<?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">2024-02-26T15:39:00.000</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 a51" order="S"/>
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                  <bond atomRefs2="a38 a53" order="S"/>
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                  <bond atomRefs2="a39 a60" order="S"/>
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                  <bond atomRefs2="a40 a79" order="S"/>
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               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
                  <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">0</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="9.4395"
                           zFract="0.42481998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a40"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           z3="6.32959"
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                     <bond atomRefs2="a31 a47" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
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                     <bond atomRefs2="a35 a42" order="S"/>
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                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
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                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
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                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33056"
                           xFract="0.75006635"
                           y3="2.11301"
                           yFract="0.25035664"
                           z3="9.42388"
                           zFract="0.42411701"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00074"
                           xFract="0.00008768"
                           y3="6.32915"
                           yFract="0.74989929"
                           z3="4.21577"
                           zFract="0.18972862"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21831"
                           xFract="0.49979976"
                           y3="6.33264"
                           yFract="0.7503128"
                           z3="4.22093"
                           zFract="0.18996085"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33404"
                           xFract="0.75047867"
                           y3="6.32995"
                           yFract="0.74999408"
                           z3="6.33817"
                           zFract="0.28524617"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3344"
                           xFract="0.75052133"
                           y3="2.10887"
                           yFract="0.24986611"
                           z3="6.28201"
                           zFract="0.28271872"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00695"
                           xFract="-0.00082346"
                           y3="6.32551"
                           yFract="0.74946801"
                           z3="8.43051"
                           zFract="0.37941089"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33219"
                           xFract="0.75025948"
                           y3="-0.05428"
                           yFract="-0.00643128"
                           z3="8.41805"
                           zFract="0.37885014"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00352"
                           xFract="-0.00041706"
                           y3="2.11128"
                           yFract="0.25015166"
                           z3="4.21715"
                           zFract="0.18979073"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10612"
                           xFract="0.24954028"
                           y3="4.22739"
                           yFract="0.50087559"
                           z3="4.21886"
                           zFract="0.18986769"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23016"
                           xFract="0.50120379"
                           y3="6.32534"
                           yFract="0.74944787"
                           z3="8.42238"
                           zFract="0.379045"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10353"
                           xFract="0.24923341"
                           y3="-0.00737"
                           yFract="-0.00087322"
                           z3="8.41761"
                           zFract="0.37883033"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33386"
                           xFract="0.75045735"
                           y3="4.21852"
                           yFract="0.49982464"
                           z3="4.21803"
                           zFract="0.18983033"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10508"
                           xFract="0.24941706"
                           y3="2.10861"
                           yFract="0.24983531"
                           z3="6.32638"
                           zFract="0.28471557"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10675"
                           xFract="0.24961493"
                           y3="-0.00735"
                           yFract="-0.00087085"
                           z3="4.22426"
                           zFract="0.19011071"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33322"
                           xFract="0.75038152"
                           y3="0.00166"
                           yFract="0.00019668"
                           z3="4.22173"
                           zFract="0.18999685"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="4.26566"
                           yFract="0.50540995"
                           z3="8.45544"
                           zFract="0.38053285"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00392"
                           xFract="-0.00046445"
                           y3="4.22536"
                           yFract="0.50063507"
                           z3="6.32898"
                           zFract="0.28483258"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21924"
                           xFract="0.49990995"
                           y3="-0.00523"
                           yFract="-0.00061967"
                           z3="6.32907"
                           zFract="0.28483663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10742"
                           xFract="0.24969431"
                           y3="6.33282"
                           yFract="0.75033412"
                           z3="6.32621"
                           zFract="0.28470792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00047"
                           xFract="0.00005569"
                           y3="-0.00469"
                           yFract="-0.00055569"
                           z3="6.33158"
                           zFract="0.28494959"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.04469"
                           xFract="0.00529502"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="8.42472"
                           zFract="0.37915032"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.17552"
                           xFract="0.49472986"
                           y3="2.11308"
                           yFract="0.25036493"
                           z3="8.42462"
                           zFract="0.37914581"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22469"
                           xFract="0.50055569"
                           y3="4.22648"
                           yFract="0.50076777"
                           z3="6.33223"
                           zFract="0.28497885"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22192"
                           xFract="0.50022749"
                           y3="2.10869"
                           yFract="0.24984479"
                           z3="4.21113"
                           zFract="0.1895198"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10384"
                           xFract="0.24927014"
                           y3="4.22753"
                           yFract="0.50089218"
                           z3="8.43973"
                           zFract="0.37982583"/>
                     <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="-0.00976"
                           xFract="-0.0011564"
                           y3="2.10936"
                           yFract="0.24992417"
                           z3="6.32534"
                           zFract="0.28466877"/>
                     <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="2.10823"
                           xFract="0.24979028"
                           y3="0.01514"
                           yFract="0.00179384"
                           z3="6.33108"
                           zFract="0.28492709"/>
                     <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"
                           x3="-0.00143"
                           xFract="-0.00016943"
                           y3="0.00091"
                           yFract="0.00010782"
                           z3="4.22425"
                           zFract="0.19011026"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01135"
                           xFract="-0.00134479"
                           y3="0.00855"
                           yFract="0.00101303"
                           z3="8.45595"
                           zFract="0.38055581"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24878673"
                           y3="2.11171"
                           yFract="0.25020261"
                           z3="4.22341"
                           zFract="0.19007246"/>
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                           x3="2.10951"
                           xFract="0.24994194"
                           y3="2.09863"
                           yFract="0.24865284"
                           z3="8.45032"
                           zFract="0.38030243"/>
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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="4.22682"
                           xFract="0.50080806"
                           y3="2.11648"
                           yFract="0.25076777"
                           z3="6.33481"
                           zFract="0.28509496"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75022867"
                           y3="0.00794"
                           yFract="0.00094076"
                           z3="6.33673"
                           zFract="0.28518137"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50018009"
                           y3="-0.00871"
                           yFract="-0.00103199"
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                           zFract="0.18938839"/>
                     <atom elementType="O"
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                           x3="4.2277"
                           xFract="0.50091232"
                           y3="0.00609"
                           yFract="0.00072156"
                           z3="8.46397"
                           zFract="0.38091674"/>
                     <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="6.34193"
                           xFract="0.75141351"
                           y3="2.10872"
                           yFract="0.24984834"
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                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33137"
                           xFract="0.75016232"
                           y3="2.11884"
                           yFract="0.25104739"
                           z3="9.5047"
                           zFract="0.42775428"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="6.32772"
                           yFract="0.74972986"
                           z3="4.21013"
                           zFract="0.1894748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21684"
                           xFract="0.49962559"
                           y3="6.33578"
                           yFract="0.75068483"
                           z3="4.22249"
                           zFract="0.19003105"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34011"
                           xFract="0.75119787"
                           y3="6.32857"
                           yFract="0.74983057"
                           z3="6.34644"
                           zFract="0.28561836"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3403"
                           xFract="0.75122038"
                           y3="2.10766"
                           yFract="0.24972275"
                           z3="6.22318"
                           zFract="0.28007111"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01362"
                           xFract="-0.00161374"
                           y3="6.31957"
                           yFract="0.74876422"
                           z3="8.41807"
                           zFract="0.37885104"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33481"
                           xFract="0.75056991"
                           y3="-0.12318"
                           yFract="-0.01459479"
                           z3="8.38748"
                           zFract="0.37747435"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="2.1132"
                           yFract="0.25037915"
                           z3="4.21312"
                           zFract="0.18960936"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10081"
                           xFract="0.24891114"
                           y3="4.23716"
                           yFract="0.50203318"
                           z3="4.21761"
                           zFract="0.18981143"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24139"
                           xFract="0.50253436"
                           y3="6.3196"
                           yFract="0.74876777"
                           z3="8.39864"
                           zFract="0.3779766"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09468"
                           xFract="0.24818483"
                           y3="-0.02028"
                           yFract="-0.00240284"
                           z3="8.38726"
                           zFract="0.37746445"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33923"
                           xFract="0.7510936"
                           y3="4.21819"
                           yFract="0.49978555"
                           z3="4.21435"
                           zFract="0.18966472"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09815"
                           xFract="0.24859597"
                           y3="2.10732"
                           yFract="0.24968246"
                           z3="6.31966"
                           zFract="0.28441314"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10192"
                           xFract="0.24904265"
                           y3="-0.01718"
                           yFract="-0.00203555"
                           z3="4.23096"
                           zFract="0.19041224"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33803"
                           xFract="0.75095142"
                           y3="0.00224"
                           yFract="0.0002654"
                           z3="4.22468"
                           zFract="0.19012961"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34204"
                           xFract="0.75142654"
                           y3="4.32714"
                           yFract="0.51269431"
                           z3="8.47709"
                           zFract="0.3815072"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00956"
                           xFract="-0.0011327"
                           y3="4.23257"
                           yFract="0.50148934"
                           z3="6.32794"
                           zFract="0.28478578"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21812"
                           xFract="0.49977725"
                           y3="-0.01161"
                           yFract="-0.00137559"
                           z3="6.32912"
                           zFract="0.28483888"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10349"
                           xFract="0.24922867"
                           y3="6.33617"
                           yFract="0.75073104"
                           z3="6.32261"
                           zFract="0.2845459"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="0.00093"
                           xFract="0.00011019"
                           y3="-0.0108"
                           yFract="-0.00127962"
                           z3="6.33523"
                           zFract="0.28511386"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.10135"
                           xFract="0.01200829"
                           y3="2.12213"
                           yFract="0.2514372"
                           z3="8.40375"
                           zFract="0.37820657"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.11906"
                           xFract="0.48804028"
                           y3="2.11665"
                           yFract="0.25078791"
                           z3="8.40427"
                           zFract="0.37822997"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23169"
                           xFract="0.50138507"
                           y3="4.23478"
                           yFract="0.50175118"
                           z3="6.33625"
                           zFract="0.28515977"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22309"
                           xFract="0.50036611"
                           y3="2.10727"
                           yFract="0.24967654"
                           z3="4.19968"
                           zFract="0.1890045"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09549"
                           xFract="0.24828081"
                           y3="4.24097"
                           yFract="0.5024846"
                           z3="8.43937"
                           zFract="0.37980963"/>
                     <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="-0.02283"
                           xFract="-0.00270498"
                           y3="2.10863"
                           yFract="0.24983768"
                           z3="6.31875"
                           zFract="0.28437219"/>
                     <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="2.10616"
                           xFract="0.24954502"
                           y3="0.03669"
                           yFract="0.00434716"
                           z3="6.33264"
                           zFract="0.2849973"/>
                     <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="-0.0033"
                           xFract="-0.000391"
                           y3="0.00159"
                           yFract="0.00018839"
                           z3="4.23077"
                           zFract="0.19040369"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02747"
                           xFract="-0.00325474"
                           y3="0.01911"
                           yFract="0.00226422"
                           z3="8.47868"
                           zFract="0.38157876"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.08604"
                           xFract="0.24716114"
                           y3="2.11344"
                           yFract="0.25040758"
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                           zFract="0.19025428"/>
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                           xFract="0.24975948"
                           y3="2.08303"
                           yFract="0.2468045"
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                           zFract="0.3809649"/>
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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="0.50190284"
                           y3="2.12599"
                           yFract="0.25189455"
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                           zFract="0.28531773"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75016588"
                           y3="2.11907"
                           yFract="0.25107464"
                           z3="9.5078"
                           zFract="0.42789379"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00117"
                           xFract="0.00013863"
                           y3="6.32767"
                           yFract="0.74972393"
                           z3="4.20991"
                           zFract="0.1894649"/>
                     <atom elementType="Ni"
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                           x3="4.21678"
                           xFract="0.49961848"
                           y3="6.3359"
                           yFract="0.75069905"
                           z3="4.22255"
                           zFract="0.19003375"/>
                     <atom elementType="Ni"
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                           x3="6.34034"
                           xFract="0.75122512"
                           y3="6.32852"
                           yFract="0.74982464"
                           z3="6.34676"
                           zFract="0.28563276"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34053"
                           xFract="0.75124763"
                           y3="2.10761"
                           yFract="0.24971682"
                           z3="6.22092"
                           zFract="0.2799694"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01387"
                           xFract="-0.00164336"
                           y3="6.31934"
                           yFract="0.74873697"
                           z3="8.41759"
                           zFract="0.37882943"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33491"
                           xFract="0.75058175"
                           y3="-0.12583"
                           yFract="-0.01490877"
                           z3="8.3863"
                           zFract="0.37742124"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00731"
                           xFract="-0.00086611"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="4.21297"
                           zFract="0.18960261"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10061"
                           xFract="0.24888744"
                           y3="4.23754"
                           yFract="0.5020782"
                           z3="4.21756"
                           zFract="0.18980918"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24182"
                           xFract="0.50258531"
                           y3="6.31937"
                           yFract="0.74874052"
                           z3="8.39773"
                           zFract="0.37793564"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09434"
                           xFract="0.24814455"
                           y3="-0.02078"
                           yFract="-0.00246209"
                           z3="8.3861"
                           zFract="0.37741224"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33943"
                           xFract="0.7511173"
                           y3="4.21818"
                           yFract="0.49978436"
                           z3="4.21421"
                           zFract="0.18965842"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09789"
                           xFract="0.24856517"
                           y3="2.10727"
                           yFract="0.24967654"
                           z3="6.3194"
                           zFract="0.28440144"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.10173"
                           xFract="0.24902014"
                           y3="-0.01756"
                           yFract="-0.00208057"
                           z3="4.23122"
                           zFract="0.19042394"/>
                     <atom elementType="Mg"
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                           x3="6.33822"
                           xFract="0.75097393"
                           y3="0.00226"
                           yFract="0.00026777"
                           z3="4.22479"
                           zFract="0.19013456"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.34231"
                           xFract="0.75145853"
                           y3="4.3295"
                           yFract="0.51297393"
                           z3="8.47792"
                           zFract="0.38154455"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.00978"
                           xFract="-0.00115877"
                           y3="4.23284"
                           yFract="0.50152133"
                           z3="6.3279"
                           zFract="0.28478398"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21807"
                           xFract="0.49977133"
                           y3="-0.01186"
                           yFract="-0.00140521"
                           z3="6.32912"
                           zFract="0.28483888"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10334"
                           xFract="0.2492109"
                           y3="6.3363"
                           yFract="0.75074645"
                           z3="6.32247"
                           zFract="0.2845396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.00095"
                           xFract="0.00011256"
                           y3="-0.01104"
                           yFract="-0.00130806"
                           z3="6.33537"
                           zFract="0.28512016"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.01226659"
                           y3="2.12239"
                           yFract="0.25146801"
                           z3="8.40295"
                           zFract="0.37817057"/>
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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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                           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="4.11689"
                           xFract="0.48778318"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
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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="6.33151"
                           xFract="0.75017891"
                           y3="2.12022"
                           yFract="0.2512109"
                           z3="9.53944"
                           zFract="0.42931773"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00124"
                           xFract="-0.00014692"
                           y3="6.32658"
                           yFract="0.74959479"
                           z3="4.20719"
                           zFract="0.18934248"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="4.22162"
                           zFract="0.1899919"/>
                     <atom elementType="Ni"
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                           x3="6.34343"
                           xFract="0.75159123"
                           y3="6.32174"
                           yFract="0.74902133"
                           z3="6.33253"
                           zFract="0.28499235"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34095"
                           xFract="0.75129739"
                           y3="2.10883"
                           yFract="0.24986137"
                           z3="6.23703"
                           zFract="0.28069442"/>
                     <atom elementType="Ni"
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                           x3="-0.00296"
                           xFract="-0.00035071"
                           y3="6.31844"
                           yFract="0.74863033"
                           z3="8.41506"
                           zFract="0.37871557"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33249"
                           xFract="0.75029502"
                           y3="-0.10344"
                           yFract="-0.01225592"
                           z3="8.38154"
                           zFract="0.37720702"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00235"
                           xFract="-0.00027844"
                           y3="2.11414"
                           yFract="0.25049052"
                           z3="4.20952"
                           zFract="0.18944734"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09964"
                           xFract="0.24877251"
                           y3="4.23809"
                           yFract="0.50214336"
                           z3="4.21588"
                           zFract="0.18973357"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23339"
                           xFract="0.50158649"
                           y3="6.32062"
                           yFract="0.74888863"
                           z3="8.39302"
                           zFract="0.37772367"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09223"
                           xFract="0.24789455"
                           y3="-0.03596"
                           yFract="-0.00426066"
                           z3="8.38023"
                           zFract="0.37714806"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34087"
                           xFract="0.75128791"
                           y3="4.22508"
                           yFract="0.5006019"
                           z3="4.20311"
                           zFract="0.18915887"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09543"
                           xFract="0.2482737"
                           y3="2.11032"
                           yFract="0.25003791"
                           z3="6.30655"
                           zFract="0.28382313"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09959"
                           xFract="0.24876659"
                           y3="-0.01844"
                           yFract="-0.00218483"
                           z3="4.23356"
                           zFract="0.19052925"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34034"
                           xFract="0.75122512"
                           y3="-0.00458"
                           yFract="-0.00054265"
                           z3="4.22614"
                           zFract="0.19019532"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34564"
                           xFract="0.75185308"
                           y3="4.33767"
                           yFract="0.51394194"
                           z3="8.48766"
                           zFract="0.3819829"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01303"
                           xFract="-0.00154384"
                           y3="4.23373"
                           yFract="0.50162678"
                           z3="6.32738"
                           zFract="0.28476058"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21837"
                           xFract="0.49980687"
                           y3="-0.00981"
                           yFract="-0.00116232"
                           z3="6.33307"
                           zFract="0.28501665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10048"
                           xFract="0.24887204"
                           y3="6.3350"
                           yFract="0.75059242"
                           z3="6.32498"
                           zFract="0.28465257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00065"
                           xFract="-0.00007701"
                           y3="-0.01078"
                           yFract="-0.00127725"
                           z3="6.34107"
                           zFract="0.28537669"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.09466"
                           xFract="0.01121564"
                           y3="2.12205"
                           yFract="0.25142773"
                           z3="8.39801"
                           zFract="0.37794824"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.12453"
                           xFract="0.48868839"
                           y3="2.1141"
                           yFract="0.25048578"
                           z3="8.40271"
                           zFract="0.37815977"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23654"
                           xFract="0.50195972"
                           y3="4.23333"
                           yFract="0.50157938"
                           z3="6.33973"
                           zFract="0.28531638"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21645"
                           xFract="0.49957938"
                           y3="2.10808"
                           yFract="0.24977251"
                           z3="4.19722"
                           zFract="0.18889379"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.09361"
                           xFract="0.24805806"
                           y3="4.25973"
                           yFract="0.50470735"
                           z3="8.43756"
                           zFract="0.37972817"/>
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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="-0.02431"
                           xFract="-0.00288033"
                           y3="2.10916"
                           yFract="0.24990047"
                           z3="6.31223"
                           zFract="0.28407876"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24967299"
                           y3="0.04538"
                           yFract="0.00537678"
                           z3="6.33004"
                           zFract="0.28488029"/>
                     <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="-0.0004372"
                           y3="-0.00105"
                           yFract="-0.00012441"
                           z3="4.2347"
                           zFract="0.19058056"/>
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                           xFract="-0.00367654"
                           y3="0.01476"
                           yFract="0.00174882"
                           z3="8.4850"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25016588"
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                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
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                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33183"
                           xFract="0.75021682"
                           y3="2.12192"
                           yFract="0.25141232"
                           z3="9.5905"
                           zFract="0.43161566"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00433"
                           xFract="-0.00051303"
                           y3="6.32474"
                           yFract="0.74937678"
                           z3="4.20179"
                           zFract="0.18909946"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22503"
                           xFract="0.50059597"
                           y3="6.33231"
                           yFract="0.7502737"
                           z3="4.21973"
                           zFract="0.18990684"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34854"
                           xFract="0.75219668"
                           y3="6.30851"
                           yFract="0.74745379"
                           z3="6.30873"
                           zFract="0.28392124"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34209"
                           xFract="0.75143246"
                           y3="2.11186"
                           yFract="0.25022038"
                           z3="6.26271"
                           zFract="0.28185014"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01594"
                           xFract="0.00188863"
                           y3="6.31749"
                           yFract="0.74851777"
                           z3="8.41054"
                           zFract="0.37851215"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32786"
                           xFract="0.74974645"
                           y3="-0.06574"
                           yFract="-0.0077891"
                           z3="8.37439"
                           zFract="0.37688524"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00506"
                           xFract="0.00059953"
                           y3="2.11539"
                           yFract="0.25063863"
                           z3="4.20297"
                           zFract="0.18915257"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09805"
                           xFract="0.24858412"
                           y3="4.24003"
                           yFract="0.50237322"
                           z3="4.21253"
                           zFract="0.18958281"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2201"
                           xFract="0.50001185"
                           y3="6.32336"
                           yFract="0.74921327"
                           z3="8.38525"
                           zFract="0.37737399"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0881"
                           xFract="0.24740521"
                           y3="-0.06108"
                           yFract="-0.00723697"
                           z3="8.36979"
                           zFract="0.37667822"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34333"
                           xFract="0.75157938"
                           y3="4.23591"
                           yFract="0.50188507"
                           z3="4.18134"
                           zFract="0.18817912"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09067"
                           xFract="0.24770972"
                           y3="2.11595"
                           yFract="0.25070498"
                           z3="6.28493"
                           zFract="0.28285014"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09588"
                           xFract="0.24832701"
                           y3="-0.02082"
                           yFract="-0.00246682"
                           z3="4.23771"
                           zFract="0.19071602"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34388"
                           xFract="0.75164455"
                           y3="-0.01538"
                           yFract="-0.00182227"
                           z3="4.22877"
                           zFract="0.19031368"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35211"
                           xFract="0.75261967"
                           y3="4.35263"
                           yFract="0.51571445"
                           z3="8.50817"
                           zFract="0.38290594"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01946"
                           xFract="-0.00230569"
                           y3="4.23513"
                           yFract="0.50179265"
                           z3="6.32645"
                           zFract="0.28471872"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21885"
                           xFract="0.49986374"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="6.34033"
                           zFract="0.28534338"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09475"
                           xFract="0.24819313"
                           y3="6.33231"
                           yFract="0.7502737"
                           z3="6.32814"
                           zFract="0.28479478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00398"
                           xFract="-0.00047156"
                           y3="-0.01014"
                           yFract="-0.00120142"
                           z3="6.35213"
                           zFract="0.28587444"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.07905"
                           xFract="0.00936611"
                           y3="2.12156"
                           yFract="0.25136967"
                           z3="8.38895"
                           zFract="0.3775405"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.13673"
                           xFract="0.49013389"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="8.4015"
                           zFract="0.37810531"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24549"
                           xFract="0.50302014"
                           y3="4.22963"
                           yFract="0.501141"
                           z3="6.34684"
                           zFract="0.28563636"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20543"
                           xFract="0.4982737"
                           y3="2.10939"
                           yFract="0.24992773"
                           z3="4.19308"
                           zFract="0.18870747"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09076"
                           xFract="0.24772038"
                           y3="4.29112"
                           yFract="0.50842654"
                           z3="8.43426"
                           zFract="0.37957966"/>
                     <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="-0.02665"
                           xFract="-0.00315758"
                           y3="2.11077"
                           yFract="0.25009123"
                           z3="6.3000"
                           zFract="0.28352835"/>
                     <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="2.11035"
                           xFract="0.25004147"
                           y3="0.05885"
                           yFract="0.00697275"
                           z3="6.32494"
                           zFract="0.28465077"/>
                     <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="-0.00048223"
                           y3="-0.00673"
                           yFract="-0.00079739"
                           z3="4.2421"
                           zFract="0.19091359"/>
                     <atom elementType="O"
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                           xFract="-0.00440403"
                           y3="0.0043"
                           yFract="0.00050948"
                           z3="8.49446"
                           zFract="0.38228893"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24648341"
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                           yFract="0.24972867"
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                           yFract="0.24508886"
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                           zFract="0.38127093"/>
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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="0.25389929"
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                           zFract="0.28385239"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75432464"
                           y3="2.09713"
                           yFract="0.24847512"
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                           xFract="0.75091351"
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                           yFract="0.24204858"
                           z3="8.62145"
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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="-0.01251659"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25107109"
                           y3="4.16214"
                           yFract="0.49314455"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.12">
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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="4.2404"
                           yFract="0.50241706"
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                           y3="0.0000"
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                           y3="2.1163"
                           yFract="0.25074645"
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                           y3="6.3300"
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                           y3="4.35354"
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                           yFract="0.75024526"
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                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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="6.33194"
                           xFract="0.75022986"
                           y3="2.12278"
                           yFract="0.25151422"
                           z3="9.60544"
                           zFract="0.43228803"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00247"
                           xFract="-0.00029265"
                           y3="6.32487"
                           yFract="0.74939218"
                           z3="4.20068"
                           zFract="0.1890495"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22406"
                           xFract="0.50048104"
                           y3="6.33266"
                           yFract="0.75031517"
                           z3="4.2193"
                           zFract="0.18988749"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34788"
                           xFract="0.75211848"
                           y3="6.30603"
                           yFract="0.74715995"
                           z3="6.3107"
                           zFract="0.2840099"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34274"
                           xFract="0.75150948"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="6.25824"
                           zFract="0.28164896"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01562"
                           xFract="0.00185071"
                           y3="6.31857"
                           yFract="0.74864573"
                           z3="8.41036"
                           zFract="0.37850405"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32712"
                           xFract="0.74965877"
                           y3="-0.06816"
                           yFract="-0.00807583"
                           z3="8.37671"
                           zFract="0.37698965"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.00294"
                           xFract="0.00034834"
                           y3="2.11494"
                           yFract="0.25058531"
                           z3="4.20194"
                           zFract="0.18910621"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09824"
                           xFract="0.24860664"
                           y3="4.2417"
                           yFract="0.50257109"
                           z3="4.21181"
                           zFract="0.18955041"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22274"
                           xFract="0.50032464"
                           y3="6.32433"
                           yFract="0.7493282"
                           z3="8.38603"
                           zFract="0.37740909"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0873"
                           xFract="0.24731043"
                           y3="-0.0586"
                           yFract="-0.00694313"
                           z3="8.36943"
                           zFract="0.37666202"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34327"
                           xFract="0.75157227"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="4.17717"
                           zFract="0.18799145"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08984"
                           xFract="0.24761137"
                           y3="2.11646"
                           yFract="0.2507654"
                           z3="6.28624"
                           zFract="0.28290909"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09595"
                           xFract="0.24833531"
                           y3="-0.02225"
                           yFract="-0.00263626"
                           z3="4.23778"
                           zFract="0.19071917"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3436"
                           xFract="0.75161137"
                           y3="-0.01339"
                           yFract="-0.00158649"
                           z3="4.22923"
                           zFract="0.19033438"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35329"
                           xFract="0.75275948"
                           y3="4.35397"
                           yFract="0.51587322"
                           z3="8.51481"
                           zFract="0.38320477"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02084"
                           xFract="-0.00246919"
                           y3="4.23498"
                           yFract="0.50177488"
                           z3="6.3264"
                           zFract="0.28471647"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2188"
                           xFract="0.49985782"
                           y3="-0.00554"
                           yFract="-0.0006564"
                           z3="6.34096"
                           zFract="0.28537174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09344"
                           xFract="0.24803791"
                           y3="6.33162"
                           yFract="0.75019194"
                           z3="6.32604"
                           zFract="0.28470027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00498"
                           xFract="-0.00059005"
                           y3="-0.00991"
                           yFract="-0.00117417"
                           z3="6.35404"
                           zFract="0.2859604"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0786"
                           xFract="0.0093128"
                           y3="2.12184"
                           yFract="0.25140284"
                           z3="8.38829"
                           zFract="0.3775108"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.13493"
                           xFract="0.48992062"
                           y3="2.10852"
                           yFract="0.24982464"
                           z3="8.40183"
                           zFract="0.37812016"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24724"
                           xFract="0.50322749"
                           y3="4.22862"
                           yFract="0.50102133"
                           z3="6.34935"
                           zFract="0.28574932"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20658"
                           xFract="0.49840995"
                           y3="2.1090"
                           yFract="0.24988152"
                           z3="4.19187"
                           zFract="0.18865302"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09051"
                           xFract="0.24769076"
                           y3="4.29019"
                           yFract="0.50831635"
                           z3="8.43406"
                           zFract="0.37957066"/>
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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="-0.02784"
                           xFract="-0.00329858"
                           y3="2.11199"
                           yFract="0.25023578"
                           z3="6.2980"
                           zFract="0.28343834"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25028436"
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                           yFract="0.00690166"
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                           zFract="0.28461881"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="-0.00044668"
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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.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="0.75025118"
                           y3="2.12542"
                           yFract="0.25182701"
                           z3="9.64663"
                           zFract="0.43414176"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="0.00261"
                           xFract="0.00030924"
                           y3="6.32548"
                           yFract="0.74946445"
                           z3="4.19866"
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                           xFract="0.50011256"
                           y3="6.33385"
                           yFract="0.75045616"
                           z3="4.21849"
                           zFract="0.18985104"/>
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                           xFract="0.75182583"
                           y3="6.30163"
                           yFract="0.74663863"
                           z3="6.31906"
                           zFract="0.28438614"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75168365"
                           y3="2.1167"
                           yFract="0.25079384"
                           z3="6.24335"
                           zFract="0.28097885"/>
                     <atom elementType="Ni"
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                           xFract="0.0014372"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="8.41052"
                           zFract="0.37851125"/>
                     <atom elementType="Ni"
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                           x3="6.32589"
                           xFract="0.74951303"
                           y3="-0.07948"
                           yFract="-0.00941706"
                           z3="8.38365"
                           zFract="0.37730198"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.0034"
                           xFract="-0.00040284"
                           y3="2.11362"
                           yFract="0.25042891"
                           z3="4.20022"
                           zFract="0.1890288"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09894"
                           xFract="0.24868957"
                           y3="4.24561"
                           yFract="0.50303436"
                           z3="4.21045"
                           zFract="0.1894892"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2313"
                           xFract="0.50133886"
                           y3="6.32636"
                           yFract="0.74956872"
                           z3="8.38908"
                           zFract="0.37754635"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08588"
                           xFract="0.24714218"
                           y3="-0.04881"
                           yFract="-0.00578318"
                           z3="8.3700"
                           zFract="0.37668767"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34277"
                           xFract="0.75151303"
                           y3="4.22691"
                           yFract="0.50081872"
                           z3="4.16978"
                           zFract="0.18765887"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08842"
                           xFract="0.24744313"
                           y3="2.11693"
                           yFract="0.25082109"
                           z3="6.29251"
                           zFract="0.28319127"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09667"
                           xFract="0.24842062"
                           y3="-0.02548"
                           yFract="-0.00301896"
                           z3="4.23737"
                           zFract="0.19070072"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34239"
                           xFract="0.75146801"
                           y3="-0.00689"
                           yFract="-0.00081635"
                           z3="4.23002"
                           zFract="0.19036994"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.35537"
                           xFract="0.75300592"
                           y3="4.35526"
                           yFract="0.51602607"
                           z3="8.52882"
                           zFract="0.38383528"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.02345"
                           xFract="-0.00277844"
                           y3="4.23446"
                           yFract="0.50171327"
                           z3="6.32642"
                           zFract="0.28471737"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.21862"
                           xFract="0.49983649"
                           y3="-0.0051"
                           yFract="-0.00060427"
                           z3="6.34153"
                           zFract="0.28539739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09095"
                           xFract="0.24774289"
                           y3="6.33026"
                           yFract="0.75003081"
                           z3="6.32034"
                           zFract="0.28444374"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
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                           xFract="-0.00083768"
                           y3="-0.00948"
                           yFract="-0.00112322"
                           z3="6.35728"
                           zFract="0.28610621"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00942536"
                           y3="2.12267"
                           yFract="0.25150118"
                           z3="8.38793"
                           zFract="0.3774946"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4891955"
                           y3="2.10779"
                           yFract="0.24973815"
                           z3="8.40283"
                           zFract="0.37816517"/>
                     <atom elementType="Zn"
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                           x3="4.25039"
                           xFract="0.50360071"
                           y3="4.22665"
                           yFract="0.50078791"
                           z3="6.35476"
                           zFract="0.2859928"/>
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                           xFract="0.49893483"
                           y3="2.10781"
                           yFract="0.24974052"
                           z3="4.18935"
                           zFract="0.1885396"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24766232"
                           y3="4.28339"
                           yFract="0.50751066"
                           z3="8.43406"
                           zFract="0.37957066"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0036173"
                           y3="2.11488"
                           yFract="0.2505782"
                           z3="6.29479"
                           zFract="0.28329388"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11717"
                           xFract="0.25084953"
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                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
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                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.33229"
                           xFract="0.75027133"
                           y3="2.12798"
                           yFract="0.25213033"
                           z3="9.68672"
                           zFract="0.43594599"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00755"
                           xFract="0.00089455"
                           y3="6.32607"
                           yFract="0.74953436"
                           z3="4.19669"
                           zFract="0.18886994"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21793"
                           xFract="0.49975474"
                           y3="6.3350"
                           yFract="0.75059242"
                           z3="4.2177"
                           zFract="0.18981548"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34301"
                           xFract="0.75154147"
                           y3="6.29735"
                           yFract="0.74613152"
                           z3="6.3272"
                           zFract="0.28475248"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34564"
                           xFract="0.75185308"
                           y3="2.11994"
                           yFract="0.25117773"
                           z3="6.22886"
                           zFract="0.28032673"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00872"
                           xFract="0.00103318"
                           y3="6.3242"
                           yFract="0.7493128"
                           z3="8.41068"
                           zFract="0.37851845"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32468"
                           xFract="0.74936967"
                           y3="-0.09049"
                           yFract="-0.01072156"
                           z3="8.39041"
                           zFract="0.37760621"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00956"
                           xFract="-0.0011327"
                           y3="2.11233"
                           yFract="0.25027607"
                           z3="4.19854"
                           zFract="0.1889532"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09963"
                           xFract="0.24877133"
                           y3="4.24941"
                           yFract="0.5034846"
                           z3="4.20914"
                           zFract="0.18943024"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23962"
                           xFract="0.50232464"
                           y3="6.32833"
                           yFract="0.74980213"
                           z3="8.39204"
                           zFract="0.37767957"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0845"
                           xFract="0.24697867"
                           y3="-0.03929"
                           yFract="-0.00465521"
                           z3="8.37054"
                           zFract="0.37671197"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34229"
                           xFract="0.75145616"
                           y3="4.22022"
                           yFract="0.50002607"
                           z3="4.16258"
                           zFract="0.18733483"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08704"
                           xFract="0.24727962"
                           y3="2.11739"
                           yFract="0.25087559"
                           z3="6.29862"
                           zFract="0.28346625"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09737"
                           xFract="0.24850355"
                           y3="-0.02862"
                           yFract="-0.003391"
                           z3="4.23697"
                           zFract="0.19068272"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34121"
                           xFract="0.7513282"
                           y3="-0.00056"
                           yFract="-0.00006635"
                           z3="4.23079"
                           zFract="0.19040459"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3574"
                           xFract="0.75324645"
                           y3="4.35651"
                           yFract="0.51617417"
                           z3="8.54246"
                           zFract="0.38444914"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02598"
                           xFract="-0.0030782"
                           y3="4.23396"
                           yFract="0.50165403"
                           z3="6.32645"
                           zFract="0.28471872"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21843"
                           xFract="0.49981398"
                           y3="-0.00466"
                           yFract="-0.00055213"
                           z3="6.34208"
                           zFract="0.28542214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08852"
                           xFract="0.24745498"
                           y3="6.32895"
                           yFract="0.74987559"
                           z3="6.3148"
                           zFract="0.28419442"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.00911"
                           xFract="-0.00107938"
                           y3="-0.00906"
                           yFract="-0.00107346"
                           z3="6.36043"
                           zFract="0.28624797"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.08048"
                           xFract="0.00953555"
                           y3="2.12347"
                           yFract="0.25159597"
                           z3="8.38758"
                           zFract="0.37747885"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.12285"
                           xFract="0.48848934"
                           y3="2.10708"
                           yFract="0.24965403"
                           z3="8.40381"
                           zFract="0.37820927"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25346"
                           xFract="0.50396445"
                           y3="4.22473"
                           yFract="0.50056043"
                           z3="6.36001"
                           zFract="0.28622907"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21532"
                           xFract="0.4994455"
                           y3="2.10665"
                           yFract="0.24960308"
                           z3="4.18691"
                           zFract="0.18842979"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09003"
                           xFract="0.24763389"
                           y3="4.27678"
                           yFract="0.50672749"
                           z3="8.43405"
                           zFract="0.37957021"/>
                     <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="-0.03315"
                           xFract="-0.00392773"
                           y3="2.1177"
                           yFract="0.25091232"
                           z3="6.29167"
                           zFract="0.28315347"/>
                     <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="2.12181"
                           xFract="0.25139929"
                           y3="0.05137"
                           yFract="0.00608649"
                           z3="6.32225"
                           zFract="0.2845297"/>
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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="-0.00025355"
                           y3="-0.0155"
                           yFract="-0.00183649"
                           z3="4.25113"
                           zFract="0.19131998"/>
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                           xFract="-0.00541351"
                           y3="-0.01461"
                           yFract="-0.00173104"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24644668"
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                           yFract="0.24985545"
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                           xFract="0.24913863"
                           y3="2.06648"
                           yFract="0.2448436"
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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="0.50310427"
                           y3="2.15808"
                           yFract="0.25569668"
                           z3="6.30279"
                           zFract="0.28365392"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74769313"
                           y3="0.06511"
                           yFract="0.00771445"
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                           zFract="0.28562196"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50043365"
                           y3="-0.02612"
                           yFract="-0.00309479"
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                           zFract="0.18831548"/>
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                           xFract="0.50304502"
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                           yFract="-0.00257938"
                           z3="8.53626"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.36943"
                           xFract="0.7546718"
                           y3="2.09679"
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                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33252"
                           xFract="0.75029858"
                           y3="2.12722"
                           yFract="0.25204028"
                           z3="9.72191"
                           zFract="0.4375297"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00676"
                           xFract="0.00080095"
                           y3="6.3273"
                           yFract="0.74968009"
                           z3="4.19693"
                           zFract="0.18888074"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21994"
                           xFract="0.49999289"
                           y3="6.33463"
                           yFract="0.75054858"
                           z3="4.21646"
                           zFract="0.18975968"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34041"
                           xFract="0.75123341"
                           y3="6.29317"
                           yFract="0.74563626"
                           z3="6.32783"
                           zFract="0.28478083"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34373"
                           xFract="0.75162678"
                           y3="2.12081"
                           yFract="0.25128081"
                           z3="6.2180"
                           zFract="0.27983798"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00888"
                           xFract="0.00105213"
                           y3="6.32481"
                           yFract="0.74938507"
                           z3="8.41165"
                           zFract="0.37856211"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32323"
                           xFract="0.74919787"
                           y3="-0.08576"
                           yFract="-0.01016114"
                           z3="8.40221"
                           zFract="0.37813726"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00896"
                           xFract="-0.00106161"
                           y3="2.1109"
                           yFract="0.25010664"
                           z3="4.19487"
                           zFract="0.18878803"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10161"
                           xFract="0.24900592"
                           y3="4.24869"
                           yFract="0.50339929"
                           z3="4.20847"
                           zFract="0.18940009"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24414"
                           xFract="0.50286019"
                           y3="6.32938"
                           yFract="0.74992654"
                           z3="8.39493"
                           zFract="0.37780963"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08536"
                           xFract="0.24708057"
                           y3="-0.03521"
                           yFract="-0.0041718"
                           z3="8.37334"
                           zFract="0.37683798"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34135"
                           xFract="0.75134479"
                           y3="4.21856"
                           yFract="0.49982938"
                           z3="4.15893"
                           zFract="0.18717057"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08725"
                           xFract="0.2473045"
                           y3="2.11716"
                           yFract="0.25084834"
                           z3="6.29774"
                           zFract="0.28342664"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09882"
                           xFract="0.24867536"
                           y3="-0.0273"
                           yFract="-0.0032346"
                           z3="4.23566"
                           zFract="0.19062376"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33997"
                           xFract="0.75118128"
                           y3="-0.00086"
                           yFract="-0.0001019"
                           z3="4.2308"
                           zFract="0.19040504"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35849"
                           xFract="0.75337559"
                           y3="4.35242"
                           yFract="0.51568957"
                           z3="8.56084"
                           zFract="0.38527633"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02888"
                           xFract="-0.0034218"
                           y3="4.23582"
                           yFract="0.50187441"
                           z3="6.32652"
                           zFract="0.28472187"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2189"
                           xFract="0.49986967"
                           y3="-0.00572"
                           yFract="-0.00067773"
                           z3="6.34238"
                           zFract="0.28543564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08693"
                           xFract="0.24726659"
                           y3="6.32858"
                           yFract="0.74983175"
                           z3="6.31535"
                           zFract="0.28421917"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01288"
                           xFract="-0.00152607"
                           y3="-0.01122"
                           yFract="-0.00132938"
                           z3="6.36063"
                           zFract="0.28625698"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.06913"
                           xFract="0.00819076"
                           y3="2.12584"
                           yFract="0.25187678"
                           z3="8.39088"
                           zFract="0.37762736"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.13186"
                           xFract="0.48955687"
                           y3="2.10612"
                           yFract="0.24954028"
                           z3="8.40767"
                           zFract="0.37838299"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25636"
                           xFract="0.50430806"
                           y3="4.2243"
                           yFract="0.50050948"
                           z3="6.36673"
                           zFract="0.2865315"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21616"
                           xFract="0.49954502"
                           y3="2.1058"
                           yFract="0.24950237"
                           z3="4.1857"
                           zFract="0.18837534"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08967"
                           xFract="0.24759123"
                           y3="4.27149"
                           yFract="0.50610071"
                           z3="8.43604"
                           zFract="0.37965977"/>
                     <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="-0.03173"
                           xFract="-0.00375948"
                           y3="2.1221"
                           yFract="0.25143365"
                           z3="6.29504"
                           zFract="0.28330513"/>
                     <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="2.12872"
                           xFract="0.25221801"
                           y3="0.04513"
                           yFract="0.00534716"
                           z3="6.32405"
                           zFract="0.28461071"/>
                     <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="-0.00145"
                           xFract="-0.0001718"
                           y3="-0.01547"
                           yFract="-0.00183294"
                           z3="4.25532"
                           zFract="0.19150855"/>
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                           id="a48"
                           x3="-0.0443"
                           xFract="-0.00524882"
                           y3="-0.01769"
                           yFract="-0.00209597"
                           z3="8.48483"
                           zFract="0.38185554"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24625711"
                           y3="2.11042"
                           yFract="0.25004976"
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                           zFract="0.18871557"/>
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                           xFract="0.24883175"
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                           yFract="0.24507464"
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                           zFract="0.38020117"/>
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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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                           zFract="0.28386724"/>
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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.19">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.75029976"
                           y3="2.12725"
                           yFract="0.25204384"
                           z3="9.73344"
                           zFract="0.4380486"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00632"
                           xFract="0.00074882"
                           y3="6.32752"
                           yFract="0.74970616"
                           z3="4.1971"
                           zFract="0.18888839"/>
                     <atom elementType="Ni"
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                           x3="4.22058"
                           xFract="0.50006872"
                           y3="6.33442"
                           yFract="0.7505237"
                           z3="4.21621"
                           zFract="0.18974842"/>
                     <atom elementType="Ni"
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                           x3="6.33997"
                           xFract="0.75118128"
                           y3="6.29236"
                           yFract="0.74554028"
                           z3="6.32746"
                           zFract="0.28476418"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.34323"
                           xFract="0.75156754"
                           y3="2.12083"
                           yFract="0.25128318"
                           z3="6.21639"
                           zFract="0.27976553"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00913"
                           xFract="0.00108175"
                           y3="6.32477"
                           yFract="0.74938033"
                           z3="8.41183"
                           zFract="0.37857021"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32295"
                           xFract="0.74916469"
                           y3="-0.08378"
                           yFract="-0.00992654"
                           z3="8.40469"
                           zFract="0.37824887"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00848"
                           xFract="-0.00100474"
                           y3="2.11068"
                           yFract="0.25008057"
                           z3="4.19416"
                           zFract="0.18875608"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10204"
                           xFract="0.24905687"
                           y3="4.24831"
                           yFract="0.50335427"
                           z3="4.20841"
                           zFract="0.18939739"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2447"
                           xFract="0.50292654"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="8.39538"
                           zFract="0.37782988"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08565"
                           xFract="0.24711493"
                           y3="-0.03477"
                           yFract="-0.00411967"
                           z3="8.37395"
                           zFract="0.37686544"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34117"
                           xFract="0.75132346"
                           y3="4.21861"
                           yFract="0.49983531"
                           z3="4.15845"
                           zFract="0.18714896"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08736"
                           xFract="0.24731754"
                           y3="2.11711"
                           yFract="0.25084242"
                           z3="6.29722"
                           zFract="0.28340324"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09912"
                           xFract="0.2487109"
                           y3="-0.02684"
                           yFract="-0.00318009"
                           z3="4.23542"
                           zFract="0.19061296"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33973"
                           xFract="0.75115284"
                           y3="-0.00134"
                           yFract="-0.00015877"
                           z3="4.23077"
                           zFract="0.19040369"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.35866"
                           xFract="0.75339573"
                           y3="4.35134"
                           yFract="0.51556161"
                           z3="8.56476"
                           zFract="0.38545275"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.02943"
                           xFract="-0.00348697"
                           y3="4.23628"
                           yFract="0.50192891"
                           z3="6.32656"
                           zFract="0.28472367"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21898"
                           xFract="0.49987915"
                           y3="-0.00601"
                           yFract="-0.00071209"
                           z3="6.34248"
                           zFract="0.28544014"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08671"
                           xFract="0.24724052"
                           y3="6.32859"
                           yFract="0.74983294"
                           z3="6.31589"
                           zFract="0.28424347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.01369"
                           xFract="-0.00162204"
                           y3="-0.01176"
                           yFract="-0.00139336"
                           z3="6.36055"
                           zFract="0.28625338"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.06617"
                           xFract="0.00784005"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="8.39175"
                           zFract="0.37766652"/>
                     <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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                           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="4.13448"
                           xFract="0.4898673"
                           y3="2.10591"
                           yFract="0.2495154"
                           z3="8.40866"
                           zFract="0.37842754"/>
                     <atom elementType="Zn"
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                           x3="4.25689"
                           xFract="0.50437085"
                           y3="4.22429"
                           yFract="0.50050829"
                           z3="6.36814"
                           zFract="0.28659496"/>
                     <atom elementType="Zn"
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                           x3="4.21607"
                           xFract="0.49953436"
                           y3="2.1057"
                           yFract="0.24949052"
                           z3="4.1856"
                           zFract="0.18837084"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.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>
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                           id="a1"
                           x3="6.33268"
                           xFract="0.75031754"
                           y3="2.12754"
                           yFract="0.2520782"
                           z3="9.83718"
                           zFract="0.44271737"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0024"
                           xFract="0.00028436"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="4.19865"
                           zFract="0.18895815"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22633"
                           xFract="0.50075"
                           y3="6.33255"
                           yFract="0.75030213"
                           z3="4.21395"
                           zFract="0.18964671"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33599"
                           xFract="0.75070972"
                           y3="6.28502"
                           yFract="0.74467062"
                           z3="6.32413"
                           zFract="0.28461431"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33872"
                           xFract="0.75103318"
                           y3="2.12106"
                           yFract="0.25131043"
                           z3="6.20192"
                           zFract="0.27911431"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01133"
                           xFract="0.00134242"
                           y3="6.32433"
                           yFract="0.7493282"
                           z3="8.41346"
                           zFract="0.37864356"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32049"
                           xFract="0.74887322"
                           y3="-0.06598"
                           yFract="-0.00781754"
                           z3="8.42706"
                           zFract="0.37925563"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00415"
                           xFract="-0.00049171"
                           y3="2.10867"
                           yFract="0.24984242"
                           z3="4.18773"
                           zFract="0.1884667"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10591"
                           xFract="0.2495154"
                           y3="4.24496"
                           yFract="0.50295735"
                           z3="4.20789"
                           zFract="0.18937399"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24972"
                           xFract="0.50352133"
                           y3="6.33076"
                           yFract="0.75009005"
                           z3="8.39948"
                           zFract="0.3780144"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08824"
                           xFract="0.2474218"
                           y3="-0.03077"
                           yFract="-0.00364573"
                           z3="8.37938"
                           zFract="0.37710981"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33949"
                           xFract="0.75112441"
                           y3="4.2190"
                           yFract="0.49988152"
                           z3="4.15409"
                           zFract="0.18695275"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08837"
                           xFract="0.2474372"
                           y3="2.11663"
                           yFract="0.25078555"
                           z3="6.2926"
                           zFract="0.28319532"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10187"
                           xFract="0.24903673"
                           y3="-0.02275"
                           yFract="-0.0026955"
                           z3="4.2333"
                           zFract="0.19051755"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33757"
                           xFract="0.75089692"
                           y3="-0.00569"
                           yFract="-0.00067417"
                           z3="4.23053"
                           zFract="0.19039289"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36014"
                           xFract="0.75357109"
                           y3="4.3416"
                           yFract="0.51440758"
                           z3="8.60009"
                           zFract="0.38704275"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0344"
                           xFract="-0.00407583"
                           y3="4.24038"
                           yFract="0.50241469"
                           z3="6.32694"
                           zFract="0.28474077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21977"
                           xFract="0.49997275"
                           y3="-0.00859"
                           yFract="-0.00101777"
                           z3="6.34338"
                           zFract="0.28548065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08471"
                           xFract="0.24700355"
                           y3="6.32869"
                           yFract="0.74984479"
                           z3="6.32067"
                           zFract="0.2844586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02096"
                           xFract="-0.00248341"
                           y3="-0.01668"
                           yFract="-0.0019763"
                           z3="6.35984"
                           zFract="0.28622142"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.03956"
                           xFract="0.0046872"
                           y3="2.13137"
                           yFract="0.25253199"
                           z3="8.39957"
                           zFract="0.37801845"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.15803"
                           xFract="0.49265758"
                           y3="2.10407"
                           yFract="0.24929739"
                           z3="8.41755"
                           zFract="0.37882763"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26165"
                           xFract="0.50493483"
                           y3="4.22419"
                           yFract="0.50049645"
                           z3="6.38086"
                           zFract="0.28716742"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21522"
                           xFract="0.49943365"
                           y3="2.10477"
                           yFract="0.24938033"
                           z3="4.18467"
                           zFract="0.18832898"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0887"
                           xFract="0.2474763"
                           y3="4.26204"
                           yFract="0.50498104"
                           z3="8.44097"
                           zFract="0.37988164"/>
                     <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="-0.02725"
                           xFract="-0.00322867"
                           y3="2.1314"
                           yFract="0.25253555"
                           z3="6.30501"
                           zFract="0.28375383"/>
                     <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="2.14351"
                           xFract="0.25397038"
                           y3="0.03161"
                           yFract="0.00374526"
                           z3="6.32823"
                           zFract="0.28479883"/>
                     <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="-0.00006754"
                           y3="-0.01315"
                           yFract="-0.00155806"
                           z3="4.26392"
                           zFract="0.19189559"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00459716"
                           y3="-0.02059"
                           yFract="-0.00243957"
                           z3="8.47111"
                           zFract="0.38123807"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07491"
                           xFract="0.24584242"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="4.19561"
                           zFract="0.18882133"/>
                     <atom elementType="O"
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                           x3="2.09292"
                           xFract="0.2479763"
                           y3="2.07459"
                           yFract="0.2458045"
                           z3="8.42944"
                           zFract="0.37936274"/>
                     <atom elementType="O"
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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="4.24331"
                           xFract="0.50276185"
                           y3="2.17686"
                           yFract="0.2579218"
                           z3="6.31971"
                           zFract="0.28441539"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74366825"
                           y3="0.10565"
                           yFract="0.01251777"
                           z3="6.35539"
                           zFract="0.28602115"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33275"
                           xFract="0.75032583"
                           y3="2.12768"
                           yFract="0.25209479"
                           z3="9.88652"
                           zFract="0.44493789"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="6.33047"
                           yFract="0.75005569"
                           z3="4.19939"
                           zFract="0.18899145"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22906"
                           xFract="0.50107346"
                           y3="6.33166"
                           yFract="0.75019668"
                           z3="4.21288"
                           zFract="0.18959856"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33409"
                           xFract="0.7504846"
                           y3="6.28154"
                           yFract="0.74425829"
                           z3="6.32255"
                           zFract="0.2845432"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33657"
                           xFract="0.75077844"
                           y3="2.12117"
                           yFract="0.25132346"
                           z3="6.19503"
                           zFract="0.27880423"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01238"
                           xFract="0.00146682"
                           y3="6.32412"
                           yFract="0.74930332"
                           z3="8.41423"
                           zFract="0.37867822"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31932"
                           xFract="0.7487346"
                           y3="-0.05751"
                           yFract="-0.00681398"
                           z3="8.43769"
                           zFract="0.37973402"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00209"
                           xFract="-0.00024763"
                           y3="2.10772"
                           yFract="0.24972986"
                           z3="4.18468"
                           zFract="0.18832943"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10774"
                           xFract="0.24973223"
                           y3="4.24336"
                           yFract="0.50276777"
                           z3="4.20765"
                           zFract="0.18936319"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25211"
                           xFract="0.5038045"
                           y3="6.33136"
                           yFract="0.75016114"
                           z3="8.40142"
                           zFract="0.37810171"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08948"
                           xFract="0.24756872"
                           y3="-0.02886"
                           yFract="-0.00341943"
                           z3="8.38196"
                           zFract="0.37722592"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33869"
                           xFract="0.75102962"
                           y3="4.21918"
                           yFract="0.49990284"
                           z3="4.15202"
                           zFract="0.18685959"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08885"
                           xFract="0.24749408"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="6.2904"
                           zFract="0.28309631"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10318"
                           xFract="0.24919194"
                           y3="-0.02081"
                           yFract="-0.00246564"
                           z3="4.23229"
                           zFract="0.1904721"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33654"
                           xFract="0.75077488"
                           y3="-0.00776"
                           yFract="-0.00091943"
                           z3="4.23041"
                           zFract="0.19038749"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36084"
                           xFract="0.75365403"
                           y3="4.33696"
                           yFract="0.51385782"
                           z3="8.61689"
                           zFract="0.38779883"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.03676"
                           xFract="-0.00435545"
                           y3="4.24234"
                           yFract="0.50264692"
                           z3="6.32712"
                           zFract="0.28474887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22014"
                           xFract="0.50001659"
                           y3="-0.00982"
                           yFract="-0.00116351"
                           z3="6.3438"
                           zFract="0.28549955"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08376"
                           xFract="0.246891"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="6.32295"
                           zFract="0.28456121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02442"
                           xFract="-0.00289336"
                           y3="-0.01902"
                           yFract="-0.00225355"
                           z3="6.3595"
                           zFract="0.28620612"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02691"
                           xFract="0.00318839"
                           y3="2.13374"
                           yFract="0.2528128"
                           z3="8.40329"
                           zFract="0.37818587"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.16923"
                           xFract="0.4939846"
                           y3="2.10319"
                           yFract="0.24919313"
                           z3="8.42178"
                           zFract="0.379018"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26392"
                           xFract="0.50520379"
                           y3="4.22414"
                           yFract="0.50049052"
                           z3="6.3869"
                           zFract="0.28743924"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21481"
                           xFract="0.49938507"
                           y3="2.10433"
                           yFract="0.2493282"
                           z3="4.18423"
                           zFract="0.18830918"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08829"
                           xFract="0.24742773"
                           y3="4.2580"
                           yFract="0.50450237"
                           z3="8.44308"
                           zFract="0.3799766"/>
                     <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="-0.02533"
                           xFract="-0.00300118"
                           y3="2.13537"
                           yFract="0.25300592"
                           z3="6.30928"
                           zFract="0.28394599"/>
                     <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="2.14983"
                           xFract="0.25471919"
                           y3="0.02582"
                           yFract="0.00305924"
                           z3="6.33001"
                           zFract="0.28487894"/>
                     <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="-0.00019"
                           xFract="-0.00002251"
                           y3="-0.01215"
                           yFract="-0.00143957"
                           z3="4.2676"
                           zFract="0.19206121"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03645"
                           xFract="-0.00431872"
                           y3="-0.02184"
                           yFract="-0.00258768"
                           z3="8.46524"
                           zFract="0.3809739"/>
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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="0.24566469"
                           y3="2.11522"
                           yFract="0.25061848"
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                           zFract="0.18886634"/>
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                           xFract="0.24761137"
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                           z3="8.42147"
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                           xFract="0.5000"
                           y3="2.1100"
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                           xFract="0.50263981"
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                           yFract="0.2585545"
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                           zFract="0.28465032"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.24">
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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="0.75033886"
                           y3="2.12602"
                           yFract="0.2518981"
                           z3="9.90081"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.0000782"
                           y3="6.32999"
                           yFract="0.74999882"
                           z3="4.19989"
                           zFract="0.18901395"/>
                     <atom elementType="Ni"
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                           x3="4.22907"
                           xFract="0.50107464"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="4.21292"
                           zFract="0.18960036"/>
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                           x3="6.33452"
                           xFract="0.75053555"
                           y3="6.28067"
                           yFract="0.74415521"
                           z3="6.32153"
                           zFract="0.2844973"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33645"
                           xFract="0.75076422"
                           y3="2.12129"
                           yFract="0.25133768"
                           z3="6.19681"
                           zFract="0.27888434"/>
                     <atom elementType="Ni"
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                           x3="0.01245"
                           xFract="0.00147512"
                           y3="6.32328"
                           yFract="0.74920379"
                           z3="8.4137"
                           zFract="0.37865437"/>
                     <atom elementType="Ni"
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                           x3="6.31966"
                           xFract="0.74877488"
                           y3="-0.0546"
                           yFract="-0.00646919"
                           z3="8.43915"
                           zFract="0.37979973"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00194"
                           xFract="-0.00022986"
                           y3="2.1083"
                           yFract="0.24979858"
                           z3="4.18536"
                           zFract="0.18836004"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10794"
                           xFract="0.24975592"
                           y3="4.24324"
                           yFract="0.50275355"
                           z3="4.20818"
                           zFract="0.18938704"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25163"
                           xFract="0.50374763"
                           y3="6.33133"
                           yFract="0.75015758"
                           z3="8.4007"
                           zFract="0.37806931"/>
                     <atom elementType="Mg"
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                           x3="2.08985"
                           xFract="0.24761256"
                           y3="-0.02841"
                           yFract="-0.00336611"
                           z3="8.38175"
                           zFract="0.37721647"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33875"
                           xFract="0.75103673"
                           y3="4.21993"
                           yFract="0.49999171"
                           z3="4.15219"
                           zFract="0.18686724"/>
                     <atom elementType="Mg"
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                           x3="2.08885"
                           xFract="0.24749408"
                           y3="2.11656"
                           yFract="0.25077725"
                           z3="6.29086"
                           zFract="0.28311701"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.10336"
                           xFract="0.24921327"
                           y3="-0.02093"
                           yFract="-0.00247986"
                           z3="4.2329"
                           zFract="0.19049955"/>
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                           x3="6.33636"
                           xFract="0.75075355"
                           y3="-0.00867"
                           yFract="-0.00102725"
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                           zFract="0.19039379"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3612"
                           xFract="0.75369668"
                           y3="4.33569"
                           yFract="0.51370735"
                           z3="8.6226"
                           zFract="0.38805581"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.03679"
                           xFract="-0.004359"
                           y3="4.24204"
                           yFract="0.50261137"
                           z3="6.32752"
                           zFract="0.28476688"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.21962"
                           xFract="0.49995498"
                           y3="-0.01011"
                           yFract="-0.00119787"
                           z3="6.34453"
                           zFract="0.2855324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08423"
                           xFract="0.24694668"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="6.32457"
                           zFract="0.28463411"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00297749"
                           y3="-0.01949"
                           yFract="-0.00230924"
                           z3="6.35976"
                           zFract="0.28621782"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00272867"
                           y3="2.13451"
                           yFract="0.25290403"
                           z3="8.40478"
                           zFract="0.37825293"/>
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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="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4944064"
                           y3="2.10304"
                           yFract="0.24917536"
                           z3="8.42384"
                           zFract="0.37911071"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
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                     <bond atomRefs2="a40 a72" 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.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="6.33332"
                           xFract="0.75039336"
                           y3="2.11893"
                           yFract="0.25105806"
                           z3="9.96423"
                           zFract="0.44843519"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00185"
                           xFract="0.00021919"
                           y3="6.32765"
                           yFract="0.74972156"
                           z3="4.2020"
                           zFract="0.18910891"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22831"
                           xFract="0.5009846"
                           y3="6.32701"
                           yFract="0.74964573"
                           z3="4.21339"
                           zFract="0.18962151"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33634"
                           xFract="0.75075118"
                           y3="6.27737"
                           yFract="0.74376422"
                           z3="6.31787"
                           zFract="0.28433258"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="2.12196"
                           yFract="0.25141706"
                           z3="6.2058"
                           zFract="0.27928893"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01226"
                           xFract="0.00145261"
                           y3="6.31955"
                           yFract="0.74876185"
                           z3="8.41103"
                           zFract="0.3785342"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32141"
                           xFract="0.74898223"
                           y3="-0.0439"
                           yFract="-0.00520142"
                           z3="8.44359"
                           zFract="0.37999955"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00194"
                           xFract="-0.00022986"
                           y3="2.11109"
                           yFract="0.25012915"
                           z3="4.18917"
                           zFract="0.1885315"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10844"
                           xFract="0.24981517"
                           y3="4.24314"
                           yFract="0.50274171"
                           z3="4.21059"
                           zFract="0.1894955"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24922"
                           xFract="0.50346209"
                           y3="6.33111"
                           yFract="0.75013152"
                           z3="8.39712"
                           zFract="0.37790819"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09121"
                           xFract="0.2477737"
                           y3="-0.02641"
                           yFract="-0.00312915"
                           z3="8.38019"
                           zFract="0.37714626"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33917"
                           xFract="0.75108649"
                           y3="4.22276"
                           yFract="0.50032701"
                           z3="4.15336"
                           zFract="0.18691989"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08871"
                           xFract="0.24747749"
                           y3="2.11744"
                           yFract="0.25088152"
                           z3="6.29386"
                           zFract="0.28325203"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10392"
                           xFract="0.24927962"
                           y3="-0.02188"
                           yFract="-0.00259242"
                           z3="4.23576"
                           zFract="0.19062826"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33565"
                           xFract="0.75066943"
                           y3="-0.01185"
                           yFract="-0.00140403"
                           z3="4.2313"
                           zFract="0.19042754"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36258"
                           xFract="0.75386019"
                           y3="4.33089"
                           yFract="0.51313863"
                           z3="8.64539"
                           zFract="0.38908146"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.03643"
                           xFract="-0.00431635"
                           y3="4.2402"
                           yFract="0.50239336"
                           z3="6.3294"
                           zFract="0.28485149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21725"
                           xFract="0.49967417"
                           y3="-0.01101"
                           yFract="-0.0013045"
                           z3="6.34762"
                           zFract="0.28567147"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.0866"
                           xFract="0.24722749"
                           y3="6.3314"
                           yFract="0.75016588"
                           z3="6.33107"
                           zFract="0.28492664"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02757"
                           xFract="-0.00326659"
                           y3="-0.02103"
                           yFract="-0.00249171"
                           z3="6.3609"
                           zFract="0.28626913"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0081"
                           xFract="0.00095972"
                           y3="2.13758"
                           yFract="0.25326777"
                           z3="8.4110"
                           zFract="0.37853285"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.18649"
                           xFract="0.49602962"
                           y3="2.10261"
                           yFract="0.24912441"
                           z3="8.43254"
                           zFract="0.37950225"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26443"
                           xFract="0.50526422"
                           y3="4.22274"
                           yFract="0.50032464"
                           z3="6.39642"
                           zFract="0.28786769"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21069"
                           xFract="0.49889692"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="4.18937"
                           zFract="0.1885405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08571"
                           xFract="0.24712204"
                           y3="4.24906"
                           yFract="0.50344313"
                           z3="8.44601"
                           zFract="0.38010846"/>
                     <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="-0.02568"
                           xFract="-0.00304265"
                           y3="2.1399"
                           yFract="0.25354265"
                           z3="6.31472"
                           zFract="0.28419082"/>
                     <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="2.15959"
                           xFract="0.25587559"
                           y3="0.01731"
                           yFract="0.00205095"
                           z3="6.32719"
                           zFract="0.28475203"/>
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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="-0.00036374"
                           y3="-0.00793"
                           yFract="-0.00093957"
                           z3="4.27332"
                           zFract="0.19231863"/>
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                           xFract="-0.00374882"
                           y3="-0.01691"
                           yFract="-0.00200355"
                           z3="8.4546"
                           zFract="0.38049505"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24595735"
                           y3="2.11408"
                           yFract="0.25048341"
                           z3="4.21008"
                           zFract="0.18947255"/>
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                           x3="2.08651"
                           xFract="0.24721682"
                           y3="2.08946"
                           yFract="0.24756635"
                           z3="8.41699"
                           zFract="0.37880243"/>
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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="4.2385"
                           xFract="0.50219194"
                           y3="2.18866"
                           yFract="0.25931991"
                           z3="6.3311"
                           zFract="0.28492799"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.25219"
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                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33377"
                           xFract="0.75044668"
                           y3="2.11203"
                           yFract="0.25024052"
                           z3="10.03153"
                           zFract="0.451464"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00455"
                           xFract="0.0005391"
                           y3="6.32473"
                           yFract="0.74937559"
                           z3="4.20397"
                           zFract="0.18919757"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2258"
                           xFract="0.5006872"
                           y3="6.32369"
                           yFract="0.74925237"
                           z3="4.2145"
                           zFract="0.18967147"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33811"
                           xFract="0.7509609"
                           y3="6.27507"
                           yFract="0.74349171"
                           z3="6.31592"
                           zFract="0.28424482"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33693"
                           xFract="0.75082109"
                           y3="2.12302"
                           yFract="0.25154265"
                           z3="6.21778"
                           zFract="0.27982808"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0109"
                           xFract="0.00129147"
                           y3="6.31559"
                           yFract="0.74829265"
                           z3="8.40745"
                           zFract="0.37837309"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32379"
                           xFract="0.74926422"
                           y3="-0.03751"
                           yFract="-0.00444431"
                           z3="8.44383"
                           zFract="0.38001035"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00336"
                           xFract="-0.0003981"
                           y3="2.1145"
                           yFract="0.25053318"
                           z3="4.19499"
                           zFract="0.18879343"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10811"
                           xFract="0.24977607"
                           y3="4.24395"
                           yFract="0.50283768"
                           z3="4.21331"
                           zFract="0.18961791"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2461"
                           xFract="0.50309242"
                           y3="6.33071"
                           yFract="0.75008412"
                           z3="8.39246"
                           zFract="0.37769847"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09199"
                           xFract="0.24786611"
                           y3="-0.02431"
                           yFract="-0.00288033"
                           z3="8.37717"
                           zFract="0.37701035"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33995"
                           xFract="0.75117891"
                           y3="4.22473"
                           yFract="0.50056043"
                           z3="4.1556"
                           zFract="0.1870207"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08828"
                           xFract="0.24742654"
                           y3="2.11867"
                           yFract="0.25102725"
                           z3="6.29909"
                           zFract="0.2834874"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10397"
                           xFract="0.24928555"
                           y3="-0.02378"
                           yFract="-0.00281754"
                           z3="4.23919"
                           zFract="0.19078263"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33509"
                           xFract="0.75060308"
                           y3="-0.01328"
                           yFract="-0.00157346"
                           z3="4.23244"
                           zFract="0.19047885"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36364"
                           xFract="0.75398578"
                           y3="4.32769"
                           yFract="0.51275948"
                           z3="8.66392"
                           zFract="0.38991539"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0349"
                           xFract="-0.00413507"
                           y3="4.23709"
                           yFract="0.50202488"
                           z3="6.3316"
                           zFract="0.2849505"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21458"
                           xFract="0.49935782"
                           y3="-0.01109"
                           yFract="-0.00131398"
                           z3="6.35065"
                           zFract="0.28580783"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08974"
                           xFract="0.24759953"
                           y3="6.33368"
                           yFract="0.75043602"
                           z3="6.33647"
                           zFract="0.28516967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02869"
                           xFract="-0.00339929"
                           y3="-0.02152"
                           yFract="-0.00254976"
                           z3="6.36217"
                           zFract="0.28632628"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00272"
                           xFract="-0.00032227"
                           y3="2.14002"
                           yFract="0.25355687"
                           z3="8.41677"
                           zFract="0.37879253"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.1964"
                           xFract="0.49720379"
                           y3="2.10264"
                           yFract="0.24912796"
                           z3="8.44076"
                           zFract="0.37987219"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26418"
                           xFract="0.5052346"
                           y3="4.22143"
                           yFract="0.50016943"
                           z3="6.40237"
                           zFract="0.28813546"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20785"
                           xFract="0.49856043"
                           y3="2.10904"
                           yFract="0.24988626"
                           z3="4.1943"
                           zFract="0.18876238"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08348"
                           xFract="0.24685782"
                           y3="4.24222"
                           yFract="0.5026327"
                           z3="8.44783"
                           zFract="0.38019037"/>
                     <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="-0.02746"
                           xFract="-0.00325355"
                           y3="2.14179"
                           yFract="0.25376659"
                           z3="6.31776"
                           zFract="0.28432763"/>
                     <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="2.16534"
                           xFract="0.25655687"
                           y3="0.01276"
                           yFract="0.00151185"
                           z3="6.32426"
                           zFract="0.28462016"/>
                     <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="-0.00579"
                           xFract="-0.00068602"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="4.27703"
                           zFract="0.1924856"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02834"
                           xFract="-0.00335782"
                           y3="-0.01211"
                           yFract="-0.00143483"
                           z3="8.44771"
                           zFract="0.38018497"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24630924"
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                           xFract="0.24704858"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
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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="0.75043602"
                           y3="2.11332"
                           yFract="0.25039336"
                           z3="10.01892"
                           zFract="0.45089649"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.00404"
                           xFract="0.00047867"
                           y3="6.32528"
                           yFract="0.74944076"
                           z3="4.2036"
                           zFract="0.18918092"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22627"
                           xFract="0.50074289"
                           y3="6.32431"
                           yFract="0.74932583"
                           z3="4.21429"
                           zFract="0.18966202"/>
                     <atom elementType="Ni"
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                           x3="6.33778"
                           xFract="0.7509218"
                           y3="6.2755"
                           yFract="0.74354265"
                           z3="6.31629"
                           zFract="0.28426148"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33681"
                           xFract="0.75080687"
                           y3="2.12282"
                           yFract="0.25151896"
                           z3="6.21553"
                           zFract="0.27972682"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01116"
                           xFract="0.00132227"
                           y3="6.31633"
                           yFract="0.74838033"
                           z3="8.40812"
                           zFract="0.37840324"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32334"
                           xFract="0.7492109"
                           y3="-0.0387"
                           yFract="-0.00458531"
                           z3="8.44378"
                           zFract="0.3800081"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00309"
                           xFract="-0.00036611"
                           y3="2.11386"
                           yFract="0.25045735"
                           z3="4.1939"
                           zFract="0.18874437"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10817"
                           xFract="0.24978318"
                           y3="4.2438"
                           yFract="0.50281991"
                           z3="4.2128"
                           zFract="0.18959496"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24669"
                           xFract="0.50316232"
                           y3="6.33079"
                           yFract="0.7500936"
                           z3="8.39333"
                           zFract="0.37773762"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09184"
                           xFract="0.24784834"
                           y3="-0.02471"
                           yFract="-0.00292773"
                           z3="8.37774"
                           zFract="0.377036"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33981"
                           xFract="0.75116232"
                           y3="4.22436"
                           yFract="0.50051659"
                           z3="4.15518"
                           zFract="0.1870018"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08836"
                           xFract="0.24743602"
                           y3="2.11844"
                           yFract="0.2510"
                           z3="6.29811"
                           zFract="0.28344329"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10396"
                           xFract="0.24928436"
                           y3="-0.02342"
                           yFract="-0.00277488"
                           z3="4.23855"
                           zFract="0.19075383"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3352"
                           xFract="0.75061611"
                           y3="-0.01301"
                           yFract="-0.00154147"
                           z3="4.23222"
                           zFract="0.19046895"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.36344"
                           xFract="0.75396209"
                           y3="4.32829"
                           yFract="0.51283057"
                           z3="8.66045"
                           zFract="0.38975923"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.03519"
                           xFract="-0.00416943"
                           y3="4.23767"
                           yFract="0.5020936"
                           z3="6.33119"
                           zFract="0.28493204"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21508"
                           xFract="0.49941706"
                           y3="-0.01107"
                           yFract="-0.00131161"
                           z3="6.35008"
                           zFract="0.28578218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.08915"
                           xFract="0.24752962"
                           y3="6.33326"
                           yFract="0.75038626"
                           z3="6.33546"
                           zFract="0.28512421"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.02848"
                           xFract="-0.00337441"
                           y3="-0.02143"
                           yFract="-0.0025391"
                           z3="6.36194"
                           zFract="0.28631593"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="-0.00069"
                           xFract="-0.00008175"
                           y3="2.13956"
                           yFract="0.25350237"
                           z3="8.41569"
                           zFract="0.37874392"/>
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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"
                           id="a36"
                           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="4.19454"
                           xFract="0.49698341"
                           y3="2.10264"
                           yFract="0.24912796"
                           z3="8.43922"
                           zFract="0.37980288"/>
                     <atom elementType="Zn"
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                           xFract="0.50524052"
                           y3="4.22168"
                           yFract="0.50019905"
                           z3="6.40125"
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                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a78" 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.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.33478"
                           xFract="0.75056635"
                           y3="2.09915"
                           yFract="0.24871445"
                           z3="10.07366"
                           zFract="0.45336004"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00912"
                           xFract="0.00108057"
                           y3="6.32147"
                           yFract="0.74898934"
                           z3="4.20551"
                           zFract="0.18926688"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22124"
                           xFract="0.50014692"
                           y3="6.32187"
                           yFract="0.74903673"
                           z3="4.2165"
                           zFract="0.18976148"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33768"
                           xFract="0.75090995"
                           y3="6.27345"
                           yFract="0.74329976"
                           z3="6.31811"
                           zFract="0.28434338"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33798"
                           xFract="0.7509455"
                           y3="2.12507"
                           yFract="0.25178555"
                           z3="6.23217"
                           zFract="0.2804757"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00726"
                           xFract="0.00086019"
                           y3="6.31138"
                           yFract="0.74779384"
                           z3="8.4021"
                           zFract="0.37813231"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32656"
                           xFract="0.74959242"
                           y3="-0.03867"
                           yFract="-0.00458175"
                           z3="8.43969"
                           zFract="0.37982403"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00655"
                           xFract="-0.00077607"
                           y3="2.1179"
                           yFract="0.25093602"
                           z3="4.20292"
                           zFract="0.18915032"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10689"
                           xFract="0.24963152"
                           y3="4.24549"
                           yFract="0.50302014"
                           z3="4.2161"
                           zFract="0.18974347"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24329"
                           xFract="0.50275948"
                           y3="6.33041"
                           yFract="0.75004858"
                           z3="8.38745"
                           zFract="0.377473"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09191"
                           xFract="0.24785664"
                           y3="-0.02139"
                           yFract="-0.00253436"
                           z3="8.37255"
                           zFract="0.37680243"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34091"
                           xFract="0.75129265"
                           y3="4.22357"
                           yFract="0.50042299"
                           z3="4.15924"
                           zFract="0.18718452"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0875"
                           xFract="0.24733412"
                           y3="2.12059"
                           yFract="0.25125474"
                           z3="6.30802"
                           zFract="0.28388929"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10353"
                           xFract="0.24923341"
                           y3="-0.02586"
                           yFract="-0.00306398"
                           z3="4.24252"
                           zFract="0.19093249"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3342"
                           xFract="0.75049763"
                           y3="-0.01043"
                           yFract="-0.00123578"
                           z3="4.23453"
                           zFract="0.19057291"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36369"
                           xFract="0.75399171"
                           y3="4.32609"
                           yFract="0.51256991"
                           z3="8.67933"
                           zFract="0.39060891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.03211"
                           xFract="-0.0038045"
                           y3="4.23255"
                           yFract="0.50148697"
                           z3="6.33457"
                           zFract="0.28508416"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21238"
                           xFract="0.49909716"
                           y3="-0.00909"
                           yFract="-0.00107701"
                           z3="6.35296"
                           zFract="0.28591179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09384"
                           xFract="0.24808531"
                           y3="6.33579"
                           yFract="0.75068602"
                           z3="6.33893"
                           zFract="0.28528038"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02825"
                           xFract="-0.00334716"
                           y3="-0.02045"
                           yFract="-0.00242299"
                           z3="6.36273"
                           zFract="0.28635149"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00908"
                           xFract="-0.00107583"
                           y3="2.14199"
                           yFract="0.25379028"
                           z3="8.42329"
                           zFract="0.37908596"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20209"
                           xFract="0.49787796"
                           y3="2.10361"
                           yFract="0.24924289"
                           z3="8.44952"
                           zFract="0.38026643"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26408"
                           xFract="0.50522275"
                           y3="4.22013"
                           yFract="0.5000154"
                           z3="6.40666"
                           zFract="0.28832853"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20695"
                           xFract="0.49845379"
                           y3="2.11067"
                           yFract="0.25007938"
                           z3="4.20006"
                           zFract="0.1890216"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08096"
                           xFract="0.24655924"
                           y3="4.23532"
                           yFract="0.50181517"
                           z3="8.44965"
                           zFract="0.38027228"/>
                     <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="-0.03139"
                           xFract="-0.00371919"
                           y3="2.14093"
                           yFract="0.25366469"
                           z3="6.32033"
                           zFract="0.28444329"/>
                     <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="2.16856"
                           xFract="0.25693839"
                           y3="0.01157"
                           yFract="0.00137085"
                           z3="6.32222"
                           zFract="0.28452835"/>
                     <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="-0.00101422"
                           y3="-0.00432"
                           yFract="-0.00051185"
                           z3="4.2803"
                           zFract="0.19263276"/>
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                           id="a48"
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                           xFract="-0.00299052"
                           y3="-0.00665"
                           yFract="-0.00078791"
                           z3="8.44249"
                           zFract="0.37995005"/>
                     <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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                           x3="2.08211"
                           xFract="0.2466955"
                           y3="2.1103"
                           yFract="0.25003555"
                           z3="4.23266"
                           zFract="0.19048875"/>
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                           x3="2.0849"
                           xFract="0.24702607"
                           y3="2.1094"
                           yFract="0.24992891"
                           z3="8.4223"
                           zFract="0.3790414"/>
                     <atom elementType="O"
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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="4.2341"
                           xFract="0.50167062"
                           y3="2.1943"
                           yFract="0.25998815"
                           z3="6.33808"
                           zFract="0.28524212"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73924882"
                           y3="0.14468"
                           yFract="0.01714218"
                           z3="6.38596"
                           zFract="0.28739694"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33649"
                           xFract="0.75076896"
                           y3="2.08181"
                           yFract="0.24665995"
                           z3="10.11141"
                           zFract="0.45505896"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01139"
                           xFract="0.00134953"
                           y3="6.32048"
                           yFract="0.74887204"
                           z3="4.20553"
                           zFract="0.18926778"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21849"
                           xFract="0.49982109"
                           y3="6.32453"
                           yFract="0.7493519"
                           z3="4.21863"
                           zFract="0.18985734"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33365"
                           xFract="0.75043246"
                           y3="6.27245"
                           yFract="0.74318128"
                           z3="6.32604"
                           zFract="0.28470027"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33691"
                           xFract="0.75081872"
                           y3="2.12759"
                           yFract="0.25208412"
                           z3="6.24545"
                           zFract="0.28107336"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00278"
                           xFract="0.00032938"
                           y3="6.30861"
                           yFract="0.74746564"
                           z3="8.39555"
                           zFract="0.37783753"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32738"
                           xFract="0.74968957"
                           y3="-0.04687"
                           yFract="-0.00555332"
                           z3="8.43651"
                           zFract="0.37968092"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00895"
                           xFract="-0.00106043"
                           y3="2.11774"
                           yFract="0.25091706"
                           z3="4.20889"
                           zFract="0.18941899"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10555"
                           xFract="0.24947275"
                           y3="4.24507"
                           yFract="0.50297038"
                           z3="4.21716"
                           zFract="0.18979118"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24311"
                           xFract="0.50273815"
                           y3="6.33101"
                           yFract="0.75011967"
                           z3="8.38728"
                           zFract="0.37746535"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09083"
                           xFract="0.24772867"
                           y3="-0.01924"
                           yFract="-0.00227962"
                           z3="8.36978"
                           zFract="0.37667777"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34104"
                           xFract="0.75130806"
                           y3="4.21697"
                           yFract="0.499641"
                           z3="4.16327"
                           zFract="0.18736589"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08679"
                           xFract="0.24725"
                           y3="2.12331"
                           yFract="0.25157701"
                           z3="6.31742"
                           zFract="0.28431233"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10286"
                           xFract="0.24915403"
                           y3="-0.02379"
                           yFract="-0.00281872"
                           z3="4.24243"
                           zFract="0.19092844"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33269"
                           xFract="0.75031872"
                           y3="-0.0016"
                           yFract="-0.00018957"
                           z3="4.23808"
                           zFract="0.19073267"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.36105"
                           xFract="0.75367891"
                           y3="4.32517"
                           yFract="0.5124609"
                           z3="8.68878"
                           zFract="0.3910342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02989"
                           xFract="-0.00354147"
                           y3="4.22954"
                           yFract="0.50113033"
                           z3="6.33791"
                           zFract="0.28523447"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="-0.00294"
                           yFract="-0.00034834"
                           z3="6.35238"
                           zFract="0.28588569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09713"
                           xFract="0.24847512"
                           y3="6.33598"
                           yFract="0.75070853"
                           z3="6.33449"
                           zFract="0.28508056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0263"
                           xFract="-0.00311611"
                           y3="-0.01772"
                           yFract="-0.00209953"
                           z3="6.36002"
                           zFract="0.28622952"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01182"
                           xFract="-0.00140047"
                           y3="2.14315"
                           yFract="0.25392773"
                           z3="8.43274"
                           zFract="0.37951125"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20434"
                           xFract="0.49814455"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="8.45949"
                           zFract="0.38071512"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26581"
                           xFract="0.50542773"
                           y3="4.22005"
                           yFract="0.50000592"
                           z3="6.40768"
                           zFract="0.28837444"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21049"
                           xFract="0.49887322"
                           y3="2.1093"
                           yFract="0.24991706"
                           z3="4.20392"
                           zFract="0.18919532"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07882"
                           xFract="0.24630569"
                           y3="4.23308"
                           yFract="0.50154976"
                           z3="8.45282"
                           zFract="0.38041494"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03662"
                           xFract="-0.00433886"
                           y3="2.13494"
                           yFract="0.25295498"
                           z3="6.32496"
                           zFract="0.28465167"/>
                     <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="2.16712"
                           xFract="0.25676777"
                           y3="0.01722"
                           yFract="0.00204028"
                           z3="6.32561"
                           zFract="0.28468092"/>
                     <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="-0.00881"
                           xFract="-0.00104384"
                           y3="-0.00751"
                           yFract="-0.00088981"
                           z3="4.28236"
                           zFract="0.19272547"/>
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                           id="a48"
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                           xFract="-0.0027109"
                           y3="-0.00323"
                           yFract="-0.0003827"
                           z3="8.44066"
                           zFract="0.37986769"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24670972"
                           y3="2.1098"
                           yFract="0.2499763"
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                           zFract="0.37952385"/>
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
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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="0.7508282"
                           y3="2.07734"
                           yFract="0.24613033"
                           z3="10.1147"
                           zFract="0.45520702"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01132"
                           xFract="0.00134123"
                           y3="6.32041"
                           yFract="0.74886374"
                           z3="4.20548"
                           zFract="0.18926553"/>
                     <atom elementType="Ni"
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                           x3="4.21835"
                           xFract="0.4998045"
                           y3="6.32516"
                           yFract="0.74942654"
                           z3="4.21899"
                           zFract="0.18987354"/>
                     <atom elementType="Ni"
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                           x3="6.33335"
                           xFract="0.75039692"
                           y3="6.27229"
                           yFract="0.74316232"
                           z3="6.32736"
                           zFract="0.28475968"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33653"
                           xFract="0.7507737"
                           y3="2.12802"
                           yFract="0.25213507"
                           z3="6.24851"
                           zFract="0.28121107"/>
                     <atom elementType="Ni"
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                           x3="0.00215"
                           xFract="0.00025474"
                           y3="6.30819"
                           yFract="0.74741588"
                           z3="8.39424"
                           zFract="0.37777858"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32743"
                           xFract="0.7496955"
                           y3="-0.04815"
                           yFract="-0.00570498"
                           z3="8.43625"
                           zFract="0.37966922"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00913"
                           xFract="-0.00108175"
                           y3="2.11749"
                           yFract="0.25088744"
                           z3="4.20993"
                           zFract="0.1894658"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10533"
                           xFract="0.24944668"
                           y3="4.24472"
                           yFract="0.50292891"
                           z3="4.21727"
                           zFract="0.18979613"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24297"
                           xFract="0.50272156"
                           y3="6.33122"
                           yFract="0.75014455"
                           z3="8.38766"
                           zFract="0.37748245"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09058"
                           xFract="0.24769905"
                           y3="-0.01905"
                           yFract="-0.00225711"
                           z3="8.36964"
                           zFract="0.37667147"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34101"
                           xFract="0.7513045"
                           y3="4.2157"
                           yFract="0.49949052"
                           z3="4.16411"
                           zFract="0.18740369"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08666"
                           xFract="0.2472346"
                           y3="2.12392"
                           yFract="0.25164929"
                           z3="6.31924"
                           zFract="0.28439424"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="2.1027"
                           xFract="0.24913507"
                           y3="-0.02306"
                           yFract="-0.00273223"
                           z3="4.24233"
                           zFract="0.19092394"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33247"
                           xFract="0.75029265"
                           y3="0.00006"
                           yFract="0.00000711"
                           z3="4.23891"
                           zFract="0.19077003"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.36037"
                           xFract="0.75359834"
                           y3="4.32485"
                           yFract="0.51242299"
                           z3="8.69054"
                           zFract="0.39111341"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.02957"
                           xFract="-0.00350355"
                           y3="4.22916"
                           yFract="0.50108531"
                           z3="6.33861"
                           zFract="0.28526598"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="-0.00146"
                           yFract="-0.00017299"
                           z3="6.35225"
                           zFract="0.28587984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09771"
                           xFract="0.24854384"
                           y3="6.33593"
                           yFract="0.75070261"
                           z3="6.33345"
                           zFract="0.28503375"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02583"
                           xFract="-0.00306043"
                           y3="-0.01709"
                           yFract="-0.00202488"
                           z3="6.35939"
                           zFract="0.28620117"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00145853"
                           y3="2.14331"
                           yFract="0.25394668"
                           z3="8.43506"
                           zFract="0.37961566"/>
                     <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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                           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="4.20475"
                           xFract="0.49819313"
                           y3="2.10563"
                           yFract="0.24948223"
                           z3="8.46187"
                           zFract="0.38082223"/>
                     <atom elementType="Zn"
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                           x3="4.26621"
                           xFract="0.50547512"
                           y3="4.22011"
                           yFract="0.50001303"
                           z3="6.40767"
                           zFract="0.28837399"/>
                     <atom elementType="Zn"
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                           xFract="0.49896445"
                           y3="2.10896"
                           yFract="0.24987678"
                           z3="4.20454"
                           zFract="0.18922322"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a78" 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.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.33923"
                           xFract="0.7510936"
                           y3="2.05739"
                           yFract="0.24376659"
                           z3="10.12935"
                           zFract="0.45586634"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01101"
                           xFract="0.0013045"
                           y3="6.32011"
                           yFract="0.7488282"
                           z3="4.20527"
                           zFract="0.18925608"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21772"
                           xFract="0.49972986"
                           y3="6.32797"
                           yFract="0.74975948"
                           z3="4.22062"
                           zFract="0.18994689"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33203"
                           xFract="0.75024052"
                           y3="6.2716"
                           yFract="0.74308057"
                           z3="6.33324"
                           zFract="0.2850243"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33486"
                           xFract="0.75057583"
                           y3="2.12992"
                           yFract="0.25236019"
                           z3="6.26213"
                           zFract="0.28182403"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00063"
                           xFract="-0.00007464"
                           y3="6.30635"
                           yFract="0.74719787"
                           z3="8.3884"
                           zFract="0.37751575"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32766"
                           xFract="0.74972275"
                           y3="-0.05386"
                           yFract="-0.00638152"
                           z3="8.43506"
                           zFract="0.37961566"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00993"
                           xFract="-0.00117654"
                           y3="2.11634"
                           yFract="0.25075118"
                           z3="4.21456"
                           zFract="0.18967417"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10433"
                           xFract="0.2493282"
                           y3="4.24314"
                           yFract="0.50274171"
                           z3="4.21779"
                           zFract="0.18981953"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24237"
                           xFract="0.50265047"
                           y3="6.33212"
                           yFract="0.75025118"
                           z3="8.38931"
                           zFract="0.37755671"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08948"
                           xFract="0.24756872"
                           y3="-0.01819"
                           yFract="-0.00215521"
                           z3="8.36901"
                           zFract="0.37664311"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34086"
                           xFract="0.75128673"
                           y3="4.21005"
                           yFract="0.49882109"
                           z3="4.1679"
                           zFract="0.18757426"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08606"
                           xFract="0.24716351"
                           y3="2.12665"
                           yFract="0.25197275"
                           z3="6.32736"
                           zFract="0.28475968"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1020"
                           xFract="0.24905213"
                           y3="-0.01977"
                           yFract="-0.00234242"
                           z3="4.24187"
                           zFract="0.19090324"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33149"
                           xFract="0.75017654"
                           y3="0.00749"
                           yFract="0.00088744"
                           z3="4.2426"
                           zFract="0.19093609"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35731"
                           xFract="0.75323578"
                           y3="4.32345"
                           yFract="0.51225711"
                           z3="8.69839"
                           zFract="0.3914667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02815"
                           xFract="-0.00333531"
                           y3="4.22745"
                           yFract="0.5008827"
                           z3="6.3417"
                           zFract="0.28540504"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21559"
                           xFract="0.49947749"
                           y3="0.00514"
                           yFract="0.000609"
                           z3="6.35168"
                           zFract="0.28585419"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10033"
                           xFract="0.24885427"
                           y3="6.33572"
                           yFract="0.75067773"
                           z3="6.32878"
                           zFract="0.28482358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02374"
                           xFract="-0.0028128"
                           y3="-0.01428"
                           yFract="-0.00169194"
                           z3="6.35661"
                           zFract="0.28607606"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01454"
                           xFract="-0.00172275"
                           y3="2.14403"
                           yFract="0.25403199"
                           z3="8.44539"
                           zFract="0.38008056"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20657"
                           xFract="0.49840877"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="8.4725"
                           zFract="0.38130063"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26797"
                           xFract="0.50568365"
                           y3="4.22036"
                           yFract="0.50004265"
                           z3="6.40762"
                           zFract="0.28837174"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21471"
                           xFract="0.49937322"
                           y3="2.10742"
                           yFract="0.24969431"
                           z3="4.2073"
                           zFract="0.18934743"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07657"
                           xFract="0.2460391"
                           y3="4.23361"
                           yFract="0.50161256"
                           z3="8.45762"
                           zFract="0.38063096"/>
                     <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="-0.04247"
                           xFract="-0.00503199"
                           y3="2.12634"
                           yFract="0.25193602"
                           z3="6.33164"
                           zFract="0.2849523"/>
                     <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="2.16521"
                           xFract="0.25654147"
                           y3="0.02559"
                           yFract="0.00303199"
                           z3="6.32984"
                           zFract="0.28487129"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0009763"
                           y3="-0.01101"
                           yFract="-0.0013045"
                           z3="4.28339"
                           zFract="0.19277183"/>
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                           xFract="-0.00250711"
                           y3="-0.00031"
                           yFract="-0.00003673"
                           z3="8.43939"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24662559"
                           y3="2.10985"
                           yFract="0.24998223"
                           z3="4.24065"
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                           xFract="0.24722038"
                           y3="2.11619"
                           yFract="0.25073341"
                           z3="8.44692"
                           zFract="0.38014941"/>
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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="0.50218839"
                           y3="2.19603"
                           yFract="0.26019313"
                           z3="6.35235"
                           zFract="0.28588434"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73967654"
                           y3="0.1392"
                           yFract="0.01649289"
                           z3="6.39581"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="-0.00332464"
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                           xFract="0.49928199"
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                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.33916"
                           xFract="0.75108531"
                           y3="2.05873"
                           yFract="0.24392536"
                           z3="10.13038"
                           zFract="0.45591269"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01009"
                           xFract="0.0011955"
                           y3="6.32027"
                           yFract="0.74884716"
                           z3="4.20525"
                           zFract="0.18925518"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21854"
                           xFract="0.49982701"
                           y3="6.32751"
                           yFract="0.74970498"
                           z3="4.22029"
                           zFract="0.18993204"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33324"
                           xFract="0.75038389"
                           y3="6.27178"
                           yFract="0.7431019"
                           z3="6.33168"
                           zFract="0.2849541"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33498"
                           xFract="0.75059005"
                           y3="2.12956"
                           yFract="0.25231754"
                           z3="6.26134"
                           zFract="0.28178848"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00038"
                           xFract="0.00004502"
                           y3="6.30682"
                           yFract="0.74725355"
                           z3="8.38938"
                           zFract="0.37755986"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32752"
                           xFract="0.74970616"
                           y3="-0.05181"
                           yFract="-0.00613863"
                           z3="8.43606"
                           zFract="0.37966067"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00932"
                           xFract="-0.00110427"
                           y3="2.11631"
                           yFract="0.25074763"
                           z3="4.21377"
                           zFract="0.18963861"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10455"
                           xFract="0.24935427"
                           y3="4.24292"
                           yFract="0.50271564"
                           z3="4.21764"
                           zFract="0.18981278"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24213"
                           xFract="0.50262204"
                           y3="6.33211"
                           yFract="0.75025"
                           z3="8.38967"
                           zFract="0.37757291"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.0896"
                           xFract="0.24758294"
                           y3="-0.01875"
                           yFract="-0.00222156"
                           z3="8.36993"
                           zFract="0.37668452"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34079"
                           xFract="0.75127844"
                           y3="4.21129"
                           yFract="0.49896801"
                           z3="4.1675"
                           zFract="0.18755626"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08612"
                           xFract="0.24717062"
                           y3="2.12636"
                           yFract="0.25193839"
                           z3="6.32624"
                           zFract="0.28470927"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10205"
                           xFract="0.24905806"
                           y3="-0.01982"
                           yFract="-0.00234834"
                           z3="4.24198"
                           zFract="0.19090819"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33186"
                           xFract="0.75022038"
                           y3="0.00589"
                           yFract="0.00069787"
                           z3="4.24227"
                           zFract="0.19092124"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3575"
                           xFract="0.75325829"
                           y3="4.32327"
                           yFract="0.51223578"
                           z3="8.69748"
                           zFract="0.39142574"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02855"
                           xFract="-0.0033827"
                           y3="4.22802"
                           yFract="0.50095024"
                           z3="6.34132"
                           zFract="0.28538794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21537"
                           xFract="0.49945142"
                           y3="0.00453"
                           yFract="0.00053673"
                           z3="6.35196"
                           zFract="0.28586679"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09988"
                           xFract="0.24880095"
                           y3="6.3357"
                           yFract="0.75067536"
                           z3="6.32945"
                           zFract="0.28485374"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0239"
                           xFract="-0.00283175"
                           y3="-0.01454"
                           yFract="-0.00172275"
                           z3="6.35707"
                           zFract="0.28609676"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01433"
                           xFract="-0.00169787"
                           y3="2.14378"
                           yFract="0.25400237"
                           z3="8.44491"
                           zFract="0.38005896"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20645"
                           xFract="0.49839455"
                           y3="2.10653"
                           yFract="0.24958886"
                           z3="8.47196"
                           zFract="0.38127633"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26773"
                           xFract="0.50565521"
                           y3="4.22046"
                           yFract="0.5000545"
                           z3="6.40738"
                           zFract="0.28836094"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21411"
                           xFract="0.49930213"
                           y3="2.10769"
                           yFract="0.2497263"
                           z3="4.20674"
                           zFract="0.18932223"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07682"
                           xFract="0.24606872"
                           y3="4.23443"
                           yFract="0.50170972"
                           z3="8.45758"
                           zFract="0.38062916"/>
                     <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="-0.04182"
                           xFract="-0.00495498"
                           y3="2.12663"
                           yFract="0.25197038"
                           z3="6.33157"
                           zFract="0.28494914"/>
                     <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="2.16556"
                           xFract="0.25658294"
                           y3="0.02519"
                           yFract="0.0029846"
                           z3="6.32932"
                           zFract="0.28484788"/>
                     <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="-0.00816"
                           xFract="-0.00096682"
                           y3="-0.01038"
                           yFract="-0.00122986"
                           z3="4.28283"
                           zFract="0.19274662"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02167"
                           xFract="-0.00256754"
                           y3="-0.0008"
                           yFract="-0.00009479"
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                           zFract="0.37982313"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24661967"
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                           yFract="0.25000118"
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                           xFract="0.24720853"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.28587174"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75137796"
                           y3="2.03864"
                           yFract="0.24154502"
                           z3="10.15119"
                           zFract="0.45684923"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           x3="0.00694"
                           xFract="0.00082227"
                           y3="6.32039"
                           yFract="0.74886137"
                           z3="4.20494"
                           zFract="0.18924122"/>
                     <atom elementType="Ni"
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                           x3="4.22024"
                           xFract="0.50002844"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="4.22126"
                           zFract="0.1899757"/>
                     <atom elementType="Ni"
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                           x3="6.33526"
                           xFract="0.75062322"
                           y3="6.27149"
                           yFract="0.74306754"
                           z3="6.3341"
                           zFract="0.28506301"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33331"
                           xFract="0.75039218"
                           y3="2.1308"
                           yFract="0.25246445"
                           z3="6.27541"
                           zFract="0.28242169"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00005"
                           xFract="0.00000592"
                           y3="6.30601"
                           yFract="0.74715758"
                           z3="8.38525"
                           zFract="0.37737399"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32737"
                           xFract="0.74968839"
                           y3="-0.05256"
                           yFract="-0.00622749"
                           z3="8.43761"
                           zFract="0.37973042"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00847"
                           xFract="-0.00100355"
                           y3="2.11481"
                           yFract="0.25056991"
                           z3="4.21702"
                           zFract="0.18978488"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10401"
                           xFract="0.24929028"
                           y3="4.24037"
                           yFract="0.50241351"
                           z3="4.21782"
                           zFract="0.18982088"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24066"
                           xFract="0.50244787"
                           y3="6.33318"
                           yFract="0.75037678"
                           z3="8.39272"
                           zFract="0.37771017"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08863"
                           xFract="0.24746801"
                           y3="-0.0194"
                           yFract="-0.00229858"
                           z3="8.37195"
                           zFract="0.37677543"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34039"
                           xFract="0.75123104"
                           y3="4.20817"
                           yFract="0.49859834"
                           z3="4.17089"
                           zFract="0.18770882"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08559"
                           xFract="0.24710782"
                           y3="2.12879"
                           yFract="0.2522263"
                           z3="6.33271"
                           zFract="0.28500045"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10133"
                           xFract="0.24897275"
                           y3="-0.01601"
                           yFract="-0.00189692"
                           z3="4.24175"
                           zFract="0.19089784"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3318"
                           xFract="0.75021327"
                           y3="0.01005"
                           yFract="0.00119076"
                           z3="4.24576"
                           zFract="0.19107831"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.35437"
                           xFract="0.75288744"
                           y3="4.32103"
                           yFract="0.51197038"
                           z3="8.70425"
                           zFract="0.39173042"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02802"
                           xFract="-0.00331991"
                           y3="4.22769"
                           yFract="0.50091114"
                           z3="6.3439"
                           zFract="0.28550405"/>
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                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21663"
                           xFract="0.49960071"
                           y3="0.01066"
                           yFract="0.00126303"
                           z3="6.35214"
                           zFract="0.28587489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1017"
                           xFract="0.24901659"
                           y3="6.33541"
                           yFract="0.750641"
                           z3="6.32583"
                           zFract="0.28469082"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
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                           xFract="-0.00259123"
                           y3="-0.01194"
                           yFract="-0.00141469"
                           z3="6.35507"
                           zFract="0.28600675"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00194313"
                           y3="2.14389"
                           yFract="0.2540154"
                           z3="8.45598"
                           zFract="0.38055716"/>
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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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                           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="0.49861137"
                           y3="2.10694"
                           yFract="0.24963744"
                           z3="8.48319"
                           zFract="0.38178173"/>
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                           x3="4.26913"
                           xFract="0.50582109"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="6.40658"
                           zFract="0.28832493"/>
                     <atom elementType="Zn"
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                           x3="4.21649"
                           xFract="0.49958412"
                           y3="2.10665"
                           yFract="0.24960308"
                           z3="4.20839"
                           zFract="0.18939649"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07536"
                           xFract="0.24589573"
                           y3="4.23743"
                           yFract="0.50206517"
                           z3="8.46222"
                           zFract="0.38083798"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a36 a66" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
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                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
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                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.34311"
                           xFract="0.75155332"
                           y3="2.0283"
                           yFract="0.24031991"
                           z3="10.15791"
                           zFract="0.45715167"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00471"
                           xFract="0.00055806"
                           y3="6.32018"
                           yFract="0.74883649"
                           z3="4.20473"
                           zFract="0.18923177"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22174"
                           xFract="0.50020616"
                           y3="6.32971"
                           yFract="0.74996564"
                           z3="4.22164"
                           zFract="0.1899928"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33631"
                           xFract="0.75074763"
                           y3="6.2720"
                           yFract="0.74312796"
                           z3="6.33402"
                           zFract="0.28505941"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33306"
                           xFract="0.75036256"
                           y3="2.13094"
                           yFract="0.25248104"
                           z3="6.28211"
                           zFract="0.28272322"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00093"
                           xFract="0.00011019"
                           y3="6.30634"
                           yFract="0.74719668"
                           z3="8.38497"
                           zFract="0.37736139"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32744"
                           xFract="0.74969668"
                           y3="-0.05029"
                           yFract="-0.00595853"
                           z3="8.43948"
                           zFract="0.37981458"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00802"
                           xFract="-0.00095024"
                           y3="2.11448"
                           yFract="0.25053081"
                           z3="4.21827"
                           zFract="0.18984113"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10394"
                           xFract="0.24928199"
                           y3="4.2393"
                           yFract="0.50228673"
                           z3="4.21798"
                           zFract="0.18982808"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2398"
                           xFract="0.50234597"
                           y3="6.33364"
                           yFract="0.75043128"
                           z3="8.39436"
                           zFract="0.37778398"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08828"
                           xFract="0.24742654"
                           y3="-0.02017"
                           yFract="-0.00238981"
                           z3="8.37436"
                           zFract="0.37688389"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3402"
                           xFract="0.75120853"
                           y3="4.2085"
                           yFract="0.49863744"
                           z3="4.17229"
                           zFract="0.18777183"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08533"
                           xFract="0.24707701"
                           y3="2.12956"
                           yFract="0.25231754"
                           z3="6.33545"
                           zFract="0.28512376"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1011"
                           xFract="0.2489455"
                           y3="-0.01471"
                           yFract="-0.00174289"
                           z3="4.24223"
                           zFract="0.19091944"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33229"
                           xFract="0.75027133"
                           y3="0.00983"
                           yFract="0.00116469"
                           z3="4.24716"
                           zFract="0.19114131"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35294"
                           xFract="0.75271801"
                           y3="4.31963"
                           yFract="0.5118045"
                           z3="8.70734"
                           zFract="0.39186949"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0280"
                           xFract="-0.00331754"
                           y3="4.22786"
                           yFract="0.50093128"
                           z3="6.34481"
                           zFract="0.285545"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21671"
                           xFract="0.49961019"
                           y3="0.01268"
                           yFract="0.00150237"
                           z3="6.35317"
                           zFract="0.28592124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10222"
                           xFract="0.2490782"
                           y3="6.33549"
                           yFract="0.75065047"
                           z3="6.32508"
                           zFract="0.28465707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02098"
                           xFract="-0.00248578"
                           y3="-0.01076"
                           yFract="-0.00127488"
                           z3="6.35527"
                           zFract="0.28601575"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0167"
                           xFract="-0.00197867"
                           y3="2.14363"
                           yFract="0.2539846"
                           z3="8.46156"
                           zFract="0.38080828"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20856"
                           xFract="0.49864455"
                           y3="2.10672"
                           yFract="0.24961137"
                           z3="8.48882"
                           zFract="0.3820351"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26941"
                           xFract="0.50585427"
                           y3="4.22155"
                           yFract="0.50018365"
                           z3="6.40611"
                           zFract="0.28830378"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21684"
                           xFract="0.49962559"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="4.20886"
                           zFract="0.18941764"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07486"
                           xFract="0.24583649"
                           y3="4.23949"
                           yFract="0.50230924"
                           z3="8.46477"
                           zFract="0.38095275"/>
                     <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="-0.04676"
                           xFract="-0.00554028"
                           y3="2.11533"
                           yFract="0.25063152"
                           z3="6.34151"
                           zFract="0.28539649"/>
                     <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="2.16544"
                           xFract="0.25656872"
                           y3="0.03489"
                           yFract="0.00413389"
                           z3="6.33253"
                           zFract="0.28499235"/>
                     <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="-0.00083531"
                           y3="-0.01139"
                           yFract="-0.00134953"
                           z3="4.2809"
                           zFract="0.19265977"/>
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                           xFract="-0.00265877"
                           y3="0.00082"
                           yFract="0.00009716"
                           z3="8.43962"
                           zFract="0.37982088"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24650948"
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                           yFract="0.25011374"
                           z3="4.24069"
                           zFract="0.19085014"/>
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                           xFract="0.24731043"
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                           yFract="0.2506564"
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                           zFract="0.38086004"/>
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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="0.50255806"
                           y3="2.19841"
                           yFract="0.26047512"
                           z3="6.36308"
                           zFract="0.28636724"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74003791"
                           y3="0.13417"
                           yFract="0.01589692"
                           z3="6.39711"
                           zFract="0.28789874"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5004218"
                           y3="-0.02796"
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                           xFract="0.49952962"
                           y3="-0.00411"
                           yFract="-0.00048697"
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                           zFract="0.38558641"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.3617"
                           xFract="0.75375592"
                           y3="2.0997"
                           yFract="0.24877962"
                           z3="4.20823"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34612"
                           xFract="0.75190995"
                           y3="2.01037"
                           yFract="0.2381955"
                           z3="10.16354"
                           zFract="0.45740504"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00005"
                           xFract="0.00000592"
                           y3="6.31921"
                           yFract="0.74872156"
                           z3="4.20438"
                           zFract="0.18921602"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22533"
                           xFract="0.50063152"
                           y3="6.32829"
                           yFract="0.74979739"
                           z3="4.22216"
                           zFract="0.1900162"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33755"
                           xFract="0.75089455"
                           y3="6.27461"
                           yFract="0.7434372"
                           z3="6.33185"
                           zFract="0.28496175"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33406"
                           xFract="0.75048104"
                           y3="2.13002"
                           yFract="0.25237204"
                           z3="6.29163"
                           zFract="0.28315167"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00431"
                           xFract="0.00051066"
                           y3="6.30864"
                           yFract="0.74746919"
                           z3="8.38911"
                           zFract="0.3775477"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32787"
                           xFract="0.74974763"
                           y3="-0.04107"
                           yFract="-0.00486611"
                           z3="8.44489"
                           zFract="0.38005806"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00771"
                           xFract="-0.00091351"
                           y3="2.11501"
                           yFract="0.2505936"
                           z3="4.21959"
                           zFract="0.18990054"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10428"
                           xFract="0.24932227"
                           y3="4.2383"
                           yFract="0.50216825"
                           z3="4.21854"
                           zFract="0.18985329"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23861"
                           xFract="0.50220498"
                           y3="6.33414"
                           yFract="0.75049052"
                           z3="8.39728"
                           zFract="0.37791539"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08803"
                           xFract="0.24739692"
                           y3="-0.02221"
                           yFract="-0.00263152"
                           z3="8.38147"
                           zFract="0.37720387"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3399"
                           xFract="0.75117299"
                           y3="4.21324"
                           yFract="0.49919905"
                           z3="4.17398"
                           zFract="0.18784788"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08499"
                           xFract="0.24703673"
                           y3="2.12964"
                           yFract="0.25232701"
                           z3="6.33884"
                           zFract="0.28527633"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10108"
                           xFract="0.24894313"
                           y3="-0.01413"
                           yFract="-0.00167417"
                           z3="4.24439"
                           zFract="0.19101665"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33416"
                           xFract="0.75049289"
                           y3="0.00432"
                           yFract="0.00051185"
                           z3="4.24856"
                           zFract="0.19120432"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35082"
                           xFract="0.75246682"
                           y3="4.31681"
                           yFract="0.51147038"
                           z3="8.71167"
                           zFract="0.39206436"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02843"
                           xFract="-0.00336848"
                           y3="4.22895"
                           yFract="0.50106043"
                           z3="6.34543"
                           zFract="0.28557291"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21565"
                           xFract="0.4994846"
                           y3="0.01341"
                           yFract="0.00158886"
                           z3="6.35715"
                           zFract="0.28610036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10202"
                           xFract="0.2490545"
                           y3="6.33621"
                           yFract="0.75073578"
                           z3="6.32631"
                           zFract="0.28471242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01981"
                           xFract="-0.00234716"
                           y3="-0.00907"
                           yFract="-0.00107464"
                           z3="6.35847"
                           zFract="0.28615977"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.01504"
                           xFract="-0.00178199"
                           y3="2.14249"
                           yFract="0.25384953"
                           z3="8.47072"
                           zFract="0.38122052"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20707"
                           xFract="0.49846801"
                           y3="2.10555"
                           yFract="0.24947275"
                           z3="8.49794"
                           zFract="0.38244554"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2689"
                           xFract="0.50579384"
                           y3="4.22276"
                           yFract="0.50032701"
                           z3="6.40539"
                           zFract="0.28827138"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21554"
                           xFract="0.49947156"
                           y3="2.10886"
                           yFract="0.24986493"
                           z3="4.20894"
                           zFract="0.18942124"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07465"
                           xFract="0.24581161"
                           y3="4.24395"
                           yFract="0.50283768"
                           z3="8.46946"
                           zFract="0.38116382"/>
                     <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="-0.04642"
                           xFract="-0.0055"
                           y3="2.10951"
                           yFract="0.24994194"
                           z3="6.34839"
                           zFract="0.28570612"/>
                     <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="2.16946"
                           xFract="0.25704502"
                           y3="0.03693"
                           yFract="0.00437559"
                           z3="6.33236"
                           zFract="0.2849847"/>
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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="-0.0008128"
                           y3="-0.00726"
                           yFract="-0.00086019"
                           z3="4.27662"
                           zFract="0.19246715"/>
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                           id="a48"
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                           xFract="-0.00311256"
                           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.44">
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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="0.75198815"
                           y3="2.00635"
                           yFract="0.23771919"
                           z3="10.16683"
                           zFract="0.45755311"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           y3="6.31896"
                           yFract="0.74869194"
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                           zFract="0.18921557"/>
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                           xFract="0.50069194"
                           y3="6.32806"
                           yFract="0.74977014"
                           z3="4.22234"
                           zFract="0.1900243"/>
                     <atom elementType="Ni"
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                           x3="6.33741"
                           xFract="0.75087796"
                           y3="6.27539"
                           yFract="0.74352962"
                           z3="6.33201"
                           zFract="0.28496895"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33435"
                           xFract="0.7505154"
                           y3="2.12977"
                           yFract="0.25234242"
                           z3="6.29314"
                           zFract="0.28321962"/>
                     <atom elementType="Ni"
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                           x3="0.00473"
                           xFract="0.00056043"
                           y3="6.30921"
                           yFract="0.74753673"
                           z3="8.39041"
                           zFract="0.37760621"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="-0.03945"
                           yFract="-0.00467417"
                           z3="8.44597"
                           zFract="0.38010666"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.00798"
                           xFract="-0.0009455"
                           y3="2.11522"
                           yFract="0.25061848"
                           z3="4.21992"
                           zFract="0.18991539"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10434"
                           xFract="0.24932938"
                           y3="4.2383"
                           yFract="0.50216825"
                           z3="4.21874"
                           zFract="0.18986229"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23871"
                           xFract="0.50221682"
                           y3="6.33419"
                           yFract="0.75049645"
                           z3="8.3979"
                           zFract="0.37794329"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08801"
                           xFract="0.24739455"
                           y3="-0.02249"
                           yFract="-0.00266469"
                           z3="8.38299"
                           zFract="0.37727228"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33984"
                           xFract="0.75116588"
                           y3="4.21418"
                           yFract="0.49931043"
                           z3="4.17435"
                           zFract="0.18786454"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08498"
                           xFract="0.24703555"
                           y3="2.12955"
                           yFract="0.25231635"
                           z3="6.33959"
                           zFract="0.28531008"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10113"
                           xFract="0.24894905"
                           y3="-0.01418"
                           yFract="-0.00168009"
                           z3="4.24487"
                           zFract="0.19103825"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33448"
                           xFract="0.75053081"
                           y3="0.00319"
                           yFract="0.00037796"
                           z3="4.24876"
                           zFract="0.19121332"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.35032"
                           xFract="0.75240758"
                           y3="4.31626"
                           yFract="0.51140521"
                           z3="8.71253"
                           zFract="0.39210306"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.02844"
                           xFract="-0.00336967"
                           y3="4.22921"
                           yFract="0.50109123"
                           z3="6.34554"
                           zFract="0.28557786"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.21547"
                           xFract="0.49946327"
                           y3="0.0134"
                           yFract="0.00158768"
                           z3="6.35811"
                           zFract="0.28614356"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10187"
                           xFract="0.24903673"
                           y3="6.33643"
                           yFract="0.75076185"
                           z3="6.32664"
                           zFract="0.28472727"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00232227"
                           y3="-0.00869"
                           yFract="-0.00102962"
                           z3="6.35929"
                           zFract="0.28619667"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00169787"
                           y3="2.14226"
                           yFract="0.25382227"
                           z3="8.47259"
                           zFract="0.38130468"/>
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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="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49838981"
                           y3="2.10542"
                           yFract="0.24945735"
                           z3="8.49975"
                           zFract="0.382527"/>
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                           xFract="0.50577962"
                           y3="4.22299"
                           yFract="0.50035427"
                           z3="6.40538"
                           zFract="0.28827093"/>
                     <atom elementType="Zn"
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                           xFract="0.49944431"
                           y3="2.10934"
                           yFract="0.2499218"
                           z3="4.20904"
                           zFract="0.18942574"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07467"
                           xFract="0.24581398"
                           y3="4.24476"
                           yFract="0.50293365"
                           z3="8.47045"
                           zFract="0.38120837"/>
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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="-0.04614"
                           xFract="-0.00546682"
                           y3="2.1082"
                           yFract="0.24978673"
                           z3="6.34996"
                           zFract="0.28577678"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a23 a64" order="S"/>
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                     <bond atomRefs2="a24 a63" order="S"/>
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                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
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                     <bond atomRefs2="a25 a70" order="S"/>
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                     <bond atomRefs2="a26 a60" order="S"/>
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                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
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                     <bond atomRefs2="a30 a79" order="S"/>
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                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
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                     <bond atomRefs2="a33 a44" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
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                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.34942"
                           xFract="0.75230095"
                           y3="1.99008"
                           yFract="0.23579147"
                           z3="10.1681"
                           zFract="0.45761026"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00027"
                           xFract="-0.00003199"
                           y3="6.31792"
                           yFract="0.74856872"
                           z3="4.20494"
                           zFract="0.18924122"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2255"
                           xFract="0.50065166"
                           y3="6.32819"
                           yFract="0.74978555"
                           z3="4.22363"
                           zFract="0.19008236"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33473"
                           xFract="0.75056043"
                           y3="6.27955"
                           yFract="0.74402251"
                           z3="6.33736"
                           zFract="0.28520972"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3356"
                           xFract="0.75066351"
                           y3="2.1287"
                           yFract="0.25221564"
                           z3="6.29503"
                           zFract="0.28330468"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00366"
                           xFract="0.00043365"
                           y3="6.3115"
                           yFract="0.74780806"
                           z3="8.39745"
                           zFract="0.37792304"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32826"
                           xFract="0.74979384"
                           y3="-0.03773"
                           yFract="-0.00447038"
                           z3="8.44875"
                           zFract="0.38023177"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01121"
                           xFract="-0.0013282"
                           y3="2.11654"
                           yFract="0.25077488"
                           z3="4.22168"
                           zFract="0.1899946"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1043"
                           xFract="0.24932464"
                           y3="4.23961"
                           yFract="0.50232346"
                           z3="4.2201"
                           zFract="0.18992349"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24131"
                           xFract="0.50252488"
                           y3="6.33425"
                           yFract="0.75050355"
                           z3="8.40022"
                           zFract="0.3780477"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08811"
                           xFract="0.2474064"
                           y3="-0.02225"
                           yFract="-0.00263626"
                           z3="8.38803"
                           zFract="0.3774991"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33964"
                           xFract="0.75114218"
                           y3="4.21621"
                           yFract="0.49955095"
                           z3="4.17592"
                           zFract="0.18793519"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0855"
                           xFract="0.24709716"
                           y3="2.12864"
                           yFract="0.25220853"
                           z3="6.34254"
                           zFract="0.28544284"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10177"
                           xFract="0.24902488"
                           y3="-0.01505"
                           yFract="-0.00178318"
                           z3="4.2465"
                           zFract="0.19111161"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33489"
                           xFract="0.75057938"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="4.24894"
                           zFract="0.19122142"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34809"
                           xFract="0.75214336"
                           y3="4.31512"
                           yFract="0.51127014"
                           z3="8.71526"
                           zFract="0.39222592"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02784"
                           xFract="-0.00329858"
                           y3="4.23024"
                           yFract="0.50121327"
                           z3="6.34608"
                           zFract="0.28560216"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21539"
                           xFract="0.49945379"
                           y3="0.01282"
                           yFract="0.00151896"
                           z3="6.36203"
                           zFract="0.28631998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10052"
                           xFract="0.24887678"
                           y3="6.33756"
                           yFract="0.75089573"
                           z3="6.32804"
                           zFract="0.28479028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.0190"
                           xFract="-0.00225118"
                           y3="-0.00711"
                           yFract="-0.00084242"
                           z3="6.36265"
                           zFract="0.28634788"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00919"
                           xFract="-0.00108886"
                           y3="2.14154"
                           yFract="0.25373697"
                           z3="8.47881"
                           zFract="0.38158461"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20144"
                           xFract="0.49780095"
                           y3="2.10611"
                           yFract="0.2495391"
                           z3="8.50521"
                           zFract="0.38277273"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26853"
                           xFract="0.50575"
                           y3="4.22358"
                           yFract="0.50042417"
                           z3="6.4065"
                           zFract="0.28832133"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21511"
                           xFract="0.49942062"
                           y3="2.11109"
                           yFract="0.25012915"
                           z3="4.21032"
                           zFract="0.18948335"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07522"
                           xFract="0.24587915"
                           y3="4.24659"
                           yFract="0.50315047"
                           z3="8.47387"
                           zFract="0.38136229"/>
                     <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="-0.04399"
                           xFract="-0.00521209"
                           y3="2.10236"
                           yFract="0.24909479"
                           z3="6.35668"
                           zFract="0.28607921"/>
                     <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="2.17514"
                           xFract="0.25771801"
                           y3="0.0369"
                           yFract="0.00437204"
                           z3="6.33577"
                           zFract="0.28513816"/>
                     <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="-0.00079384"
                           y3="-0.00287"
                           yFract="-0.00034005"
                           z3="4.27267"
                           zFract="0.19228938"/>
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                           xFract="-0.00363033"
                           y3="-0.00116"
                           yFract="-0.00013744"
                           z3="8.44965"
                           zFract="0.38027228"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24670024"
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                           yFract="0.25046209"
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                           zFract="0.19076733"/>
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                           xFract="0.2473673"
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                           yFract="0.25002607"
                           z3="8.47881"
                           zFract="0.38158461"/>
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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="0.50274171"
                           y3="2.20694"
                           yFract="0.26148578"
                           z3="6.37862"
                           zFract="0.28706661"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73943365"
                           y3="0.12503"
                           yFract="0.01481398"
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                           zFract="0.2879586"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50032583"
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                           yFract="-0.0018827"
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                           zFract="0.18864086"/>
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                           xFract="0.49974171"
                           y3="-0.00179"
                           yFract="-0.00021209"
                           z3="8.5674"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75322156"
                           y3="2.09887"
                           yFract="0.24868128"
                           z3="4.21859"
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                     <atom elementType="O"
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                           x3="6.3461"
                           xFract="0.75190758"
                           y3="2.01293"
                           yFract="0.23849882"
                           z3="9.18667"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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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="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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="6.35131"
                           xFract="0.75252488"
                           y3="1.97841"
                           yFract="0.23440877"
                           z3="10.16901"
                           zFract="0.45765122"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00002"
                           xFract="-0.00000237"
                           y3="6.31718"
                           yFract="0.74848104"
                           z3="4.20536"
                           zFract="0.18926013"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22525"
                           xFract="0.50062204"
                           y3="6.32829"
                           yFract="0.74979739"
                           z3="4.22455"
                           zFract="0.19012376"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3328"
                           xFract="0.75033175"
                           y3="6.28254"
                           yFract="0.74437678"
                           z3="6.34119"
                           zFract="0.28538209"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3365"
                           xFract="0.75077014"
                           y3="2.12793"
                           yFract="0.25212441"
                           z3="6.29638"
                           zFract="0.28336544"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00289"
                           xFract="0.00034242"
                           y3="6.31314"
                           yFract="0.74800237"
                           z3="8.40251"
                           zFract="0.37815077"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32847"
                           xFract="0.74981872"
                           y3="-0.0365"
                           yFract="-0.00432464"
                           z3="8.45075"
                           zFract="0.38032178"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01353"
                           xFract="-0.00160308"
                           y3="2.11748"
                           yFract="0.25088626"
                           z3="4.22294"
                           zFract="0.19005131"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10427"
                           xFract="0.24932109"
                           y3="4.24056"
                           yFract="0.50243602"
                           z3="4.22107"
                           zFract="0.18996715"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24317"
                           xFract="0.50274526"
                           y3="6.33429"
                           yFract="0.75050829"
                           z3="8.40188"
                           zFract="0.37812241"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08819"
                           xFract="0.24741588"
                           y3="-0.02207"
                           yFract="-0.00261493"
                           z3="8.39165"
                           zFract="0.37766202"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3395"
                           xFract="0.75112559"
                           y3="4.21767"
                           yFract="0.49972393"
                           z3="4.17704"
                           zFract="0.1879856"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08587"
                           xFract="0.247141"
                           y3="2.12799"
                           yFract="0.25213152"
                           z3="6.34465"
                           zFract="0.2855378"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10223"
                           xFract="0.24907938"
                           y3="-0.01568"
                           yFract="-0.00185782"
                           z3="4.24768"
                           zFract="0.19116472"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33519"
                           xFract="0.75061493"
                           y3="-0.00134"
                           yFract="-0.00015877"
                           z3="4.24906"
                           zFract="0.19122682"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34649"
                           xFract="0.75195379"
                           y3="4.31431"
                           yFract="0.51117417"
                           z3="8.71722"
                           zFract="0.39231413"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02741"
                           xFract="-0.00324763"
                           y3="4.23099"
                           yFract="0.50130213"
                           z3="6.34647"
                           zFract="0.28561971"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21534"
                           xFract="0.49944787"
                           y3="0.0124"
                           yFract="0.00146919"
                           z3="6.36483"
                           zFract="0.28644599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09956"
                           xFract="0.24876303"
                           y3="6.33837"
                           yFract="0.75099171"
                           z3="6.32905"
                           zFract="0.28483573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01857"
                           xFract="-0.00220024"
                           y3="-0.00598"
                           yFract="-0.00070853"
                           z3="6.36506"
                           zFract="0.28645635"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.0055"
                           xFract="-0.00065166"
                           y3="2.14102"
                           yFract="0.25367536"
                           z3="8.48327"
                           zFract="0.38178533"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19788"
                           xFract="0.49737915"
                           y3="2.1066"
                           yFract="0.24959716"
                           z3="8.50913"
                           zFract="0.38294914"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26835"
                           xFract="0.50572867"
                           y3="4.2240"
                           yFract="0.50047393"
                           z3="6.4073"
                           zFract="0.28835734"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21497"
                           xFract="0.49940403"
                           y3="2.11234"
                           yFract="0.25027725"
                           z3="4.21125"
                           zFract="0.1895252"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07561"
                           xFract="0.24592536"
                           y3="4.2479"
                           yFract="0.50330569"
                           z3="8.47633"
                           zFract="0.381473"/>
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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="-0.04246"
                           xFract="-0.00503081"
                           y3="2.09818"
                           yFract="0.24859953"
                           z3="6.3615"
                           zFract="0.28629613"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25811256"
                           y3="0.03672"
                           yFract="0.00435071"
                           z3="6.33804"
                           zFract="0.28524032"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.19219217"/>
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                           xFract="-0.00392654"
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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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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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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="0.75253318"
                           y3="1.97569"
                           yFract="0.23408649"
                           z3="10.16548"
                           zFract="0.45749235"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           x3="0.00068"
                           xFract="0.00008057"
                           y3="6.31748"
                           yFract="0.74851659"
                           z3="4.20633"
                           zFract="0.18930378"/>
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                           xFract="0.50052962"
                           y3="6.32913"
                           yFract="0.74989692"
                           z3="4.22522"
                           zFract="0.19015392"/>
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                           x3="6.33392"
                           xFract="0.75046445"
                           y3="6.28304"
                           yFract="0.74443602"
                           z3="6.34249"
                           zFract="0.28544059"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33626"
                           xFract="0.75074171"
                           y3="2.12805"
                           yFract="0.25213863"
                           z3="6.29482"
                           zFract="0.28329523"/>
                     <atom elementType="Ni"
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                           x3="0.00152"
                           xFract="0.00018009"
                           y3="6.31281"
                           yFract="0.74796327"
                           z3="8.40339"
                           zFract="0.37819037"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32785"
                           xFract="0.74974526"
                           y3="-0.03872"
                           yFract="-0.00458768"
                           z3="8.4507"
                           zFract="0.38031953"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01378"
                           xFract="-0.0016327"
                           y3="2.11749"
                           yFract="0.25088744"
                           z3="4.22359"
                           zFract="0.19008056"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10418"
                           xFract="0.24931043"
                           y3="4.24063"
                           yFract="0.50244431"
                           z3="4.22155"
                           zFract="0.18998875"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24333"
                           xFract="0.50276422"
                           y3="6.33453"
                           yFract="0.75053673"
                           z3="8.40256"
                           zFract="0.37815302"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08827"
                           xFract="0.24742536"
                           y3="-0.02183"
                           yFract="-0.00258649"
                           z3="8.3916"
                           zFract="0.37765977"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33951"
                           xFract="0.75112678"
                           y3="4.21686"
                           yFract="0.49962796"
                           z3="4.17719"
                           zFract="0.18799235"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08635"
                           xFract="0.24719787"
                           y3="2.12787"
                           yFract="0.2521173"
                           z3="6.3447"
                           zFract="0.28554005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10232"
                           xFract="0.24909005"
                           y3="-0.01502"
                           yFract="-0.00177962"
                           z3="4.24754"
                           zFract="0.19115842"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33477"
                           xFract="0.75056517"
                           y3="-0.00005"
                           yFract="-0.00000592"
                           z3="4.24888"
                           zFract="0.19121872"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="6.34607"
                           xFract="0.75190403"
                           y3="4.31414"
                           yFract="0.51115403"
                           z3="8.71737"
                           zFract="0.39232088"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.02708"
                           xFract="-0.00320853"
                           y3="4.23135"
                           yFract="0.50134479"
                           z3="6.34699"
                           zFract="0.28564311"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.21573"
                           xFract="0.49949408"
                           y3="0.01301"
                           yFract="0.00154147"
                           z3="6.36508"
                           zFract="0.28645725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.0989"
                           xFract="0.24868483"
                           y3="6.33855"
                           yFract="0.75101303"
                           z3="6.32989"
                           zFract="0.28487354"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
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                           xFract="-0.00222275"
                           y3="-0.00575"
                           yFract="-0.00068128"
                           z3="6.36521"
                           zFract="0.2864631"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00057583"
                           y3="2.14105"
                           yFract="0.25367891"
                           z3="8.48377"
                           zFract="0.38180783"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49727133"
                           y3="2.10751"
                           yFract="0.24970498"
                           z3="8.50927"
                           zFract="0.38295545"/>
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                           xFract="0.5058045"
                           y3="4.22405"
                           yFract="0.50047986"
                           z3="6.40837"
                           zFract="0.28840549"/>
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                           xFract="0.49944313"
                           y3="2.11212"
                           yFract="0.25025118"
                           z3="4.21214"
                           zFract="0.18956526"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.0759"
                           xFract="0.24595972"
                           y3="4.24848"
                           yFract="0.50337441"
                           z3="8.47659"
                           zFract="0.3814847"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00499052"
                           y3="2.09639"
                           yFract="0.24838744"
                           z3="6.36188"
                           zFract="0.28631323"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25818128"
                           y3="0.03661"
                           yFract="0.00433768"
                           z3="6.3394"
                           zFract="0.28530153"/>
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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="a19 a50" order="S"/>
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                     <bond atomRefs2="a23 a64" order="S"/>
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                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
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                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="6.35136"
                           xFract="0.75253081"
                           y3="1.97374"
                           yFract="0.23385545"
                           z3="10.16501"
                           zFract="0.4574712"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00121"
                           xFract="0.00014336"
                           y3="6.31778"
                           yFract="0.74855213"
                           z3="4.20713"
                           zFract="0.18933978"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22388"
                           xFract="0.50045972"
                           y3="6.32977"
                           yFract="0.74997275"
                           z3="4.22578"
                           zFract="0.19017912"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3348"
                           xFract="0.75056872"
                           y3="6.28334"
                           yFract="0.74447156"
                           z3="6.34329"
                           zFract="0.2854766"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33606"
                           xFract="0.75071801"
                           y3="2.12816"
                           yFract="0.25215166"
                           z3="6.29351"
                           zFract="0.28323627"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00046"
                           xFract="0.0000545"
                           y3="6.31247"
                           yFract="0.74792299"
                           z3="8.40396"
                           zFract="0.37821602"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32735"
                           xFract="0.74968602"
                           y3="-0.04049"
                           yFract="-0.00479739"
                           z3="8.45064"
                           zFract="0.38031683"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01382"
                           xFract="-0.00163744"
                           y3="2.11745"
                           yFract="0.2508827"
                           z3="4.22408"
                           zFract="0.19010261"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10413"
                           xFract="0.2493045"
                           y3="4.24064"
                           yFract="0.5024455"
                           z3="4.22192"
                           zFract="0.1900054"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24332"
                           xFract="0.50276303"
                           y3="6.33473"
                           yFract="0.75056043"
                           z3="8.40306"
                           zFract="0.37817552"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08831"
                           xFract="0.24743009"
                           y3="-0.02168"
                           yFract="-0.00256872"
                           z3="8.39147"
                           zFract="0.37765392"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33953"
                           xFract="0.75112915"
                           y3="4.21622"
                           yFract="0.49955213"
                           z3="4.17725"
                           zFract="0.18799505"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08672"
                           xFract="0.24724171"
                           y3="2.12781"
                           yFract="0.25211019"
                           z3="6.34469"
                           zFract="0.2855396"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10236"
                           xFract="0.24909479"
                           y3="-0.01447"
                           yFract="-0.00171445"
                           z3="4.24742"
                           zFract="0.19115302"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33442"
                           xFract="0.7505237"
                           y3="0.00101"
                           yFract="0.00011967"
                           z3="4.24873"
                           zFract="0.19121197"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3458"
                           xFract="0.75187204"
                           y3="4.3140"
                           yFract="0.51113744"
                           z3="8.71744"
                           zFract="0.39232403"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02683"
                           xFract="-0.00317891"
                           y3="4.23161"
                           yFract="0.50137559"
                           z3="6.34743"
                           zFract="0.28566292"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2160"
                           xFract="0.49952607"
                           y3="0.01351"
                           yFract="0.00160071"
                           z3="6.36522"
                           zFract="0.28646355"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09838"
                           xFract="0.24862322"
                           y3="6.33867"
                           yFract="0.75102725"
                           z3="6.33062"
                           zFract="0.28490639"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.01895"
                           xFract="-0.00224526"
                           y3="-0.00558"
                           yFract="-0.00066114"
                           z3="6.36535"
                           zFract="0.2864694"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00454"
                           xFract="-0.00053791"
                           y3="2.14108"
                           yFract="0.25368246"
                           z3="8.48403"
                           zFract="0.38181953"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19639"
                           xFract="0.49720261"
                           y3="2.10824"
                           yFract="0.24979147"
                           z3="8.50928"
                           zFract="0.3829559"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26955"
                           xFract="0.50587085"
                           y3="4.2241"
                           yFract="0.50048578"
                           z3="6.40927"
                           zFract="0.28844599"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21553"
                           xFract="0.49947038"
                           y3="2.11192"
                           yFract="0.25022749"
                           z3="4.21283"
                           zFract="0.18959631"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07613"
                           xFract="0.24598697"
                           y3="4.24893"
                           yFract="0.50342773"
                           z3="8.47673"
                           zFract="0.381491"/>
                     <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="-0.04191"
                           xFract="-0.00496564"
                           y3="2.09495"
                           yFract="0.24821682"
                           z3="6.36196"
                           zFract="0.28631683"/>
                     <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="2.17947"
                           xFract="0.25823104"
                           y3="0.03652"
                           yFract="0.00432701"
                           z3="6.3404"
                           zFract="0.28534653"/>
                     <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="-0.00070498"
                           y3="-0.00214"
                           yFract="-0.00025355"
                           z3="4.27275"
                           zFract="0.19229298"/>
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                           xFract="-0.00376659"
                           y3="-0.00159"
                           yFract="-0.00018839"
                           z3="8.45888"
                           zFract="0.38068767"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24667062"
                           y3="2.11495"
                           yFract="0.25058649"
                           z3="4.24058"
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                           xFract="0.24730213"
                           y3="2.10757"
                           yFract="0.24971209"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.2111"
                           yFract="0.26197867"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73871445"
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                           yFract="0.01410308"
                           z3="6.40108"
                           zFract="0.28807741"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="-0.00183412"
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                           xFract="0.49977844"
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                           yFract="-0.00009123"
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                           zFract="0.38563456"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75323697"
                           y3="2.09888"
                           yFract="0.24868246"
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                           xFract="0.75170498"
                           y3="2.00805"
                           yFract="0.23792062"
                           z3="9.19079"
                           zFract="0.41362691"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.01951659"
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                           yFract="0.75301777"
                           z3="6.34728"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.06144"
                           xFract="0.24424645"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.52">
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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="4.24064"
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                           y3="0.0000"
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                           y3="2.12773"
                           yFract="0.25210071"
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                           y3="6.3300"
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                           z3="8.71754"
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                           yFract="0.75105332"
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                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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>
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                           id="a1"
                           x3="6.35124"
                           xFract="0.75251659"
                           y3="1.96897"
                           yFract="0.23329028"
                           z3="10.16587"
                           zFract="0.4575099"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00254"
                           xFract="0.00030095"
                           y3="6.31858"
                           yFract="0.74864692"
                           z3="4.20919"
                           zFract="0.18943249"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22241"
                           xFract="0.50028555"
                           y3="6.33136"
                           yFract="0.75016114"
                           z3="4.22719"
                           zFract="0.19024257"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33703"
                           xFract="0.75083294"
                           y3="6.28397"
                           yFract="0.74454621"
                           z3="6.3451"
                           zFract="0.28555806"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33557"
                           xFract="0.75065995"
                           y3="2.12845"
                           yFract="0.25218602"
                           z3="6.29012"
                           zFract="0.28308371"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00218"
                           xFract="-0.00025829"
                           y3="6.31154"
                           yFract="0.7478128"
                           z3="8.40525"
                           zFract="0.37827408"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32609"
                           xFract="0.74953673"
                           y3="-0.04497"
                           yFract="-0.0053282"
                           z3="8.45049"
                           zFract="0.38031008"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01379"
                           xFract="-0.00163389"
                           y3="2.11732"
                           yFract="0.2508673"
                           z3="4.2253"
                           zFract="0.19015752"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10401"
                           xFract="0.24929028"
                           y3="4.24064"
                           yFract="0.5024455"
                           z3="4.22285"
                           zFract="0.19004725"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24317"
                           xFract="0.50274526"
                           y3="6.33526"
                           yFract="0.75062322"
                           z3="8.4043"
                           zFract="0.37823132"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08842"
                           xFract="0.24744313"
                           y3="-0.02133"
                           yFract="-0.00252725"
                           z3="8.39105"
                           zFract="0.37763501"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33957"
                           xFract="0.75113389"
                           y3="4.2146"
                           yFract="0.49936019"
                           z3="4.17736"
                           zFract="0.1880"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08765"
                           xFract="0.2473519"
                           y3="2.12771"
                           yFract="0.25209834"
                           z3="6.34462"
                           zFract="0.28553645"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10244"
                           xFract="0.24910427"
                           y3="-0.01304"
                           yFract="-0.00154502"
                           z3="4.2471"
                           zFract="0.19113861"/>
                     <atom elementType="Mg"
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                           x3="6.33353"
                           xFract="0.75041825"
                           y3="0.00375"
                           yFract="0.00044431"
                           z3="4.24834"
                           zFract="0.19119442"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34515"
                           xFract="0.75179502"
                           y3="4.31364"
                           yFract="0.51109479"
                           z3="8.71755"
                           zFract="0.39232898"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="-0.02623"
                           xFract="-0.00310782"
                           y3="4.23225"
                           yFract="0.50145142"
                           z3="6.34857"
                           zFract="0.28571422"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.21666"
                           xFract="0.49960427"
                           y3="0.0148"
                           yFract="0.00175355"
                           z3="6.36549"
                           zFract="0.2864757"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09707"
                           xFract="0.24846801"
                           y3="6.33892"
                           yFract="0.75105687"
                           z3="6.3325"
                           zFract="0.284991"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.01947"
                           xFract="-0.00230687"
                           y3="-0.00519"
                           yFract="-0.00061493"
                           z3="6.36569"
                           zFract="0.2864847"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00046445"
                           y3="2.14112"
                           yFract="0.2536872"
                           z3="8.48456"
                           zFract="0.38184338"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49704265"
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                           yFract="0.25001422"
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                           zFract="0.38295365"/>
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                           y3="4.22426"
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                           yFract="0.25016469"
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                           zFract="0.18967282"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24605687"
                           y3="4.25006"
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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.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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                           x3="6.35123"
                           xFract="0.7525154"
                           y3="1.96842"
                           yFract="0.23322512"
                           z3="10.16597"
                           zFract="0.4575144"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00269"
                           xFract="0.00031872"
                           y3="6.31867"
                           yFract="0.74865758"
                           z3="4.20943"
                           zFract="0.18944329"/>
                     <atom elementType="Ni"
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                           x3="4.22224"
                           xFract="0.5002654"
                           y3="6.33155"
                           yFract="0.75018365"
                           z3="4.22736"
                           zFract="0.19025023"/>
                     <atom elementType="Ni"
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                           x3="6.33729"
                           xFract="0.75086374"
                           y3="6.28405"
                           yFract="0.74455569"
                           z3="6.34531"
                           zFract="0.28556751"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.33551"
                           xFract="0.75065284"
                           y3="2.12848"
                           yFract="0.25218957"
                           z3="6.28972"
                           zFract="0.28306571"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00249"
                           xFract="-0.00029502"
                           y3="6.31143"
                           yFract="0.74779976"
                           z3="8.4054"
                           zFract="0.37828083"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32594"
                           xFract="0.74951896"
                           y3="-0.04549"
                           yFract="-0.00538981"
                           z3="8.45047"
                           zFract="0.38030918"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01379"
                           xFract="-0.00163389"
                           y3="2.1173"
                           yFract="0.25086493"
                           z3="4.22544"
                           zFract="0.19016382"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1040"
                           xFract="0.2492891"
                           y3="4.24064"
                           yFract="0.5024455"
                           z3="4.22296"
                           zFract="0.19005221"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24315"
                           xFract="0.50274289"
                           y3="6.33532"
                           yFract="0.75063033"
                           z3="8.40445"
                           zFract="0.37823807"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08843"
                           xFract="0.24744431"
                           y3="-0.02128"
                           yFract="-0.00252133"
                           z3="8.3910"
                           zFract="0.37763276"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33957"
                           xFract="0.75113389"
                           y3="4.21441"
                           yFract="0.49933768"
                           z3="4.17737"
                           zFract="0.18800045"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08775"
                           xFract="0.24736374"
                           y3="2.1277"
                           yFract="0.25209716"
                           z3="6.34461"
                           zFract="0.285536"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10244"
                           xFract="0.24910427"
                           y3="-0.01287"
                           yFract="-0.00152488"
                           z3="4.24707"
                           zFract="0.19113726"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33343"
                           xFract="0.7504064"
                           y3="0.00406"
                           yFract="0.00048104"
                           z3="4.24829"
                           zFract="0.19119217"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34508"
                           xFract="0.75178673"
                           y3="4.3136"
                           yFract="0.51109005"
                           z3="8.71757"
                           zFract="0.39232988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02616"
                           xFract="-0.00309953"
                           y3="4.23233"
                           yFract="0.5014609"
                           z3="6.3487"
                           zFract="0.28572007"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21674"
                           xFract="0.49961374"
                           y3="0.01495"
                           yFract="0.00177133"
                           z3="6.36552"
                           zFract="0.28647705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09692"
                           xFract="0.24845024"
                           y3="6.33896"
                           yFract="0.75106161"
                           z3="6.33272"
                           zFract="0.2850009"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.01953"
                           xFract="-0.00231398"
                           y3="-0.00514"
                           yFract="-0.000609"
                           z3="6.36574"
                           zFract="0.28648695"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00384"
                           xFract="-0.00045498"
                           y3="2.14113"
                           yFract="0.25368839"
                           z3="8.48462"
                           zFract="0.38184608"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19488"
                           xFract="0.4970237"
                           y3="2.11034"
                           yFract="0.25004028"
                           z3="8.50923"
                           zFract="0.38295365"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2712"
                           xFract="0.50606635"
                           y3="4.22428"
                           yFract="0.50050711"
                           z3="6.41185"
                           zFract="0.28856211"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21619"
                           xFract="0.49954858"
                           y3="2.11133"
                           yFract="0.25015758"
                           z3="4.21473"
                           zFract="0.18968182"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07679"
                           xFract="0.24606517"
                           y3="4.25019"
                           yFract="0.50357701"
                           z3="8.47705"
                           zFract="0.3815054"/>
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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="-0.04137"
                           xFract="-0.00490166"
                           y3="2.09088"
                           yFract="0.2477346"
                           z3="6.36196"
                           zFract="0.28631683"/>
                     <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="2.18061"
                           xFract="0.25836611"
                           y3="0.03627"
                           yFract="0.00429739"
                           z3="6.34318"
                           zFract="0.28547165"/>
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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="-0.00061137"
                           y3="-0.00464"
                           yFract="-0.00054976"
                           z3="4.27598"
                           zFract="0.19243834"/>
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                           xFract="-0.00352014"
                           y3="-0.00119"
                           yFract="-0.000141"
                           z3="8.46443"
                           zFract="0.38093744"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a22 a81" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
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                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" 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="6.35063"
                           xFract="0.75244431"
                           y3="1.96494"
                           yFract="0.2328128"
                           z3="10.16321"
                           zFract="0.45739019"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00259"
                           xFract="0.00030687"
                           y3="6.31936"
                           yFract="0.74873934"
                           z3="4.21064"
                           zFract="0.18949775"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2225"
                           xFract="0.50029621"
                           y3="6.33133"
                           yFract="0.75015758"
                           z3="4.22882"
                           zFract="0.19031593"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33559"
                           xFract="0.75066232"
                           y3="6.28433"
                           yFract="0.74458886"
                           z3="6.34379"
                           zFract="0.2854991"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33593"
                           xFract="0.75070261"
                           y3="2.12799"
                           yFract="0.25213152"
                           z3="6.28843"
                           zFract="0.28300765"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00321"
                           xFract="-0.00038033"
                           y3="6.31088"
                           yFract="0.7477346"
                           z3="8.40681"
                           zFract="0.37834428"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32601"
                           xFract="0.74952725"
                           y3="-0.0456"
                           yFract="-0.00540284"
                           z3="8.45175"
                           zFract="0.38036679"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="-0.01217"
                           xFract="-0.00144194"
                           y3="2.11706"
                           yFract="0.25083649"
                           z3="4.22602"
                           zFract="0.19018992"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1044"
                           xFract="0.24933649"
                           y3="4.24065"
                           yFract="0.50244668"
                           z3="4.22373"
                           zFract="0.19008686"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24195"
                           xFract="0.50260071"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="8.40512"
                           zFract="0.37826823"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.08818"
                           xFract="0.24741469"
                           y3="-0.02189"
                           yFract="-0.0025936"
                           z3="8.39193"
                           zFract="0.37767462"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33957"
                           xFract="0.75113389"
                           y3="4.21524"
                           yFract="0.49943602"
                           z3="4.17707"
                           zFract="0.18798695"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08783"
                           xFract="0.24737322"
                           y3="2.12811"
                           yFract="0.25214573"
                           z3="6.34549"
                           zFract="0.28557561"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10219"
                           xFract="0.24907464"
                           y3="-0.01267"
                           yFract="-0.00150118"
                           z3="4.24772"
                           zFract="0.19116652"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.33347"
                           xFract="0.75041114"
                           y3="0.00409"
                           yFract="0.0004846"
                           z3="4.24819"
                           zFract="0.19118767"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34488"
                           xFract="0.75176303"
                           y3="4.31282"
                           yFract="0.51099763"
                           z3="8.71763"
                           zFract="0.39233258"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02621"
                           xFract="-0.00310545"
                           y3="4.23235"
                           yFract="0.50146327"
                           z3="6.34976"
                           zFract="0.28576778"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21597"
                           xFract="0.49952251"
                           y3="0.01535"
                           yFract="0.00181872"
                           z3="6.36636"
                           zFract="0.28651485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.09613"
                           xFract="0.24835664"
                           y3="6.33901"
                           yFract="0.75106754"
                           z3="6.33502"
                           zFract="0.28510441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="-0.02026"
                           xFract="-0.00240047"
                           y3="-0.0046"
                           yFract="-0.00054502"
                           z3="6.36819"
                           zFract="0.28659721"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00454"
                           xFract="-0.00053791"
                           y3="2.14069"
                           yFract="0.25363626"
                           z3="8.48464"
                           zFract="0.38184698"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19463"
                           xFract="0.49699408"
                           y3="2.11123"
                           yFract="0.25014573"
                           z3="8.50984"
                           zFract="0.3829811"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.27264"
                           xFract="0.50623697"
                           y3="4.22488"
                           yFract="0.5005782"
                           z3="6.41393"
                           zFract="0.28865572"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21568"
                           xFract="0.49948815"
                           y3="2.11154"
                           yFract="0.25018246"
                           z3="4.21521"
                           zFract="0.18970342"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07714"
                           xFract="0.24610664"
                           y3="4.25087"
                           yFract="0.50365758"
                           z3="8.47753"
                           zFract="0.381527"/>
                     <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="-0.04149"
                           xFract="-0.00491588"
                           y3="2.0870"
                           yFract="0.24727488"
                           z3="6.36078"
                           zFract="0.28626373"/>
                     <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="2.18274"
                           xFract="0.25861848"
                           y3="0.03595"
                           yFract="0.00425948"
                           z3="6.34332"
                           zFract="0.28547795"/>
                     <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="-0.00521"
                           xFract="-0.0006173"
                           y3="-0.00583"
                           yFract="-0.00069076"
                           z3="4.27837"
                           zFract="0.1925459"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00328555"
                           y3="-0.00107"
                           yFract="-0.00012678"
                           z3="8.4672"
                           zFract="0.38106211"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24653436"
                           y3="2.11438"
                           yFract="0.25051896"
                           z3="4.24575"
                           zFract="0.19107786"/>
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                           xFract="0.24723223"
                           y3="2.10787"
                           yFract="0.24974763"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50264692"
                           y3="2.21368"
                           yFract="0.26228436"
                           z3="6.38483"
                           zFract="0.28734608"/>
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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="0.73792062"
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                           yFract="0.01359479"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="-0.00016469"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75343839"
                           y3="2.09977"
                           yFract="0.24878791"
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                           zFract="0.18999415"/>
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                           xFract="0.75184123"
                           y3="2.00286"
                           yFract="0.23730569"
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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="-0.01942062"
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                           yFract="0.75410545"
                           z3="6.35068"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.05711"
                           xFract="0.24373341"
                           y3="4.21039"
                           yFract="0.49886137"
                           z3="6.32152"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00172156"
                           y3="4.22807"
                           yFract="0.50095616"
                           z3="4.15652"
                           zFract="0.18706211"/>
                     <atom elementType="O"
                           id="a68"
                           x3="-0.0592"
                           xFract="-0.00701422"
                           y3="4.22527"
                           yFract="0.50062441"
                           z3="8.61945"
                           zFract="0.38791404"/>
                     <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="2.10121"
                           xFract="0.24895853"
                           y3="6.33272"
                           yFract="0.75032227"
                           z3="4.25428"
                           zFract="0.19146175"/>
                     <atom elementType="O"
                           id="a71"
                           x3="2.11924"
                           xFract="0.25109479"
                           y3="6.33184"
                           yFract="0.75021801"
                           z3="8.49128"
                           zFract="0.38214581"/>
                     <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="4.36226"
                           xFract="0.51685545"
                           y3="6.24008"
                           yFract="0.73934597"
                           z3="6.33251"
                           zFract="0.28499145"/>
                     <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="6.39053"
                           xFract="0.7571718"
                           y3="4.17821"
                           yFract="0.49504858"
                           z3="6.21414"
                           zFract="0.27966427"/>
                     <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="4.21021"
                           xFract="0.49884005"
                           y3="4.24779"
                           yFract="0.50329265"
                           z3="4.14266"
                           zFract="0.18643834"/>
                     <atom elementType="O"
                           id="a78"
                           x3="4.27969"
                           xFract="0.50707227"
                           y3="4.22409"
                           yFract="0.5004846"
                           z3="8.61045"
                           zFract="0.387509"/>
                     <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="6.34175"
                           xFract="0.75139218"
                           y3="6.34667"
                           yFract="0.75197512"
                           z3="4.22337"
                           zFract="0.19007066"/>
                     <atom elementType="O"
                           id="a81"
                           x3="6.3459"
                           xFract="0.75188389"
                           y3="6.40056"
                           yFract="0.75836019"
                           z3="8.38811"
                           zFract="0.3775027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a61" order="S"/>
                     <bond atomRefs2="a2 a50" order="S"/>
                     <bond atomRefs2="a2 a49" order="S"/>
                     <bond atomRefs2="a2 a44" order="S"/>
                     <bond atomRefs2="a2 a42" order="S"/>
                     <bond atomRefs2="a2 a64" order="S"/>
                     <bond atomRefs2="a2 a52" order="S"/>
                     <bond atomRefs2="a3 a63" order="S"/>
                     <bond atomRefs2="a3 a70" order="S"/>
                     <bond atomRefs2="a3 a67" order="S"/>
                     <bond atomRefs2="a3 a62" order="S"/>
                     <bond atomRefs2="a4 a73" order="S"/>
                     <bond atomRefs2="a4 a80" order="S"/>
                     <bond atomRefs2="a4 a72" order="S"/>
                     <bond atomRefs2="a4 a77" order="S"/>
                     <bond atomRefs2="a4 a70" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a5 a73" order="S"/>
                     <bond atomRefs2="a5 a80" order="S"/>
                     <bond atomRefs2="a5 a81" order="S"/>
                     <bond atomRefs2="a6 a69" order="S"/>
                     <bond atomRefs2="a6 a64" order="S"/>
                     <bond atomRefs2="a6 a66" order="S"/>
                     <bond atomRefs2="a6 a49" order="S"/>
                     <bond atomRefs2="a6 a76" order="S"/>
                     <bond atomRefs2="a7 a72" order="S"/>
                     <bond atomRefs2="a7 a74" order="S"/>
                     <bond atomRefs2="a7 a77" order="S"/>
                     <bond atomRefs2="a7 a76" order="S"/>
                     <bond atomRefs2="a7 a52" order="S"/>
                     <bond atomRefs2="a7 a64" order="S"/>
                     <bond atomRefs2="a8 a75" order="S"/>
                     <bond atomRefs2="a8 a60" order="S"/>
                     <bond atomRefs2="a8 a55" order="S"/>
                     <bond atomRefs2="a8 a53" order="S"/>
                     <bond atomRefs2="a9 a63" order="S"/>
                     <bond atomRefs2="a9 a68" order="S"/>
                     <bond atomRefs2="a9 a71" order="S"/>
                     <bond atomRefs2="a10 a55" order="S"/>
                     <bond atomRefs2="a10 a58" order="S"/>
                     <bond atomRefs2="a11 a50" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a67" order="S"/>
                     <bond atomRefs2="a12 a65" order="S"/>
                     <bond atomRefs2="a12 a70" order="S"/>
                     <bond atomRefs2="a12 a67" order="S"/>
                     <bond atomRefs2="a12 a64" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a77" order="S"/>
                     <bond atomRefs2="a13 a57" order="S"/>
                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a13 a52" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a14 a73" order="S"/>
                     <bond atomRefs2="a14 a78" order="S"/>
                     <bond atomRefs2="a14 a38" order="S"/>
                     <bond atomRefs2="a14 a81" order="S"/>
                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a58" order="S"/>
                     <bond atomRefs2="a16 a75" order="S"/>
                     <bond atomRefs2="a16 a80" order="S"/>
                     <bond atomRefs2="a16 a74" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a43" order="S"/>
                     <bond atomRefs2="a17 a50" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a19 a45" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a81" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a25 a69" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a72" order="S"/>
                     <bond atomRefs2="a26 a60" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a51" order="S"/>
                     <bond atomRefs2="a41 a78" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.001 -0.000 0.012 0.005 0.008 0.005 -0.000 0.005 0.006 0.003 0.004 0.000 0.001 0.003 0.002 -0.001 0.002 0.001 -0.001 -0.000 0.002 -0.000 0.002 -0.004 0.002 0.003 -0.003 0.002 0.001 0.005 -0.005 -0.003 0.005 0.010 -0.000 0.001 -0.002 -0.003 0.007 0.004 -0.002 0.008 0.011 0.001 0.000 0.000 0.012 0.011 0.010 0.009 0.001 0.006 0.005 0.001 0.017 0.003 0.007 0.006 0.001 0.007 0.003 0.005 0.016 0.008 0.000 0.001 0.011 0.005 0.002 0.009 0.002 0.008 0.008 0.002 0.012 0.007 0.008 -0.000 -0.001 0.014 0.012</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 -0.005 0.017 0.006 0.003 0.005 -0.003 0.016 0.011 0.011 0.005 0.001 0.004 0.004 0.002 -0.001 0.002 0.000 -0.001 0.000 0.004 0.002 0.002 -0.001 0.003 0.004 -0.001 -0.001 0.001 0.005 -0.001 -0.003 0.004 0.009 0.004 0.005 0.001 0.006 0.011 0.009 -0.001 0.104 0.183 0.008 0.043 0.009 0.163 0.171 0.143 0.098 0.010 0.072 0.079 0.018 0.260 0.047 0.105 0.108 0.006 0.157 0.018 0.075 0.224 0.095 0.006 0.006 0.171 0.075 0.009 -0.003 0.019 0.084 0.081 0.001 0.136 0.085 0.094 -0.006 -0.024 0.152 0.159</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.110 1.552 1.529 1.181 1.271 1.164 1.235 1.488 1.362 1.532 0.000 0.002 0.001 0.000 -0.001 0.000 -0.000 -0.000 -0.000 0.001 -0.172 0.081 0.460 -0.407 -0.036 0.485 0.475 -0.381 -0.391 0.518 -0.008 0.000 0.007 0.014 0.007 0.002 0.016 0.014 0.013 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.105 1.580 1.540 1.191 1.281 1.160 1.256 1.505 1.376 1.542 0.002 0.007 0.008 0.004 -0.003 0.004 0.001 -0.002 -0.000 0.007 -0.170 0.085 0.455 -0.402 -0.029 0.481 0.476 -0.378 -0.381 0.512 -0.015 0.009 0.026 0.017 0.014 0.002 0.019 0.032 0.025 -0.005 0.112 0.194 0.010 0.043 0.010 0.175 0.182 0.153 0.107 0.011 0.079 0.084 0.020 0.277 0.050 0.112 0.114 0.007 0.165 0.021 0.080 0.241 0.103 0.007 0.007 0.182 0.081 0.011 0.005 0.022 0.092 0.089 0.004 0.148 0.091 0.102 -0.006 -0.025 0.166 0.171</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.330</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.381</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.122</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.834</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.54375186</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.53478522</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.53926854</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7121</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9378717E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="6.35063"
                        xFract="0.75244431"
                        y3="1.96494"
                        yFract="0.2328128"
                        z3="10.16321"
                        zFract="0.45739019"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00259"
                        xFract="0.00030687"
                        y3="6.31936"
                        yFract="0.74873934"
                        z3="4.21064"
                        zFract="0.18949775"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2225"
                        xFract="0.50029621"
                        y3="6.33133"
                        yFract="0.75015758"
                        z3="4.22882"
                        zFract="0.19031593"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.33559"
                        xFract="0.75066232"
                        y3="6.28433"
                        yFract="0.74458886"
                        z3="6.34379"
                        zFract="0.2854991"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.33593"
                        xFract="0.75070261"
                        y3="2.12799"
                        yFract="0.25213152"
                        z3="6.28843"
                        zFract="0.28300765"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.00321"
                        xFract="-0.00038033"
                        y3="6.31088"
                        yFract="0.7477346"
                        z3="8.40681"
                        zFract="0.37834428"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.32601"
                        xFract="0.74952725"
                        y3="-0.0456"
                        yFract="-0.00540284"
                        z3="8.45175"
                        zFract="0.38036679"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="-0.01217"
                        xFract="-0.00144194"
                        y3="2.11706"
                        yFract="0.25083649"
                        z3="4.22602"
                        zFract="0.19018992"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1044"
                        xFract="0.24933649"
                        y3="4.24065"
                        yFract="0.50244668"
                        z3="4.22373"
                        zFract="0.19008686"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.24195"
                        xFract="0.50260071"
                        y3="6.33569"
                        yFract="0.75067417"
                        z3="8.40512"
                        zFract="0.37826823"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.08818"
                        xFract="0.24741469"
                        y3="-0.02189"
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                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a29 a71" order="S"/>
                  <bond atomRefs2="a30 a79" order="S"/>
                  <bond atomRefs2="a30 a74" order="S"/>
                  <bond atomRefs2="a30 a76" order="S"/>
                  <bond atomRefs2="a30 a59" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a62" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a61" order="S"/>
                  <bond atomRefs2="a37 a78" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a38 a75" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a78" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a77" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a40 a79" order="S"/>
                  <bond atomRefs2="a40 a76" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a71" order="S"/>
                  <bond atomRefs2="a41 a68" order="S"/>
                  <bond atomRefs2="a41 a51" order="S"/>
                  <bond atomRefs2="a41 a78" 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>
