<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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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                        y3="4.2200"
                        yFract="0.5000"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a5"
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                        yFract="0.5000"
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                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.28485998"/>
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                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.7500"
                        y3="6.3300"
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                        zFract="0.0000"/>
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                        xFract="0.5000"
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                        id="a20"
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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                        id="a21"
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                        xFract="0.7500"
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                        yFract="0.5000"
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                        zFract="0.18991"/>
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.5000"
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                        yFract="0.2500"
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                        zFract="0.37981999"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                  <bond atomRefs2="a39 a50" order="S"/>
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                  <bond atomRefs2="a40 a50" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
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                           y3="0.0000"
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                           z3="6.32959"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.5000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           x3="2.1100"
                           xFract="0.2500"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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.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="4.21981"
                           xFract="0.49997749"
                           y3="4.21978"
                           yFract="0.49997393"
                           z3="9.42368"
                           zFract="0.42410801"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10676"
                           xFract="0.24961611"
                           y3="6.32806"
                           yFract="0.74977014"
                           z3="6.33443"
                           zFract="0.28507786"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33249"
                           xFract="0.75029502"
                           y3="2.10812"
                           yFract="0.24977725"
                           z3="6.33294"
                           zFract="0.2850108"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21873"
                           xFract="0.49984953"
                           y3="6.32831"
                           yFract="0.74979976"
                           z3="4.22293"
                           zFract="0.19005086"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="4.22163"
                           yFract="0.50019313"
                           z3="6.33755"
                           zFract="0.28521827"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21891"
                           xFract="0.49987085"
                           y3="4.22063"
                           yFract="0.50007464"
                           z3="6.27967"
                           zFract="0.28261341"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22063"
                           xFract="0.50007464"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="4.22227"
                           zFract="0.19002115"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00239"
                           xFract="-0.00028318"
                           y3="-0.00125"
                           yFract="-0.0001481"
                           z3="6.33891"
                           zFract="0.28527948"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33229"
                           xFract="0.75027133"
                           y3="0.00171"
                           yFract="0.00020261"
                           z3="4.21846"
                           zFract="0.18984968"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10926"
                           xFract="0.24991232"
                           y3="4.21975"
                           yFract="0.49997038"
                           z3="4.2122"
                           zFract="0.18956796"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33346"
                           xFract="0.75040995"
                           y3="6.33193"
                           yFract="0.75022867"
                           z3="6.33488"
                           zFract="0.28509811"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10925"
                           xFract="0.24991114"
                           y3="2.11135"
                           yFract="0.25015995"
                           z3="6.32883"
                           zFract="0.28482583"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33062"
                           xFract="0.75007346"
                           y3="4.21959"
                           yFract="0.49995142"
                           z3="4.2209"
                           zFract="0.1899595"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22003"
                           xFract="0.50000355"
                           y3="2.06704"
                           yFract="0.24490995"
                           z3="8.45651"
                           zFract="0.38058101"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21934"
                           xFract="0.4999218"
                           y3="6.37311"
                           yFract="0.75510782"
                           z3="8.45595"
                           zFract="0.38055581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="6.33017"
                           yFract="0.75002014"
                           z3="8.45467"
                           zFract="0.3804982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00004"
                           xFract="0.00000474"
                           y3="2.1101"
                           yFract="0.25001185"
                           z3="8.46266"
                           zFract="0.38085779"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00085"
                           xFract="0.00010071"
                           y3="6.32929"
                           yFract="0.74991588"
                           z3="4.22558"
                           zFract="0.19017012"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38584"
                           xFract="0.75661611"
                           y3="4.21878"
                           yFract="0.49985545"
                           z3="8.4266"
                           zFract="0.37923492"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10951"
                           xFract="0.24994194"
                           y3="0.00061"
                           yFract="0.00007227"
                           z3="8.4483"
                           zFract="0.38021152"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33052"
                           xFract="0.75006161"
                           y3="0.00113"
                           yFract="0.00013389"
                           z3="8.44832"
                           zFract="0.38021242"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22197"
                           xFract="0.50023341"
                           y3="-0.00003"
                           yFract="-0.00000355"
                           z3="6.33488"
                           zFract="0.28509811"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10846"
                           xFract="0.24981754"
                           y3="-0.00227"
                           yFract="-0.00026896"
                           z3="4.22009"
                           zFract="0.18992304"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00165"
                           xFract="-0.0001955"
                           y3="2.1097"
                           yFract="0.24996445"
                           z3="4.22242"
                           zFract="0.1900279"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05401"
                           xFract="0.24336611"
                           y3="4.2193"
                           yFract="0.49991706"
                           z3="8.42986"
                           zFract="0.37938164"/>
                     <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="-0.00355"
                           xFract="-0.00042062"
                           y3="2.11102"
                           yFract="0.25012085"
                           z3="6.30337"
                           zFract="0.28368002"/>
                     <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="2.09945"
                           xFract="0.24875"
                           y3="-0.00012"
                           yFract="-0.00001422"
                           z3="6.32326"
                           zFract="0.28457516"/>
                     <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="-0.01132"
                           xFract="-0.00134123"
                           y3="-0.00318"
                           yFract="-0.00037678"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00155"
                           xFract="-0.00018365"
                           y3="-0.00063"
                           yFract="-0.00007464"
                           z3="8.43911"
                           zFract="0.37979793"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25141706"
                           y3="2.11885"
                           yFract="0.25104858"
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                           zFract="0.1900144"/>
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                           xFract="0.25077607"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50015758"
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                           yFract="0.25236256"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.49995616"
                           y3="4.21957"
                           yFract="0.49994905"
                           z3="9.46093"
                           zFract="0.42578443"/>
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                           xFract="0.24941825"
                           y3="6.32659"
                           yFract="0.74959597"
                           z3="6.33777"
                           zFract="0.28522817"/>
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                           xFract="0.75043483"
                           y3="2.10725"
                           yFract="0.24967417"
                           z3="6.33502"
                           zFract="0.28510441"/>
                     <atom elementType="Ni"
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                           x3="4.21808"
                           xFract="0.49977251"
                           y3="6.32759"
                           yFract="0.74971445"
                           z3="4.22412"
                           zFract="0.19010441"/>
                     <atom elementType="Ni"
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                           x3="0.00196"
                           xFract="0.00023223"
                           y3="4.22246"
                           yFract="0.50029147"
                           z3="6.34114"
                           zFract="0.28537984"/>
                     <atom elementType="Ni"
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                           xFract="0.49980213"
                           y3="4.22092"
                           yFract="0.500109"
                           z3="6.25205"
                           zFract="0.28137039"/>
                     <atom elementType="Ni"
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                           x3="4.22102"
                           xFract="0.50012085"
                           y3="2.11237"
                           yFract="0.25028081"
                           z3="4.2229"
                           zFract="0.1900495"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00398"
                           xFract="-0.00047156"
                           y3="-0.00184"
                           yFract="-0.00021801"
                           z3="6.34473"
                           zFract="0.2855414"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3335"
                           xFract="0.75041469"
                           y3="0.00278"
                           yFract="0.00032938"
                           z3="4.21724"
                           zFract="0.18979478"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10856"
                           xFract="0.24982938"
                           y3="4.21957"
                           yFract="0.49994905"
                           z3="4.20747"
                           zFract="0.18935509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33524"
                           xFract="0.75062085"
                           y3="6.33296"
                           yFract="0.75035071"
                           z3="6.33838"
                           zFract="0.28525563"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10888"
                           xFract="0.2498673"
                           y3="2.11252"
                           yFract="0.25029858"
                           z3="6.32839"
                           zFract="0.28480603"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33126"
                           xFract="0.75014929"
                           y3="4.21937"
                           yFract="0.49992536"
                           z3="4.22142"
                           zFract="0.1899829"/>
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                           id="a22"
                           x3="4.22004"
                           xFract="0.50000474"
                           y3="2.04322"
                           yFract="0.24208768"
                           z3="8.46676"
                           zFract="0.3810423"/>
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                           id="a23"
                           x3="4.21893"
                           xFract="0.49987322"
                           y3="6.39705"
                           yFract="0.75794431"
                           z3="8.46563"
                           zFract="0.38099145"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="0.00121"
                           xFract="0.00014336"
                           y3="6.33108"
                           yFract="0.75012796"
                           z3="8.46424"
                           zFract="0.38092889"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00006"
                           xFract="0.00000711"
                           y3="2.10939"
                           yFract="0.24992773"
                           z3="8.47709"
                           zFract="0.3815072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00129"
                           xFract="0.00015284"
                           y3="6.32885"
                           yFract="0.74986374"
                           z3="4.22865"
                           zFract="0.19030828"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="6.41711"
                           xFract="0.76032109"
                           y3="4.21799"
                           yFract="0.49976185"
                           z3="8.41822"
                           zFract="0.37885779"/>
                     <atom elementType="Zn"
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                           x3="2.10815"
                           xFract="0.24978081"
                           y3="0.00105"
                           yFract="0.00012441"
                           z3="8.45353"
                           zFract="0.38044689"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75022393"
                           y3="0.00187"
                           yFract="0.00022156"
                           z3="8.45343"
                           zFract="0.38044239"/>
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                           x3="4.22329"
                           xFract="0.50038981"
                           y3="-0.00001"
                           yFract="-0.00000118"
                           z3="6.33732"
                           zFract="0.28520792"/>
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                           x3="2.10759"
                           xFract="0.24971445"
                           y3="-0.00371"
                           yFract="-0.00043957"
                           z3="4.22011"
                           zFract="0.18992394"/>
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a50" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.21937"
                           xFract="0.49992536"
                           y3="4.21928"
                           yFract="0.49991469"
                           z3="9.51399"
                           zFract="0.42817237"/>
                     <atom elementType="Ni"
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                           x3="2.10271"
                           xFract="0.24913626"
                           y3="6.32448"
                           yFract="0.74934597"
                           z3="6.34253"
                           zFract="0.28544239"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33536"
                           xFract="0.75063507"
                           y3="2.10602"
                           yFract="0.24952844"
                           z3="6.33797"
                           zFract="0.28523717"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21714"
                           xFract="0.49966114"
                           y3="6.32657"
                           yFract="0.7495936"
                           z3="4.22583"
                           zFract="0.19018137"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0031"
                           xFract="0.0003673"
                           y3="4.22364"
                           yFract="0.50043128"
                           z3="6.34624"
                           zFract="0.28560936"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21751"
                           xFract="0.49970498"
                           y3="4.22134"
                           yFract="0.50015877"
                           z3="6.21269"
                           zFract="0.27959901"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22157"
                           xFract="0.50018602"
                           y3="2.11338"
                           yFract="0.25040047"
                           z3="4.22378"
                           zFract="0.19008911"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00626"
                           xFract="-0.00074171"
                           y3="-0.00269"
                           yFract="-0.00031872"
                           z3="6.35303"
                           zFract="0.28591494"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33523"
                           xFract="0.75061967"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="4.21551"
                           zFract="0.18971692"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10756"
                           xFract="0.2497109"
                           y3="4.21932"
                           yFract="0.49991943"
                           z3="4.20074"
                           zFract="0.18905221"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33778"
                           xFract="0.7509218"
                           y3="6.33442"
                           yFract="0.7505237"
                           z3="6.34336"
                           zFract="0.28547975"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10835"
                           xFract="0.2498045"
                           y3="2.11419"
                           yFract="0.25049645"
                           z3="6.32776"
                           zFract="0.28477768"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33218"
                           xFract="0.75025829"
                           y3="4.21906"
                           yFract="0.49988863"
                           z3="4.22217"
                           zFract="0.19001665"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22006"
                           xFract="0.50000711"
                           y3="2.00928"
                           yFract="0.23806635"
                           z3="8.48136"
                           zFract="0.38169937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21834"
                           xFract="0.49980332"
                           y3="6.43115"
                           yFract="0.7619846"
                           z3="8.47943"
                           zFract="0.38161251"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00188"
                           xFract="0.00022275"
                           y3="6.33238"
                           yFract="0.75028199"
                           z3="8.47787"
                           zFract="0.3815423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0001"
                           xFract="0.00001185"
                           y3="2.10837"
                           yFract="0.24980687"
                           z3="8.49766"
                           zFract="0.38243294"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00191"
                           xFract="0.0002263"
                           y3="6.32823"
                           yFract="0.74979028"
                           z3="4.23301"
                           zFract="0.1905045"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.46166"
                           xFract="0.76559953"
                           y3="4.21686"
                           yFract="0.49962796"
                           z3="8.40627"
                           zFract="0.37831998"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10623"
                           xFract="0.24955332"
                           y3="0.00166"
                           yFract="0.00019668"
                           z3="8.46097"
                           zFract="0.38078173"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33384"
                           xFract="0.75045498"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="8.46071"
                           zFract="0.38077003"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22517"
                           xFract="0.50061256"
                           y3="0.00002"
                           yFract="0.00000237"
                           z3="6.34081"
                           zFract="0.28536499"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10636"
                           xFract="0.24956872"
                           y3="-0.00577"
                           yFract="-0.00068365"
                           z3="4.22012"
                           zFract="0.18992439"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00429"
                           xFract="-0.00050829"
                           y3="2.10925"
                           yFract="0.24991114"
                           z3="4.22536"
                           zFract="0.19016022"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.97798"
                           xFract="0.23435782"
                           y3="4.21808"
                           yFract="0.49977251"
                           z3="8.4151"
                           zFract="0.37871737"/>
                     <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="-0.00827"
                           xFract="-0.00097986"
                           y3="2.11323"
                           yFract="0.2503827"
                           z3="6.26471"
                           zFract="0.28194014"/>
                     <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="2.08544"
                           xFract="0.24709005"
                           y3="0.00018"
                           yFract="0.00002133"
                           z3="6.31531"
                           zFract="0.28421737"/>
                     <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="-0.00323697"
                           y3="-0.00933"
                           yFract="-0.00110545"
                           z3="4.21556"
                           zFract="0.18971917"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00048104"
                           y3="-0.00165"
                           yFract="-0.0001955"
                           z3="8.43952"
                           zFract="0.37981638"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.13925"
                           xFract="0.25346564"
                           y3="2.1315"
                           yFract="0.25254739"
                           z3="4.2247"
                           zFract="0.19013051"/>
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                           x3="2.12661"
                           xFract="0.25196801"
                           y3="2.14106"
                           yFract="0.25368009"
                           z3="8.44903"
                           zFract="0.38024437"/>
                     <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="4.22324"
                           xFract="0.50038389"
                           y3="2.15797"
                           yFract="0.25568365"
                           z3="6.24096"
                           zFract="0.28087129"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.36091"
                           xFract="0.75366232"
                           y3="-0.00426"
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                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.21907"
                           xFract="0.49988981"
                           y3="4.21883"
                           yFract="0.49986137"
                           z3="9.54306"
                           zFract="0.42948065"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10463"
                           xFract="0.24936374"
                           y3="6.31938"
                           yFract="0.74874171"
                           z3="6.35085"
                           zFract="0.28581683"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3318"
                           xFract="0.75021327"
                           y3="2.10857"
                           yFract="0.24983057"
                           z3="6.34067"
                           zFract="0.28535869"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21813"
                           xFract="0.49977844"
                           y3="6.32897"
                           yFract="0.74987796"
                           z3="4.21772"
                           zFract="0.18981638"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0051"
                           xFract="0.00060427"
                           y3="4.22279"
                           yFract="0.50033057"
                           z3="6.33519"
                           zFract="0.28511206"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21736"
                           xFract="0.4996872"
                           y3="4.22037"
                           yFract="0.50004384"
                           z3="6.20306"
                           zFract="0.27916562"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22204"
                           xFract="0.50024171"
                           y3="2.11106"
                           yFract="0.25012559"
                           z3="4.2123"
                           zFract="0.18957246"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00943"
                           xFract="-0.0011173"
                           y3="-0.00166"
                           yFract="-0.00019668"
                           z3="6.36034"
                           zFract="0.28624392"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33461"
                           xFract="0.75054621"
                           y3="0.0061"
                           yFract="0.00072275"
                           z3="4.20981"
                           zFract="0.1894604"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10479"
                           xFract="0.2493827"
                           y3="4.21894"
                           yFract="0.49987441"
                           z3="4.19467"
                           zFract="0.18877903"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33554"
                           xFract="0.7506564"
                           y3="6.33334"
                           yFract="0.75039573"
                           z3="6.35019"
                           zFract="0.28578713"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10946"
                           xFract="0.24993602"
                           y3="2.11967"
                           yFract="0.25114573"
                           z3="6.32739"
                           zFract="0.28476103"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33545"
                           xFract="0.75064573"
                           y3="4.21892"
                           yFract="0.49987204"
                           z3="4.22092"
                           zFract="0.1899604"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22008"
                           xFract="0.50000948"
                           y3="2.00669"
                           yFract="0.23775948"
                           z3="8.49783"
                           zFract="0.38244059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21777"
                           xFract="0.49973578"
                           y3="6.43359"
                           yFract="0.7622737"
                           z3="8.49307"
                           zFract="0.38222637"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00242"
                           xFract="0.00028673"
                           y3="6.34217"
                           yFract="0.75144194"
                           z3="8.49556"
                           zFract="0.38233843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00018"
                           xFract="0.00002133"
                           y3="2.09901"
                           yFract="0.24869787"
                           z3="8.52148"
                           zFract="0.38350495"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00175"
                           xFract="0.00020735"
                           y3="6.32799"
                           yFract="0.74976185"
                           z3="4.22915"
                           zFract="0.19033078"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.46796"
                           xFract="0.76634597"
                           y3="4.2153"
                           yFract="0.49944313"
                           z3="8.39221"
                           zFract="0.37768722"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09358"
                           xFract="0.2480545"
                           y3="0.00285"
                           yFract="0.00033768"
                           z3="8.46649"
                           zFract="0.38103015"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34656"
                           xFract="0.75196209"
                           y3="0.00454"
                           yFract="0.00053791"
                           z3="8.46536"
                           zFract="0.3809793"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22815"
                           xFract="0.50096564"
                           y3="0.00115"
                           yFract="0.00013626"
                           z3="6.33561"
                           zFract="0.28513096"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10598"
                           xFract="0.2495237"
                           y3="-0.00829"
                           yFract="-0.00098223"
                           z3="4.21816"
                           zFract="0.18983618"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00667"
                           xFract="-0.00079028"
                           y3="2.10877"
                           yFract="0.24985427"
                           z3="4.22002"
                           zFract="0.18991989"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.97116"
                           xFract="0.23354976"
                           y3="4.21673"
                           yFract="0.49961256"
                           z3="8.4075"
                           zFract="0.37837534"/>
                     <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="-0.0079"
                           xFract="-0.00093602"
                           y3="2.1172"
                           yFract="0.25085308"
                           z3="6.24662"
                           zFract="0.28112601"/>
                     <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="2.08523"
                           xFract="0.24706517"
                           y3="0.00259"
                           yFract="0.00030687"
                           z3="6.31776"
                           zFract="0.28432763"/>
                     <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="-0.03223"
                           xFract="-0.00381872"
                           y3="-0.01957"
                           yFract="-0.00231872"
                           z3="4.21241"
                           zFract="0.18957741"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00606"
                           xFract="-0.00071801"
                           y3="-0.00274"
                           yFract="-0.00032464"
                           z3="8.44573"
                           zFract="0.38009586"/>
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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="0.25424408"
                           y3="2.13562"
                           yFract="0.25303555"
                           z3="4.22138"
                           zFract="0.1899811"/>
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                           xFract="0.25261374"
                           y3="2.13856"
                           yFract="0.25338389"
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                           zFract="0.38037039"/>
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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="0.50045024"
                           y3="2.16407"
                           yFract="0.2564064"
                           z3="6.2196"
                           zFract="0.27990999"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           xFract="0.74762441"
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                           xFract="0.0000"
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                           xFract="0.0002346"
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                           yFract="0.7494218"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25198341"
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                           yFract="0.50091706"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00086848"
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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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.10">
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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="0.49983531"
                           y3="4.21816"
                           yFract="0.49978199"
                           z3="9.58666"
                           zFract="0.43144284"/>
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                           xFract="0.24970616"
                           y3="6.31172"
                           yFract="0.74783412"
                           z3="6.36332"
                           zFract="0.28637804"/>
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                           xFract="0.74958057"
                           y3="2.11241"
                           yFract="0.25028555"
                           z3="6.3447"
                           zFract="0.28554005"/>
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                           x3="4.21961"
                           xFract="0.49995379"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="4.20556"
                           zFract="0.18926913"/>
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                           x3="0.00811"
                           xFract="0.0009609"
                           y3="4.22152"
                           yFract="0.50018009"
                           z3="6.31862"
                           zFract="0.28436634"/>
                     <atom elementType="Ni"
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                           xFract="0.49966114"
                           y3="4.21893"
                           yFract="0.49987322"
                           z3="6.18862"
                           zFract="0.27851575"/>
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                           x3="4.22273"
                           xFract="0.50032346"
                           y3="2.10758"
                           yFract="0.24971327"
                           z3="4.19509"
                           zFract="0.18879793"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01419"
                           xFract="-0.00168128"
                           y3="-0.00011"
                           yFract="-0.00001303"
                           z3="6.37131"
                           zFract="0.28673762"/>
                     <atom elementType="Ni"
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                           x3="6.33368"
                           xFract="0.75043602"
                           y3="0.00877"
                           yFract="0.0010391"
                           z3="4.20125"
                           zFract="0.18907516"/>
                     <atom elementType="Ni"
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                           x3="2.10062"
                           xFract="0.24888863"
                           y3="4.21837"
                           yFract="0.49980687"
                           z3="4.18556"
                           zFract="0.18836904"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.3322"
                           xFract="0.75026066"
                           y3="6.33173"
                           yFract="0.75020498"
                           z3="6.36043"
                           zFract="0.28624797"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2501327"
                           y3="2.12791"
                           yFract="0.25212204"
                           z3="6.32683"
                           zFract="0.28473582"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7512263"
                           y3="4.21872"
                           yFract="0.49984834"
                           z3="4.21906"
                           zFract="0.18987669"/>
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                           id="a22"
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                           xFract="0.50001303"
                           y3="2.00279"
                           yFract="0.23729739"
                           z3="8.52255"
                           zFract="0.38355311"/>
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                           id="a23"
                           x3="4.21692"
                           xFract="0.49963507"
                           y3="6.43724"
                           yFract="0.76270616"
                           z3="8.51352"
                           zFract="0.38314671"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00038507"
                           y3="6.35684"
                           yFract="0.75318009"
                           z3="8.52209"
                           zFract="0.3835324"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0003"
                           xFract="0.00003555"
                           y3="2.08497"
                           yFract="0.24703436"
                           z3="8.55721"
                           zFract="0.38511296"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00152"
                           xFract="0.00018009"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="4.22336"
                           zFract="0.19007021"/>
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                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.47742"
                           xFract="0.76746682"
                           y3="4.21295"
                           yFract="0.49916469"
                           z3="8.37112"
                           zFract="0.37673807"/>
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                           xFract="0.24580687"
                           y3="0.00463"
                           yFract="0.00054858"
                           z3="8.47477"
                           zFract="0.38140279"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a40 a42" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.21863"
                           xFract="0.49983768"
                           y3="4.21817"
                           yFract="0.49978318"
                           z3="9.59323"
                           zFract="0.43173852"/>
                     <atom elementType="Ni"
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                           x3="2.10751"
                           xFract="0.24970498"
                           y3="6.31313"
                           yFract="0.74800118"
                           z3="6.36169"
                           zFract="0.28630468"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32673"
                           xFract="0.74961256"
                           y3="2.1118"
                           yFract="0.25021327"
                           z3="6.34417"
                           zFract="0.2855162"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21967"
                           xFract="0.4999609"
                           y3="6.33164"
                           yFract="0.75019431"
                           z3="4.20662"
                           zFract="0.18931683"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00759"
                           xFract="0.00089929"
                           y3="4.22164"
                           yFract="0.50019431"
                           z3="6.32035"
                           zFract="0.28444419"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21708"
                           xFract="0.49965403"
                           y3="4.21875"
                           yFract="0.4998519"
                           z3="6.19111"
                           zFract="0.27862781"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2226"
                           xFract="0.50030806"
                           y3="2.1082"
                           yFract="0.24978673"
                           z3="4.19623"
                           zFract="0.18884923"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01336"
                           xFract="-0.00158294"
                           y3="-0.00021"
                           yFract="-0.00002488"
                           z3="6.36894"
                           zFract="0.28663096"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33372"
                           xFract="0.75044076"
                           y3="0.00828"
                           yFract="0.00098104"
                           z3="4.20264"
                           zFract="0.18913771"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10163"
                           xFract="0.24900829"
                           y3="4.21867"
                           yFract="0.49984242"
                           z3="4.18663"
                           zFract="0.18841719"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33214"
                           xFract="0.75025355"
                           y3="6.33213"
                           yFract="0.75025237"
                           z3="6.35878"
                           zFract="0.28617372"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11107"
                           xFract="0.25012678"
                           y3="2.12664"
                           yFract="0.25197156"
                           z3="6.32677"
                           zFract="0.28473312"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33914"
                           xFract="0.75108294"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="4.21869"
                           zFract="0.18986004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22014"
                           xFract="0.50001659"
                           y3="2.00574"
                           yFract="0.23764692"
                           z3="8.5198"
                           zFract="0.38342934"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21709"
                           xFract="0.49965521"
                           y3="6.43424"
                           yFract="0.76235071"
                           z3="8.51117"
                           zFract="0.38304095"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00307"
                           xFract="0.00036374"
                           y3="6.35466"
                           yFract="0.7529218"
                           z3="8.51922"
                           zFract="0.38340324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00028"
                           xFract="0.00003318"
                           y3="2.08699"
                           yFract="0.2472737"
                           z3="8.55284"
                           zFract="0.38491629"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00149"
                           xFract="0.00017654"
                           y3="6.32808"
                           yFract="0.74977251"
                           z3="4.22217"
                           zFract="0.19001665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.47256"
                           xFract="0.766891"
                           y3="4.21318"
                           yFract="0.49919194"
                           z3="8.37378"
                           zFract="0.37685779"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07739"
                           xFract="0.24613626"
                           y3="0.00454"
                           yFract="0.00053791"
                           z3="8.4733"
                           zFract="0.38133663"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36276"
                           xFract="0.75388152"
                           y3="0.00668"
                           yFract="0.00079147"
                           z3="8.47115"
                           zFract="0.38123987"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23203"
                           xFract="0.50142536"
                           y3="0.00292"
                           yFract="0.00034597"
                           z3="6.32904"
                           zFract="0.28483528"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10533"
                           xFract="0.24944668"
                           y3="-0.01181"
                           yFract="-0.00139929"
                           z3="4.21593"
                           zFract="0.18973582"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00989"
                           xFract="-0.0011718"
                           y3="2.10778"
                           yFract="0.24973697"
                           z3="4.21206"
                           zFract="0.18956166"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.96577"
                           xFract="0.23291114"
                           y3="4.21491"
                           yFract="0.49939692"
                           z3="8.39798"
                           zFract="0.37794689"/>
                     <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="-0.00708"
                           xFract="-0.00083886"
                           y3="2.1225"
                           yFract="0.25148104"
                           z3="6.22399"
                           zFract="0.28010756"/>
                     <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="2.08571"
                           xFract="0.24712204"
                           y3="0.00587"
                           yFract="0.0006955"
                           z3="6.32133"
                           zFract="0.2844883"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.0379"
                           xFract="-0.00449052"
                           y3="-0.03383"
                           yFract="-0.00400829"
                           z3="4.20815"
                           zFract="0.18938569"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00101185"
                           y3="-0.00432"
                           yFract="-0.00051185"
                           z3="8.45487"
                           zFract="0.3805072"/>
                     <atom elementType="O"
                           id="a49"
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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="2.15351"
                           xFract="0.25515521"
                           y3="2.14035"
                           yFract="0.25359597"
                           z3="4.21636"
                           zFract="0.18975518"/>
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                           x3="2.13908"
                           xFract="0.2534455"
                           y3="2.13424"
                           yFract="0.25287204"
                           z3="8.45544"
                           zFract="0.38053285"/>
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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="4.22419"
                           xFract="0.50049645"
                           y3="2.17115"
                           yFract="0.25724526"
                           z3="6.19343"
                           zFract="0.27873222"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a67" 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"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.21851"
                           xFract="0.49982346"
                           y3="4.21784"
                           yFract="0.49974408"
                           z3="9.62877"
                           zFract="0.43333798"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10956"
                           xFract="0.24994787"
                           y3="6.31228"
                           yFract="0.74790047"
                           z3="6.36534"
                           zFract="0.28646895"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32388"
                           xFract="0.74927488"
                           y3="2.11244"
                           yFract="0.2502891"
                           z3="6.34543"
                           zFract="0.28557291"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22088"
                           xFract="0.50010427"
                           y3="6.3311"
                           yFract="0.75013033"
                           z3="4.20183"
                           zFract="0.18910126"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00805"
                           xFract="0.00095379"
                           y3="4.22123"
                           yFract="0.50014573"
                           z3="6.31433"
                           zFract="0.28417327"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2166"
                           xFract="0.49959716"
                           y3="4.21715"
                           yFract="0.49966232"
                           z3="6.18745"
                           zFract="0.2784631"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22267"
                           xFract="0.50031635"
                           y3="2.10774"
                           yFract="0.24973223"
                           z3="4.18786"
                           zFract="0.18847255"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01407"
                           xFract="-0.00166706"
                           y3="0.00054"
                           yFract="0.00006398"
                           z3="6.36931"
                           zFract="0.28664761"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33319"
                           xFract="0.75037796"
                           y3="0.00856"
                           yFract="0.00101422"
                           z3="4.20113"
                           zFract="0.18906976"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10202"
                           xFract="0.2490545"
                           y3="4.21934"
                           yFract="0.4999218"
                           z3="4.18346"
                           zFract="0.18827453"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32955"
                           xFract="0.74994668"
                           y3="6.33237"
                           yFract="0.75028081"
                           z3="6.36072"
                           zFract="0.28626103"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="2.12834"
                           yFract="0.25217299"
                           z3="6.32609"
                           zFract="0.28470252"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33868"
                           xFract="0.75102844"
                           y3="4.21927"
                           yFract="0.49991351"
                           z3="4.21615"
                           zFract="0.18974572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22026"
                           xFract="0.50003081"
                           y3="2.0115"
                           yFract="0.23832938"
                           z3="8.5290"
                           zFract="0.38384338"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21705"
                           xFract="0.49965047"
                           y3="6.42813"
                           yFract="0.76162678"
                           z3="8.51864"
                           zFract="0.38337714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00308"
                           xFract="0.00036493"
                           y3="6.35792"
                           yFract="0.75330806"
                           z3="8.52935"
                           zFract="0.38385914"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00033"
                           xFract="0.0000391"
                           y3="2.08366"
                           yFract="0.24687915"
                           z3="8.56486"
                           zFract="0.38545725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00124"
                           xFract="0.00014692"
                           y3="6.32923"
                           yFract="0.74990877"
                           z3="4.21399"
                           zFract="0.18964851"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.46486"
                           xFract="0.76597867"
                           y3="4.2122"
                           yFract="0.49907583"
                           z3="8.36695"
                           zFract="0.37655041"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07299"
                           xFract="0.24561493"
                           y3="0.00556"
                           yFract="0.00065877"
                           z3="8.47463"
                           zFract="0.38139649"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36689"
                           xFract="0.75437085"
                           y3="0.00755"
                           yFract="0.00089455"
                           z3="8.4725"
                           zFract="0.38130063"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23338"
                           xFract="0.50158531"
                           y3="0.00438"
                           yFract="0.00051896"
                           z3="6.32767"
                           zFract="0.28477363"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10467"
                           xFract="0.24936848"
                           y3="-0.01376"
                           yFract="-0.00163033"
                           z3="4.21624"
                           zFract="0.18974977"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01137"
                           xFract="-0.00134716"
                           y3="2.10632"
                           yFract="0.24956398"
                           z3="4.20664"
                           zFract="0.18931773"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="1.97284"
                           xFract="0.23374882"
                           y3="4.21408"
                           yFract="0.49929858"
                           z3="8.39571"
                           zFract="0.37784473"/>
                     <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="-0.00589"
                           xFract="-0.00069787"
                           y3="2.12463"
                           yFract="0.25173341"
                           z3="6.21856"
                           zFract="0.27986319"/>
                     <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="2.08788"
                           xFract="0.24737915"
                           y3="0.00734"
                           yFract="0.00086967"
                           z3="6.32352"
                           zFract="0.28458686"/>
                     <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="-0.03781"
                           xFract="-0.00447986"
                           y3="-0.04132"
                           yFract="-0.00489573"
                           z3="4.20619"
                           zFract="0.18929748"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00106754"
                           y3="-0.00532"
                           yFract="-0.00063033"
                           z3="8.4610"
                           zFract="0.38078308"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25517417"
                           y3="2.14018"
                           yFract="0.25357583"
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                           xFract="0.25371564"
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                           yFract="0.25237915"
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                           zFract="0.38059046"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.2572737"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                           yFract="0.50095972"
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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.15">
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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="0.49984834"
                           y3="4.21769"
                           yFract="0.4997263"
                           z3="9.64414"
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                           y3="6.31389"
                           yFract="0.74809123"
                           z3="6.36637"
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                           xFract="0.74899763"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="6.3460"
                           zFract="0.28559856"/>
                     <atom elementType="Ni"
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                           xFract="0.50026066"
                           y3="6.32872"
                           yFract="0.74984834"
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                           y3="4.22122"
                           yFract="0.50014455"
                           z3="6.3114"
                           zFract="0.2840414"/>
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                           xFract="0.49950355"
                           y3="4.21515"
                           yFract="0.49942536"
                           z3="6.18519"
                           zFract="0.27836139"/>
                     <atom elementType="Ni"
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                           xFract="0.50029976"
                           y3="2.10839"
                           yFract="0.24980924"
                           z3="4.18152"
                           zFract="0.18818722"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01339"
                           xFract="-0.00158649"
                           y3="0.00103"
                           yFract="0.00012204"
                           z3="6.36604"
                           zFract="0.28650045"/>
                     <atom elementType="Ni"
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                           xFract="0.75031754"
                           y3="0.00795"
                           yFract="0.00094194"
                           z3="4.20209"
                           zFract="0.18911296"/>
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                           xFract="0.2493282"
                           y3="4.22076"
                           yFract="0.50009005"
                           z3="4.18175"
                           zFract="0.18819757"/>
                     <atom elementType="Ni"
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                           x3="6.32667"
                           xFract="0.74960545"
                           y3="6.33351"
                           yFract="0.75041588"
                           z3="6.3598"
                           zFract="0.28621962"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11286"
                           xFract="0.25033886"
                           y3="2.1278"
                           yFract="0.252109"
                           z3="6.32514"
                           zFract="0.28465977"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a17"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75071682"
                           y3="4.22004"
                           yFract="0.50000474"
                           z3="4.21282"
                           zFract="0.18959586"/>
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                           xFract="0.5000545"
                           y3="2.02061"
                           yFract="0.23940877"
                           z3="8.53478"
                           zFract="0.38410351"/>
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                           id="a23"
                           x3="4.21731"
                           xFract="0.49968128"
                           y3="6.41857"
                           yFract="0.76049408"
                           z3="8.52332"
                           zFract="0.38358776"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0028"
                           xFract="0.00033175"
                           y3="6.35726"
                           yFract="0.75322986"
                           z3="8.53596"
                           zFract="0.38415662"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="0.00038"
                           xFract="0.00004502"
                           y3="2.08394"
                           yFract="0.24691232"
                           z3="8.57118"
                           zFract="0.38574167"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00095"
                           xFract="0.00011256"
                           y3="6.33113"
                           yFract="0.75013389"
                           z3="4.20303"
                           zFract="0.18915527"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.76433294"
                           y3="4.21145"
                           yFract="0.49898697"
                           z3="8.36367"
                           zFract="0.37640279"/>
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                           xFract="0.24566706"
                           y3="0.00653"
                           yFract="0.0007737"
                           z3="8.47383"
                           zFract="0.38136049"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75426066"
                           y3="0.0080"
                           yFract="0.00094787"
                           z3="8.47227"
                           zFract="0.38129028"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" 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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.21952"
                           xFract="0.49994313"
                           y3="4.21718"
                           yFract="0.49966588"
                           z3="9.70477"
                           zFract="0.43675833"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11729"
                           xFract="0.25086374"
                           y3="6.31974"
                           yFract="0.74878436"
                           z3="6.36796"
                           zFract="0.28658686"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31615"
                           xFract="0.748359"
                           y3="2.1090"
                           yFract="0.24988152"
                           z3="6.34728"
                           zFract="0.28565617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22533"
                           xFract="0.50063152"
                           y3="6.32315"
                           yFract="0.74918839"
                           z3="4.19687"
                           zFract="0.18887804"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="4.22222"
                           yFract="0.50026303"
                           z3="6.3061"
                           zFract="0.28380288"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21289"
                           xFract="0.49915758"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="6.17628"
                           zFract="0.2779604"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22179"
                           xFract="0.50021209"
                           y3="2.1097"
                           yFract="0.24996445"
                           z3="4.16763"
                           zFract="0.18756211"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01091"
                           xFract="-0.00129265"
                           y3="0.00174"
                           yFract="0.00020616"
                           z3="6.35761"
                           zFract="0.28612106"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33039"
                           xFract="0.75004621"
                           y3="0.00549"
                           yFract="0.00065047"
                           z3="4.20649"
                           zFract="0.18931098"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11062"
                           xFract="0.25007346"
                           y3="4.22517"
                           yFract="0.50061256"
                           z3="4.17773"
                           zFract="0.18801665"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.31897"
                           xFract="0.74869313"
                           y3="6.33772"
                           yFract="0.75091469"
                           z3="6.35578"
                           zFract="0.2860387"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11437"
                           xFract="0.25051777"
                           y3="2.12474"
                           yFract="0.25174645"
                           z3="6.32229"
                           zFract="0.2845315"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32885"
                           xFract="0.74986374"
                           y3="4.22249"
                           yFract="0.50029502"
                           z3="4.20401"
                           zFract="0.18919937"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2209"
                           xFract="0.50010664"
                           y3="2.04345"
                           yFract="0.24211493"
                           z3="8.55073"
                           zFract="0.38482133"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21826"
                           xFract="0.49979384"
                           y3="6.39458"
                           yFract="0.75765166"
                           z3="8.53623"
                           zFract="0.38416877"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00178"
                           xFract="0.0002109"
                           y3="6.35273"
                           yFract="0.75269313"
                           z3="8.55407"
                           zFract="0.38497165"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00068"
                           xFract="0.00008057"
                           y3="2.08729"
                           yFract="0.24730924"
                           z3="8.58739"
                           zFract="0.3864712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00026"
                           xFract="0.00003081"
                           y3="6.33539"
                           yFract="0.75063863"
                           z3="4.17375"
                           zFract="0.18783753"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.4144"
                           xFract="0.7600"
                           y3="4.20957"
                           yFract="0.49876422"
                           z3="8.35616"
                           zFract="0.37606481"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07783"
                           xFract="0.24618839"
                           y3="0.00938"
                           yFract="0.00111137"
                           z3="8.47134"
                           zFract="0.38124842"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36057"
                           xFract="0.75362204"
                           y3="0.0088"
                           yFract="0.00104265"
                           z3="8.47169"
                           zFract="0.38126418"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23456"
                           xFract="0.50172512"
                           y3="0.01137"
                           yFract="0.00134716"
                           z3="6.33462"
                           zFract="0.28508641"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10206"
                           xFract="0.24905924"
                           y3="-0.02083"
                           yFract="-0.00246801"
                           z3="4.22421"
                           zFract="0.19010846"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01493"
                           xFract="-0.00176896"
                           y3="2.09891"
                           yFract="0.24868602"
                           z3="4.18948"
                           zFract="0.18854545"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02068"
                           xFract="0.23941706"
                           y3="4.2119"
                           yFract="0.49904028"
                           z3="8.39847"
                           zFract="0.37796895"/>
                     <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="-0.00062"
                           xFract="-0.00007346"
                           y3="2.12773"
                           yFract="0.25210071"
                           z3="6.22154"
                           zFract="0.2799973"/>
                     <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="2.09935"
                           xFract="0.24873815"
                           y3="0.0103"
                           yFract="0.00122038"
                           z3="6.32935"
                           zFract="0.28484923"/>
                     <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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                           x3="-0.02728"
                           xFract="-0.00323223"
                           y3="-0.06413"
                           yFract="-0.00759834"
                           z3="4.20066"
                           zFract="0.1890486"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00721"
                           xFract="-0.00085427"
                           y3="-0.0094"
                           yFract="-0.00111374"
                           z3="8.48391"
                           zFract="0.38181413"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.13945"
                           xFract="0.25348934"
                           y3="2.1305"
                           yFract="0.25242891"
                           z3="4.19715"
                           zFract="0.18889064"/>
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                           x3="2.14389"
                           xFract="0.2540154"
                           y3="2.11446"
                           yFract="0.25052844"
                           z3="8.45963"
                           zFract="0.38072142"/>
                     <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"
                           id="a53"
                           x3="4.21636"
                           xFract="0.49956872"
                           y3="2.16222"
                           yFract="0.2561872"
                           z3="6.20229"
                           zFract="0.27913096"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a55"
                           x3="6.36151"
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                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a67" 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.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="4.2171"
                           yFract="0.4996564"
                           z3="9.72822"
                           zFract="0.43781368"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11785"
                           xFract="0.25093009"
                           y3="6.32314"
                           yFract="0.7491872"
                           z3="6.36644"
                           zFract="0.28651845"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31671"
                           xFract="0.74842536"
                           y3="2.10662"
                           yFract="0.24959953"
                           z3="6.34708"
                           zFract="0.28564716"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22541"
                           xFract="0.500641"
                           y3="6.32385"
                           yFract="0.74927133"
                           z3="4.20175"
                           zFract="0.18909766"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00542"
                           xFract="0.00064218"
                           y3="4.22434"
                           yFract="0.50051422"
                           z3="6.3092"
                           zFract="0.28394239"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21089"
                           xFract="0.49892062"
                           y3="4.20705"
                           yFract="0.49846564"
                           z3="6.17006"
                           zFract="0.27768047"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22093"
                           xFract="0.50011019"
                           y3="2.10893"
                           yFract="0.24987322"
                           z3="4.17048"
                           zFract="0.18769037"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0096"
                           xFract="-0.00113744"
                           y3="0.0007"
                           yFract="0.00008294"
                           z3="6.35739"
                           zFract="0.28611116"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32839"
                           xFract="0.74980924"
                           y3="0.00364"
                           yFract="0.00043128"
                           z3="4.2100"
                           zFract="0.18946895"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11162"
                           xFract="0.25019194"
                           y3="4.22678"
                           yFract="0.50080332"
                           z3="4.17798"
                           zFract="0.1880279"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.31797"
                           xFract="0.74857464"
                           y3="6.34014"
                           yFract="0.75120142"
                           z3="6.3526"
                           zFract="0.28589559"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11328"
                           xFract="0.25038863"
                           y3="2.1217"
                           yFract="0.25138626"
                           z3="6.32129"
                           zFract="0.2844865"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32761"
                           xFract="0.74971682"
                           y3="4.22349"
                           yFract="0.50041351"
                           z3="4.20274"
                           zFract="0.18914221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2208"
                           xFract="0.50009479"
                           y3="2.04503"
                           yFract="0.24230213"
                           z3="8.55498"
                           zFract="0.3850126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21884"
                           xFract="0.49986256"
                           y3="6.39295"
                           yFract="0.75745853"
                           z3="8.53957"
                           zFract="0.38431908"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00119"
                           xFract="0.000141"
                           y3="6.34753"
                           yFract="0.75207701"
                           z3="8.55853"
                           zFract="0.38517237"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00105"
                           xFract="0.00012441"
                           y3="2.09206"
                           yFract="0.24787441"
                           z3="8.58959"
                           zFract="0.38657021"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00032"
                           xFract="0.00003791"
                           y3="6.33465"
                           yFract="0.75055095"
                           z3="4.16874"
                           zFract="0.18761206"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.40883"
                           xFract="0.75934005"
                           y3="4.20943"
                           yFract="0.49874763"
                           z3="8.35675"
                           zFract="0.37609136"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08362"
                           xFract="0.24687441"
                           y3="0.01027"
                           yFract="0.00121682"
                           z3="8.47056"
                           zFract="0.38121332"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35528"
                           xFract="0.75299526"
                           y3="0.00823"
                           yFract="0.00097512"
                           z3="8.47185"
                           zFract="0.38127138"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2337"
                           xFract="0.50162322"
                           y3="0.01375"
                           yFract="0.00162915"
                           z3="6.34036"
                           zFract="0.28534473"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10265"
                           xFract="0.24912915"
                           y3="-0.02224"
                           yFract="-0.00263507"
                           z3="4.22752"
                           zFract="0.19025743"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01488"
                           xFract="-0.00176303"
                           y3="2.09844"
                           yFract="0.24863033"
                           z3="4.1912"
                           zFract="0.18862286"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.02603"
                           xFract="0.24005095"
                           y3="4.21159"
                           yFract="0.49900355"
                           z3="8.40062"
                           zFract="0.37806571"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0006"
                           xFract="-0.00007109"
                           y3="2.1266"
                           yFract="0.25196682"
                           z3="6.22201"
                           zFract="0.28001845"/>
                     <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="2.10005"
                           xFract="0.24882109"
                           y3="0.00976"
                           yFract="0.0011564"
                           z3="6.32844"
                           zFract="0.28480828"/>
                     <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="-0.02504"
                           xFract="-0.00296682"
                           y3="-0.06801"
                           yFract="-0.00805806"
                           z3="4.19918"
                           zFract="0.188982"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00645"
                           xFract="-0.00076422"
                           y3="-0.01095"
                           yFract="-0.00129739"
                           z3="8.48764"
                           zFract="0.381982"/>
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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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                           x3="2.13399"
                           xFract="0.25284242"
                           y3="2.12843"
                           yFract="0.25218365"
                           z3="4.19448"
                           zFract="0.18877048"/>
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                           xFract="0.25404384"
                           y3="2.11505"
                           yFract="0.25059834"
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                           zFract="0.38078713"/>
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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="0.49941351"
                           y3="2.16126"
                           yFract="0.25607346"
                           z3="6.20634"
                           zFract="0.27931323"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           xFract="0.00117417"
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                           yFract="0.74881991"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.2511173"
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                           yFract="0.49999526"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00063981"
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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.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.5003519"
                           y3="4.21697"
                           yFract="0.499641"
                           z3="9.78143"
                           zFract="0.44020837"/>
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                           xFract="0.25104502"
                           y3="6.33183"
                           yFract="0.75021682"
                           z3="6.36213"
                           zFract="0.28632448"/>
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                           x3="6.3188"
                           xFract="0.74867299"
                           y3="2.10042"
                           yFract="0.24886493"
                           z3="6.3464"
                           zFract="0.28561656"/>
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                           x3="4.2254"
                           xFract="0.50063981"
                           y3="6.32643"
                           yFract="0.74957701"
                           z3="4.21535"
                           zFract="0.18970972"/>
                     <atom elementType="Ni"
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                           x3="0.00342"
                           xFract="0.00040521"
                           y3="4.23011"
                           yFract="0.50119787"
                           z3="6.31817"
                           zFract="0.28434608"/>
                     <atom elementType="Ni"
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                           x3="4.20565"
                           xFract="0.49829976"
                           y3="4.20165"
                           yFract="0.49782583"
                           z3="6.15388"
                           zFract="0.2769523"/>
                     <atom elementType="Ni"
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                           x3="4.21861"
                           xFract="0.49983531"
                           y3="2.10663"
                           yFract="0.24960071"
                           z3="4.17971"
                           zFract="0.18810576"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00628"
                           xFract="-0.00074408"
                           y3="-0.00227"
                           yFract="-0.00026896"
                           z3="6.35781"
                           zFract="0.28613006"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32309"
                           xFract="0.74918128"
                           y3="-0.00122"
                           yFract="-0.00014455"
                           z3="4.21911"
                           zFract="0.18987894"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11367"
                           xFract="0.25043483"
                           y3="4.23071"
                           yFract="0.50126896"
                           z3="4.17908"
                           zFract="0.18807741"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.31608"
                           xFract="0.74835071"
                           y3="6.34631"
                           yFract="0.75193246"
                           z3="6.34432"
                           zFract="0.28552295"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1101"
                           xFract="0.25001185"
                           y3="2.11374"
                           yFract="0.25044313"
                           z3="6.31884"
                           zFract="0.28437624"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7494064"
                           y3="4.22595"
                           yFract="0.50070498"
                           z3="4.20018"
                           zFract="0.189027"/>
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                           id="a22"
                           x3="4.22049"
                           xFract="0.50005806"
                           y3="2.04711"
                           yFract="0.24254858"
                           z3="8.5652"
                           zFract="0.38547255"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22032"
                           xFract="0.50003791"
                           y3="6.39085"
                           yFract="0.75720972"
                           z3="8.54759"
                           zFract="0.38468002"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="-0.00033"
                           xFract="-0.0000391"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="8.56913"
                           zFract="0.38564941"/>
                     <atom elementType="Cu"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00203"
                           xFract="0.00024052"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="8.59413"
                           zFract="0.38677453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00058"
                           xFract="0.00006872"
                           y3="6.33217"
                           yFract="0.75025711"
                           z3="4.15793"
                           zFract="0.18712556"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75795972"
                           y3="4.20925"
                           yFract="0.4987263"
                           z3="8.35908"
                           zFract="0.37619622"/>
                     <atom elementType="Zn"
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                           xFract="0.2486955"
                           y3="0.0124"
                           yFract="0.00146919"
                           z3="8.4687"
                           zFract="0.38112961"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.22465"
                           xFract="0.50055095"
                           y3="4.21686"
                           yFract="0.49962796"
                           z3="9.8277"
                           zFract="0.44229073"/>
                     <atom elementType="Ni"
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                           x3="2.11713"
                           xFract="0.25084479"
                           y3="6.33348"
                           yFract="0.75041232"
                           z3="6.36034"
                           zFract="0.28624392"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32155"
                           xFract="0.74899882"
                           y3="2.09929"
                           yFract="0.24873104"
                           z3="6.34543"
                           zFract="0.28557291"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22657"
                           xFract="0.50077844"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00305"
                           xFract="0.00036137"
                           y3="4.23411"
                           yFract="0.5016718"
                           z3="6.32226"
                           zFract="0.28453015"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20346"
                           xFract="0.49804028"
                           y3="4.19995"
                           yFract="0.49762441"
                           z3="6.15209"
                           zFract="0.27687174"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21748"
                           xFract="0.49970142"
                           y3="2.10398"
                           yFract="0.24928673"
                           z3="4.18577"
                           zFract="0.18837849"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00589"
                           xFract="-0.00069787"
                           y3="-0.00485"
                           yFract="-0.00057464"
                           z3="6.36229"
                           zFract="0.28633168"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32184"
                           xFract="0.74903318"
                           y3="-0.00275"
                           yFract="-0.00032583"
                           z3="4.22105"
                           zFract="0.18996625"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11206"
                           xFract="0.25024408"
                           y3="4.23127"
                           yFract="0.50133531"
                           z3="4.18024"
                           zFract="0.18812961"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.31819"
                           xFract="0.74860071"
                           y3="6.34726"
                           yFract="0.75204502"
                           z3="6.34083"
                           zFract="0.28536589"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10689"
                           xFract="0.24963152"
                           y3="2.11171"
                           yFract="0.25020261"
                           z3="6.31865"
                           zFract="0.28436769"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.32689"
                           xFract="0.74963152"
                           y3="4.22611"
                           yFract="0.50072393"
                           z3="4.20101"
                           zFract="0.18906436"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22019"
                           xFract="0.50002251"
                           y3="2.04716"
                           yFract="0.2425545"
                           z3="8.57035"
                           zFract="0.38570432"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22073"
                           xFract="0.50008649"
                           y3="6.39055"
                           yFract="0.75717417"
                           z3="8.55129"
                           zFract="0.38484653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00076"
                           xFract="-0.00009005"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="8.57282"
                           zFract="0.38581548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00238"
                           xFract="0.00028199"
                           y3="2.10978"
                           yFract="0.24997393"
                           z3="8.59427"
                           zFract="0.38678083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00115"
                           xFract="0.00013626"
                           y3="6.33058"
                           yFract="0.75006872"
                           z3="4.15764"
                           zFract="0.18711251"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39409"
                           xFract="0.7575936"
                           y3="4.20962"
                           yFract="0.49877014"
                           z3="8.36232"
                           zFract="0.37634203"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10307"
                           xFract="0.24917891"
                           y3="0.01258"
                           yFract="0.00149052"
                           z3="8.46935"
                           zFract="0.38115887"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33919"
                           xFract="0.75108886"
                           y3="0.00556"
                           yFract="0.00065877"
                           z3="8.47313"
                           zFract="0.38132898"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23032"
                           xFract="0.50122275"
                           y3="0.02255"
                           yFract="0.0026718"
                           z3="6.36133"
                           zFract="0.28628848"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10505"
                           xFract="0.24941351"
                           y3="-0.02575"
                           yFract="-0.00305095"
                           z3="4.2372"
                           zFract="0.19069307"/>
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                           id="a40"
                           x3="-0.01353"
                           xFract="-0.00160308"
                           y3="2.09843"
                           yFract="0.24862915"
                           z3="4.20155"
                           zFract="0.18908866"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.03957"
                           xFract="0.24165521"
                           y3="4.21117"
                           yFract="0.49895379"
                           z3="8.41008"
                           zFract="0.37849145"/>
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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="-0.00186"
                           xFract="-0.00022038"
                           y3="2.12161"
                           yFract="0.25137559"
                           z3="6.22429"
                           zFract="0.28012106"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09987"
                           xFract="0.24879976"
                           y3="0.00701"
                           yFract="0.00083057"
                           z3="6.3245"
                           zFract="0.28463096"/>
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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="-0.00227014"
                           y3="-0.07925"
                           yFract="-0.00938981"
                           z3="4.19418"
                           zFract="0.18875698"/>
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                           xFract="-0.00047986"
                           y3="-0.01719"
                           yFract="-0.00203673"
                           z3="8.49765"
                           zFract="0.38243249"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25064929"
                           y3="2.12336"
                           yFract="0.25158294"
                           z3="4.1891"
                           zFract="0.18852835"/>
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                           xFract="0.25404502"
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                           yFract="0.25129621"
                           z3="8.46709"
                           zFract="0.38105716"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49896327"
                           y3="2.15829"
                           yFract="0.25572156"
                           z3="6.2203"
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a71" order="S"/>
                     <bond atomRefs2="a41 a65" 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.22965"
                           xFract="0.50114336"
                           y3="4.21752"
                           yFract="0.49970616"
                           z3="9.90294"
                           zFract="0.44567687"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10931"
                           xFract="0.24991825"
                           y3="6.32939"
                           yFract="0.74992773"
                           z3="6.35814"
                           zFract="0.28614491"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33004"
                           xFract="0.75000474"
                           y3="2.10261"
                           yFract="0.24912441"
                           z3="6.34222"
                           zFract="0.28542844"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22973"
                           xFract="0.50115284"
                           y3="6.33954"
                           yFract="0.75113033"
                           z3="4.22224"
                           zFract="0.1900198"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00362"
                           xFract="0.00042891"
                           y3="4.24351"
                           yFract="0.50278555"
                           z3="6.32825"
                           zFract="0.28479973"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2007"
                           xFract="0.49771327"
                           y3="4.19942"
                           yFract="0.49756161"
                           z3="6.16502"
                           zFract="0.27745365"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21564"
                           xFract="0.49948341"
                           y3="2.09669"
                           yFract="0.24842299"
                           z3="4.19816"
                           zFract="0.18893609"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00827"
                           xFract="-0.00097986"
                           y3="-0.01222"
                           yFract="-0.00144787"
                           z3="6.37962"
                           zFract="0.28711161"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32444"
                           xFract="0.74934123"
                           y3="-0.00273"
                           yFract="-0.00032346"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10395"
                           xFract="0.24928318"
                           y3="4.22891"
                           yFract="0.50105569"
                           z3="4.18351"
                           zFract="0.18827678"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32874"
                           xFract="0.74985071"
                           y3="6.34319"
                           yFract="0.7515628"
                           z3="6.33603"
                           zFract="0.28514986"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09723"
                           xFract="0.24848697"
                           y3="2.11338"
                           yFract="0.25040047"
                           z3="6.3217"
                           zFract="0.28450495"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33695"
                           xFract="0.75082346"
                           y3="4.22349"
                           yFract="0.50041351"
                           z3="4.2071"
                           zFract="0.18933843"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21944"
                           xFract="0.49993365"
                           y3="2.04794"
                           yFract="0.24264692"
                           z3="8.58137"
                           zFract="0.38620027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22057"
                           xFract="0.50006754"
                           y3="6.38854"
                           yFract="0.75693602"
                           z3="8.55826"
                           zFract="0.38516022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00068"
                           xFract="-0.00008057"
                           y3="6.32732"
                           yFract="0.74968246"
                           z3="8.57654"
                           zFract="0.3859829"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00249"
                           xFract="0.00029502"
                           y3="2.11533"
                           yFract="0.25063152"
                           z3="8.58971"
                           zFract="0.38657561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00351"
                           xFract="0.00041588"
                           y3="6.32859"
                           yFract="0.74983294"
                           z3="4.16606"
                           zFract="0.18749145"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39159"
                           xFract="0.75729739"
                           y3="4.21131"
                           yFract="0.49897038"
                           z3="8.37339"
                           zFract="0.37684023"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10071"
                           xFract="0.24889929"
                           y3="0.0106"
                           yFract="0.00125592"
                           z3="8.47418"
                           zFract="0.38137624"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34711"
                           xFract="0.75202725"
                           y3="0.00349"
                           yFract="0.00041351"
                           z3="8.4750"
                           zFract="0.38141314"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22959"
                           xFract="0.50113626"
                           y3="0.0267"
                           yFract="0.00316351"
                           z3="6.36667"
                           zFract="0.2865288"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10444"
                           xFract="0.24934123"
                           y3="-0.02254"
                           yFract="-0.00267062"
                           z3="4.23188"
                           zFract="0.19045365"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01015"
                           xFract="-0.00120261"
                           y3="2.10151"
                           yFract="0.24899408"
                           z3="4.21107"
                           zFract="0.1895171"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.03902"
                           xFract="0.24159005"
                           y3="4.21333"
                           yFract="0.49920972"
                           z3="8.42067"
                           zFract="0.37896805"/>
                     <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="-0.00516"
                           xFract="-0.00061137"
                           y3="2.11901"
                           yFract="0.25106754"
                           z3="6.2302"
                           zFract="0.28038704"/>
                     <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="2.09341"
                           xFract="0.24803436"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="6.32456"
                           zFract="0.28463366"/>
                     <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="-0.02307"
                           xFract="-0.00273341"
                           y3="-0.0779"
                           yFract="-0.00922986"
                           z3="4.1935"
                           zFract="0.18872637"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00415"
                           xFract="-0.00049171"
                           y3="-0.02248"
                           yFract="-0.00266351"
                           z3="8.49404"
                           zFract="0.38227003"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25031161"
                           y3="2.12846"
                           yFract="0.2521872"
                           z3="4.19984"
                           zFract="0.1890117"/>
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                           xFract="0.25367417"
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                           yFract="0.25237085"
                           z3="8.47187"
                           zFract="0.38127228"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.4990154"
                           y3="2.15603"
                           yFract="0.25545379"
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                           zFract="0.28019982"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           y3="2.1100"
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                           xFract="0.74794905"
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                           xFract="0.74643839"
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                           yFract="0.25104384"
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                           xFract="0.0000"
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                           xFract="0.00181517"
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                           yFract="0.74967062"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25241351"
                           y3="4.22248"
                           yFract="0.50029384"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.27387559"
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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.25">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50139336"
                           y3="4.21785"
                           yFract="0.49974526"
                           z3="9.94506"
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                           y3="6.32638"
                           yFract="0.74957109"
                           z3="6.35779"
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                           xFract="0.75030806"
                           y3="2.10507"
                           yFract="0.24941588"
                           z3="6.34117"
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                           x3="4.22922"
                           xFract="0.50109242"
                           y3="6.34018"
                           yFract="0.75120616"
                           z3="4.22212"
                           zFract="0.1900144"/>
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                           x3="0.00391"
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                           y3="4.24591"
                           yFract="0.50306991"
                           z3="6.32978"
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                           xFract="0.4976872"
                           y3="4.20041"
                           yFract="0.49767891"
                           z3="6.17201"
                           zFract="0.27776823"/>
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                           xFract="0.49946919"
                           y3="2.09591"
                           yFract="0.24833057"
                           z3="4.20088"
                           zFract="0.18905851"/>
                     <atom elementType="Ni"
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                           x3="-0.00965"
                           xFract="-0.00114336"
                           y3="-0.01467"
                           yFract="-0.00173815"
                           z3="6.38523"
                           zFract="0.28736409"/>
                     <atom elementType="Ni"
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                           x3="6.32745"
                           xFract="0.74969787"
                           y3="-0.00164"
                           yFract="-0.00019431"
                           z3="4.21473"
                           zFract="0.18968182"/>
                     <atom elementType="Ni"
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                           x3="2.10183"
                           xFract="0.24903199"
                           y3="4.22734"
                           yFract="0.50086967"
                           z3="4.18468"
                           zFract="0.18832943"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33273"
                           xFract="0.75032346"
                           y3="6.34062"
                           yFract="0.75125829"
                           z3="6.33512"
                           zFract="0.28510891"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.09401"
                           xFract="0.24810545"
                           y3="2.11557"
                           yFract="0.25065995"
                           z3="6.32455"
                           zFract="0.28463321"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3398"
                           xFract="0.75116114"
                           y3="4.22175"
                           yFract="0.50020735"
                           z3="4.2094"
                           zFract="0.18944194"/>
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                           x3="4.21916"
                           xFract="0.49990047"
                           y3="2.05012"
                           yFract="0.24290521"
                           z3="8.58591"
                           zFract="0.38640459"/>
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                           id="a23"
                           x3="4.22024"
                           xFract="0.50002844"
                           y3="6.38577"
                           yFract="0.75660782"
                           z3="8.56098"
                           zFract="0.38528263"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00004028"
                           y3="6.32837"
                           yFract="0.74980687"
                           z3="8.57677"
                           zFract="0.38599325"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="0.00223"
                           xFract="0.00026422"
                           y3="2.11608"
                           yFract="0.25072038"
                           z3="8.58677"
                           zFract="0.38644329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00467"
                           xFract="0.00055332"
                           y3="6.3295"
                           yFract="0.74994076"
                           z3="4.16836"
                           zFract="0.18759496"/>
                     <atom elementType="Cu"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75707346"
                           y3="4.21192"
                           yFract="0.49904265"
                           z3="8.37886"
                           zFract="0.37708641"/>
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                           xFract="0.24850829"
                           y3="0.00937"
                           yFract="0.00111019"
                           z3="8.47613"
                           zFract="0.381464"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a37 a61" 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.23433"
                           xFract="0.50169787"
                           y3="4.21867"
                           yFract="0.49984242"
                           z3="9.98359"
                           zFract="0.44930648"/>
                     <atom elementType="Ni"
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                           x3="2.1050"
                           xFract="0.24940758"
                           y3="6.32237"
                           yFract="0.74909597"
                           z3="6.35797"
                           zFract="0.28613726"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33396"
                           xFract="0.75046919"
                           y3="2.10828"
                           yFract="0.24979621"
                           z3="6.3406"
                           zFract="0.28535554"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22716"
                           xFract="0.50084834"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="4.22166"
                           zFract="0.1899937"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00416"
                           xFract="0.00049289"
                           y3="4.24684"
                           yFract="0.50318009"
                           z3="6.33106"
                           zFract="0.28492619"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20099"
                           xFract="0.49774763"
                           y3="4.20246"
                           yFract="0.4979218"
                           z3="6.18016"
                           zFract="0.27813501"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21597"
                           xFract="0.49952251"
                           y3="2.09764"
                           yFract="0.24853555"
                           z3="4.20167"
                           zFract="0.18909406"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01112"
                           xFract="-0.00131754"
                           y3="-0.01635"
                           yFract="-0.0019372"
                           z3="6.38883"
                           zFract="0.2875261"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3321"
                           xFract="0.75024882"
                           y3="0.00038"
                           yFract="0.00004502"
                           z3="4.21075"
                           zFract="0.1895027"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10151"
                           xFract="0.24899408"
                           y3="4.22538"
                           yFract="0.50063744"
                           z3="4.18594"
                           zFract="0.18838614"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33612"
                           xFract="0.75072512"
                           y3="6.3373"
                           yFract="0.75086493"
                           z3="6.33502"
                           zFract="0.28510441"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09174"
                           xFract="0.24783649"
                           y3="2.11904"
                           yFract="0.25107109"
                           z3="6.32952"
                           zFract="0.28485689"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.34079"
                           xFract="0.75127844"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="4.21139"
                           zFract="0.1895315"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21889"
                           xFract="0.49986848"
                           y3="2.05438"
                           yFract="0.24340995"
                           z3="8.59129"
                           zFract="0.38664671"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2197"
                           xFract="0.49996445"
                           y3="6.3809"
                           yFract="0.75603081"
                           z3="8.56415"
                           zFract="0.38542529"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00023"
                           xFract="0.00002725"
                           y3="6.3305"
                           yFract="0.75005924"
                           z3="8.57583"
                           zFract="0.38595095"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0016"
                           xFract="0.00018957"
                           y3="2.11596"
                           yFract="0.25070616"
                           z3="8.58244"
                           zFract="0.38624842"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00607"
                           xFract="0.00071919"
                           y3="6.33195"
                           yFract="0.75023104"
                           z3="4.1691"
                           zFract="0.18762826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.38638"
                           xFract="0.75668009"
                           y3="4.21234"
                           yFract="0.49909242"
                           z3="8.38612"
                           zFract="0.37741314"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09265"
                           xFract="0.24794431"
                           y3="0.00774"
                           yFract="0.00091706"
                           z3="8.47789"
                           zFract="0.3815432"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35749"
                           xFract="0.75325711"
                           y3="0.0031"
                           yFract="0.0003673"
                           z3="8.47353"
                           zFract="0.38134698"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23041"
                           xFract="0.50123341"
                           y3="0.02579"
                           yFract="0.00305569"
                           z3="6.36511"
                           zFract="0.2864586"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10067"
                           xFract="0.24889455"
                           y3="-0.01877"
                           yFract="-0.00222393"
                           z3="4.22571"
                           zFract="0.19017597"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00833"
                           xFract="-0.00098697"
                           y3="2.10156"
                           yFract="0.2490"
                           z3="4.21397"
                           zFract="0.18964761"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.04146"
                           xFract="0.24187915"
                           y3="4.21559"
                           yFract="0.49947749"
                           z3="8.43466"
                           zFract="0.37959766"/>
                     <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="-0.00803"
                           xFract="-0.00095142"
                           y3="2.11973"
                           yFract="0.25115284"
                           z3="6.23892"
                           zFract="0.28077948"/>
                     <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="2.08673"
                           xFract="0.24724289"
                           y3="0.00371"
                           yFract="0.00043957"
                           z3="6.32779"
                           zFract="0.28477903"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.02741"
                           xFract="-0.00324763"
                           y3="-0.07076"
                           yFract="-0.00838389"
                           z3="4.19553"
                           zFract="0.18881773"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00448"
                           xFract="-0.00053081"
                           y3="-0.02672"
                           yFract="-0.00316588"
                           z3="8.49107"
                           zFract="0.38213636"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25086374"
                           y3="2.13359"
                           yFract="0.25279502"
                           z3="4.21113"
                           zFract="0.1895198"/>
                     <atom elementType="O"
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                           xFract="0.25311611"
                           y3="2.13379"
                           yFract="0.25281872"
                           z3="8.4753"
                           zFract="0.38142664"/>
                     <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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                     <bond atomRefs2="a25 a71" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a67" 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"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23855"
                           xFract="0.50219787"
                           y3="4.22064"
                           yFract="0.50007583"
                           z3="10.04512"
                           zFract="0.45207561"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10505"
                           xFract="0.24941351"
                           y3="6.31703"
                           yFract="0.74846327"
                           z3="6.3597"
                           zFract="0.28621512"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33264"
                           xFract="0.7503128"
                           y3="2.11229"
                           yFract="0.25027133"
                           z3="6.34151"
                           zFract="0.28539649"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22409"
                           xFract="0.5004846"
                           y3="6.32799"
                           yFract="0.74976185"
                           z3="4.22111"
                           zFract="0.18996895"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00417"
                           xFract="0.00049408"
                           y3="4.24484"
                           yFract="0.50294313"
                           z3="6.33328"
                           zFract="0.2850261"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20246"
                           xFract="0.4979218"
                           y3="4.20593"
                           yFract="0.49833294"
                           z3="6.19086"
                           zFract="0.27861656"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21731"
                           xFract="0.49968128"
                           y3="2.10332"
                           yFract="0.24920853"
                           z3="4.20034"
                           zFract="0.1890342"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0124"
                           xFract="-0.00146919"
                           y3="-0.01658"
                           yFract="-0.00196445"
                           z3="6.38837"
                           zFract="0.2875054"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33815"
                           xFract="0.75096564"
                           y3="0.00366"
                           yFract="0.00043365"
                           z3="4.20598"
                           zFract="0.18928803"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10449"
                           xFract="0.24934716"
                           y3="4.2228"
                           yFract="0.50033175"
                           z3="4.18828"
                           zFract="0.18849145"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33826"
                           xFract="0.75097867"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="6.33662"
                           zFract="0.28517642"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09181"
                           xFract="0.24784479"
                           y3="2.1246"
                           yFract="0.25172986"
                           z3="6.33966"
                           zFract="0.28531323"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33821"
                           xFract="0.75097275"
                           y3="4.21603"
                           yFract="0.49952962"
                           z3="4.21311"
                           zFract="0.18960891"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21854"
                           xFract="0.49982701"
                           y3="2.06271"
                           yFract="0.24439692"
                           z3="8.60005"
                           zFract="0.38704095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21897"
                           xFract="0.49987796"
                           y3="6.3720"
                           yFract="0.7549763"
                           z3="8.56983"
                           zFract="0.38568092"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00111"
                           xFract="0.00013152"
                           y3="6.33349"
                           yFract="0.75041351"
                           z3="8.57231"
                           zFract="0.38579253"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00007"
                           xFract="0.00000829"
                           y3="2.11517"
                           yFract="0.25061256"
                           z3="8.57451"
                           zFract="0.38589154"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00794"
                           xFract="0.00094076"
                           y3="6.3359"
                           yFract="0.75069905"
                           z3="4.16879"
                           zFract="0.18761431"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37947"
                           xFract="0.75586137"
                           y3="4.21237"
                           yFract="0.49909597"
                           z3="8.39926"
                           zFract="0.3780045"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08684"
                           xFract="0.24725592"
                           y3="0.00526"
                           yFract="0.00062322"
                           z3="8.47913"
                           zFract="0.38159901"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.36235"
                           xFract="0.75383294"
                           y3="0.00395"
                           yFract="0.00046801"
                           z3="8.4695"
                           zFract="0.38116562"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23146"
                           xFract="0.50135782"
                           y3="0.02165"
                           yFract="0.00256517"
                           z3="6.36205"
                           zFract="0.28632088"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09718"
                           xFract="0.24848104"
                           y3="-0.01579"
                           yFract="-0.00187085"
                           z3="4.22386"
                           zFract="0.19009271"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0079"
                           xFract="-0.00093602"
                           y3="2.09975"
                           yFract="0.24878555"
                           z3="4.21382"
                           zFract="0.18964086"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0465"
                           xFract="0.2424763"
                           y3="4.21685"
                           yFract="0.49962678"
                           z3="8.45046"
                           zFract="0.38030873"/>
                     <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="-0.01002"
                           xFract="-0.0011872"
                           y3="2.12205"
                           yFract="0.25142773"
                           z3="6.2466"
                           zFract="0.28112511"/>
                     <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="2.08156"
                           xFract="0.24663033"
                           y3="0.00325"
                           yFract="0.00038507"
                           z3="6.33185"
                           zFract="0.28496175"/>
                     <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="-0.02946"
                           xFract="-0.00349052"
                           y3="-0.06099"
                           yFract="-0.0072263"
                           z3="4.19802"
                           zFract="0.18892979"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00464"
                           xFract="-0.00054976"
                           y3="-0.02949"
                           yFract="-0.00349408"
                           z3="8.49144"
                           zFract="0.38215302"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.12469"
                           xFract="0.25174052"
                           y3="2.13609"
                           yFract="0.25309123"
                           z3="4.2185"
                           zFract="0.18985149"/>
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                           xFract="0.25249763"
                           y3="2.13369"
                           yFract="0.25280687"
                           z3="8.47818"
                           zFract="0.38155626"/>
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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="0.49925237"
                           y3="2.15732"
                           yFract="0.25560664"
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                           zFract="0.28056346"/>
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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="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.74663981"
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                           yFract="0.25021445"
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                           xFract="0.74723104"
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                           yFract="0.25134953"
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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="0.00149882"
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                           yFract="0.74954621"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25172275"
                           y3="4.22732"
                           yFract="0.5008673"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00136967"
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                           yFract="0.50439455"
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                           xFract="0.2500"
                           y3="6.3300"
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                           x3="2.3093"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50225711"
                           y3="4.22093"
                           yFract="0.50011019"
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                           yFract="0.74842062"
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                           y3="2.1125"
                           yFract="0.25029621"
                           z3="6.34188"
                           zFract="0.28541314"/>
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                           xFract="0.50046682"
                           y3="6.3266"
                           yFract="0.74959716"
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                           y3="4.24417"
                           yFract="0.50286374"
                           z3="6.33361"
                           zFract="0.28504095"/>
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                           xFract="0.4979455"
                           y3="4.20626"
                           yFract="0.49837204"
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                           zFract="0.27865212"/>
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                           xFract="0.49970498"
                           y3="2.10422"
                           yFract="0.24931517"
                           z3="4.19998"
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                     <atom elementType="Ni"
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                           xFract="-0.00146445"
                           y3="-0.01627"
                           yFract="-0.00192773"
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                           zFract="0.28746625"/>
                     <atom elementType="Ni"
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                           xFract="0.75100237"
                           y3="0.00396"
                           yFract="0.00046919"
                           z3="4.20579"
                           zFract="0.18927948"/>
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                           xFract="0.24943602"
                           y3="4.22263"
                           yFract="0.50031161"
                           z3="4.18862"
                           zFract="0.18850675"/>
                     <atom elementType="Ni"
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                           x3="6.33804"
                           xFract="0.75095261"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="6.33702"
                           zFract="0.28519442"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24790758"
                           y3="2.12513"
                           yFract="0.25179265"
                           z3="6.34103"
                           zFract="0.28537489"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.75087678"
                           y3="4.21578"
                           yFract="0.4995"
                           z3="4.21311"
                           zFract="0.18960891"/>
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                           xFract="0.49982346"
                           y3="2.06374"
                           yFract="0.24451896"
                           z3="8.60106"
                           zFract="0.38708641"/>
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                           xFract="0.49987322"
                           y3="6.37097"
                           yFract="0.75485427"
                           z3="8.57058"
                           zFract="0.38571467"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00013981"
                           y3="6.33365"
                           yFract="0.75043246"
                           z3="8.57167"
                           zFract="0.38576373"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00001896"
                           y3="2.11508"
                           yFract="0.2506019"
                           z3="8.57352"
                           zFract="0.38584698"/>
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                           id="a29"
                           x3="0.00808"
                           xFract="0.00095735"
                           y3="6.33621"
                           yFract="0.75073578"
                           z3="4.1687"
                           zFract="0.18761026"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75574882"
                           y3="4.21228"
                           yFract="0.49908531"
                           z3="8.40094"
                           zFract="0.37808011"/>
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                           y3="0.00503"
                           yFract="0.00059597"
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                           zFract="0.38159451"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a41 a51" 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.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2415"
                           xFract="0.50254739"
                           y3="4.22309"
                           yFract="0.50036611"
                           z3="10.07736"
                           zFract="0.45352655"/>
                     <atom elementType="Ni"
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                           x3="2.10875"
                           xFract="0.2498519"
                           y3="6.31658"
                           yFract="0.74840995"
                           z3="6.36331"
                           zFract="0.28637759"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32681"
                           xFract="0.74962204"
                           y3="2.11215"
                           yFract="0.25025474"
                           z3="6.3452"
                           zFract="0.28556256"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22455"
                           xFract="0.5005391"
                           y3="6.32025"
                           yFract="0.74884479"
                           z3="4.22151"
                           zFract="0.18998695"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00362"
                           xFract="0.00042891"
                           y3="4.23907"
                           yFract="0.50225948"
                           z3="6.33594"
                           zFract="0.28514581"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20373"
                           xFract="0.49807227"
                           y3="4.20719"
                           yFract="0.49848223"
                           z3="6.19386"
                           zFract="0.27875158"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21849"
                           xFract="0.49982109"
                           y3="2.10836"
                           yFract="0.24980569"
                           z3="4.19838"
                           zFract="0.18894599"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01124"
                           xFract="-0.00133175"
                           y3="-0.01325"
                           yFract="-0.00156991"
                           z3="6.38005"
                           zFract="0.28713096"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33681"
                           xFract="0.75080687"
                           y3="0.00462"
                           yFract="0.00054739"
                           z3="4.20729"
                           zFract="0.18934698"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10984"
                           xFract="0.24998104"
                           y3="4.2224"
                           yFract="0.50028436"
                           z3="4.19096"
                           zFract="0.18861206"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33468"
                           xFract="0.7505545"
                           y3="6.3322"
                           yFract="0.75026066"
                           z3="6.34043"
                           zFract="0.28534788"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09749"
                           xFract="0.24851777"
                           y3="2.12676"
                           yFract="0.25198578"
                           z3="6.34797"
                           zFract="0.28568722"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33209"
                           xFract="0.75024763"
                           y3="4.21556"
                           yFract="0.49947393"
                           z3="4.21276"
                           zFract="0.18959316"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2184"
                           xFract="0.49981043"
                           y3="2.06826"
                           yFract="0.2450545"
                           z3="8.60617"
                           zFract="0.38731638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21909"
                           xFract="0.49989218"
                           y3="6.36683"
                           yFract="0.75436374"
                           z3="8.57518"
                           zFract="0.38592169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00115"
                           xFract="0.00013626"
                           y3="6.33322"
                           yFract="0.75038152"
                           z3="8.56727"
                           zFract="0.38556571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00157"
                           xFract="-0.00018602"
                           y3="2.11476"
                           yFract="0.25056398"
                           z3="8.56858"
                           zFract="0.38562466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00821"
                           xFract="0.00097275"
                           y3="6.33591"
                           yFract="0.75070024"
                           z3="4.1694"
                           zFract="0.18764176"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37377"
                           xFract="0.75518602"
                           y3="4.21157"
                           yFract="0.49900118"
                           z3="8.40996"
                           zFract="0.37848605"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08843"
                           xFract="0.24744431"
                           y3="0.00425"
                           yFract="0.00050355"
                           z3="8.47757"
                           zFract="0.3815288"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35747"
                           xFract="0.75325474"
                           y3="0.00539"
                           yFract="0.00063863"
                           z3="8.4649"
                           zFract="0.3809586"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23162"
                           xFract="0.50137678"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="6.36114"
                           zFract="0.28627993"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09745"
                           xFract="0.24851303"
                           y3="-0.01467"
                           yFract="-0.00173815"
                           z3="4.22886"
                           zFract="0.19031773"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00833"
                           xFract="-0.00098697"
                           y3="2.09842"
                           yFract="0.24862796"
                           z3="4.21362"
                           zFract="0.18963186"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05168"
                           xFract="0.24309005"
                           y3="4.2164"
                           yFract="0.49957346"
                           z3="8.46378"
                           zFract="0.38090819"/>
                     <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="-0.01053"
                           xFract="-0.00124763"
                           y3="2.12401"
                           yFract="0.25165995"
                           z3="6.24915"
                           zFract="0.28123987"/>
                     <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="2.08023"
                           xFract="0.24647275"
                           y3="0.00367"
                           yFract="0.00043483"
                           z3="6.33452"
                           zFract="0.28508191"/>
                     <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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                           xFract="-0.00327607"
                           y3="-0.05277"
                           yFract="-0.00625237"
                           z3="4.19909"
                           zFract="0.18897795"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00469"
                           xFract="-0.00055569"
                           y3="-0.02998"
                           yFract="-0.00355213"
                           z3="8.49513"
                           zFract="0.38231908"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13058"
                           xFract="0.25243839"
                           y3="2.13463"
                           yFract="0.25291825"
                           z3="4.21876"
                           zFract="0.18986319"/>
                     <atom elementType="O"
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                           x3="2.12718"
                           xFract="0.25203555"
                           y3="2.13156"
                           yFract="0.2525545"
                           z3="8.48084"
                           zFract="0.38167597"/>
                     <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="4.21406"
                           xFract="0.49929621"
                           y3="2.16096"
                           yFract="0.25603791"
                           z3="6.23721"
                           zFract="0.28070252"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a67" 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"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.24337"
                           xFract="0.50276896"
                           y3="4.22561"
                           yFract="0.50066469"
                           z3="10.09678"
                           zFract="0.45440054"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11146"
                           xFract="0.25017299"
                           y3="6.31857"
                           yFract="0.74864573"
                           z3="6.36878"
                           zFract="0.28662376"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32102"
                           xFract="0.74893602"
                           y3="2.10958"
                           yFract="0.24995024"
                           z3="6.35001"
                           zFract="0.28577903"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22511"
                           xFract="0.50060545"
                           y3="6.32378"
                           yFract="0.74926303"
                           z3="4.22217"
                           zFract="0.19001665"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00321"
                           xFract="0.00038033"
                           y3="4.23465"
                           yFract="0.50173578"
                           z3="6.33934"
                           zFract="0.28529883"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20368"
                           xFract="0.49806635"
                           y3="4.20612"
                           yFract="0.49835545"
                           z3="6.19551"
                           zFract="0.27882583"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21857"
                           xFract="0.49983057"
                           y3="2.10692"
                           yFract="0.24963507"
                           z3="4.19989"
                           zFract="0.18901395"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00936"
                           xFract="-0.001109"
                           y3="-0.00968"
                           yFract="-0.00114692"
                           z3="6.37414"
                           zFract="0.28686499"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32876"
                           xFract="0.74985308"
                           y3="0.00264"
                           yFract="0.0003128"
                           z3="4.21297"
                           zFract="0.18960261"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11094"
                           xFract="0.25011137"
                           y3="4.2232"
                           yFract="0.50037915"
                           z3="4.19449"
                           zFract="0.18877093"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.33013"
                           xFract="0.7500154"
                           y3="6.3331"
                           yFract="0.7503673"
                           z3="6.34643"
                           zFract="0.28561791"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1044"
                           xFract="0.24933649"
                           y3="2.1256"
                           yFract="0.25184834"
                           z3="6.35031"
                           zFract="0.28579253"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33067"
                           xFract="0.75007938"
                           y3="4.21751"
                           yFract="0.49970498"
                           z3="4.21435"
                           zFract="0.18966472"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21821"
                           xFract="0.49978791"
                           y3="2.06867"
                           yFract="0.24510308"
                           z3="8.61058"
                           zFract="0.38751485"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22017"
                           xFract="0.50002014"
                           y3="6.36709"
                           yFract="0.75439455"
                           z3="8.58147"
                           zFract="0.38620477"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="6.33147"
                           yFract="0.75017417"
                           z3="8.56213"
                           zFract="0.38533438"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00281"
                           xFract="-0.00033294"
                           y3="2.11413"
                           yFract="0.25048934"
                           z3="8.56633"
                           zFract="0.3855234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00707"
                           xFract="0.00083768"
                           y3="6.33095"
                           yFract="0.75011256"
                           z3="4.17496"
                           zFract="0.18789199"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3721"
                           xFract="0.75498815"
                           y3="4.21117"
                           yFract="0.49895379"
                           z3="8.41746"
                           zFract="0.37882358"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09464"
                           xFract="0.24818009"
                           y3="0.00467"
                           yFract="0.00055332"
                           z3="8.4762"
                           zFract="0.38146715"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34895"
                           xFract="0.75224526"
                           y3="0.0061"
                           yFract="0.00072275"
                           z3="8.46324"
                           zFract="0.38088389"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23038"
                           xFract="0.50122986"
                           y3="0.01359"
                           yFract="0.00161019"
                           z3="6.36301"
                           zFract="0.28636409"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1027"
                           xFract="0.24913507"
                           y3="-0.0154"
                           yFract="-0.00182464"
                           z3="4.23604"
                           zFract="0.19064086"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00846"
                           xFract="-0.00100237"
                           y3="2.10075"
                           yFract="0.24890403"
                           z3="4.21511"
                           zFract="0.18969892"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.05378"
                           xFract="0.24333886"
                           y3="4.21489"
                           yFract="0.49939455"
                           z3="8.47162"
                           zFract="0.38126103"/>
                     <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="-0.00924"
                           xFract="-0.00109479"
                           y3="2.12339"
                           yFract="0.25158649"
                           z3="6.24614"
                           zFract="0.28110441"/>
                     <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="2.08412"
                           xFract="0.24693365"
                           y3="0.00549"
                           yFract="0.00065047"
                           z3="6.33529"
                           zFract="0.28511656"/>
                     <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="-0.02449"
                           xFract="-0.00290166"
                           y3="-0.05108"
                           yFract="-0.00605213"
                           z3="4.19837"
                           zFract="0.18894554"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00546"
                           xFract="-0.00064692"
                           y3="-0.0288"
                           yFract="-0.00341232"
                           z3="8.49657"
                           zFract="0.38238389"/>
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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="0.25270142"
                           y3="2.13156"
                           yFract="0.2525545"
                           z3="4.21508"
                           zFract="0.18969757"/>
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                           xFract="0.25193602"
                           y3="2.13089"
                           yFract="0.25247512"
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                           zFract="0.38181098"/>
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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="0.49924882"
                           y3="2.16265"
                           yFract="0.25623815"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           yFract="0.50057464"
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                           xFract="0.2742346"
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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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.35">
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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="0.50281872"
                           y3="4.22629"
                           yFract="0.50074526"
                           z3="10.09756"
                           zFract="0.45443564"/>
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                           y3="6.31886"
                           yFract="0.74868009"
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                           zFract="0.28668947"/>
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                           xFract="0.74879502"
                           y3="2.10905"
                           yFract="0.24988744"
                           z3="6.35114"
                           zFract="0.28582988"/>
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                           x3="4.2251"
                           xFract="0.50060427"
                           y3="6.3248"
                           yFract="0.74938389"
                           z3="4.22241"
                           zFract="0.19002745"/>
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                           y3="4.23381"
                           yFract="0.50163626"
                           z3="6.34031"
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                           xFract="0.49806517"
                           y3="4.20595"
                           yFract="0.49833531"
                           z3="6.19597"
                           zFract="0.27884653"/>
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                           id="a7"
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                           xFract="0.4998282"
                           y3="2.10643"
                           yFract="0.24957701"
                           z3="4.20035"
                           zFract="0.18903465"/>
                     <atom elementType="Ni"
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                           xFract="-0.00107227"
                           y3="-0.0089"
                           yFract="-0.0010545"
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                           zFract="0.28681998"/>
                     <atom elementType="Ni"
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                           x3="6.32716"
                           xFract="0.74966351"
                           y3="0.00214"
                           yFract="0.00025355"
                           z3="4.21421"
                           zFract="0.18965842"/>
                     <atom elementType="Ni"
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                           xFract="0.25011611"
                           y3="4.22341"
                           yFract="0.50040403"
                           z3="4.19524"
                           zFract="0.18880468"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32909"
                           xFract="0.74989218"
                           y3="6.33316"
                           yFract="0.75037441"
                           z3="6.34796"
                           zFract="0.28568677"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1059"
                           xFract="0.24951422"
                           y3="2.12531"
                           yFract="0.25181398"
                           z3="6.35052"
                           zFract="0.28580198"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75007346"
                           y3="4.21799"
                           yFract="0.49976185"
                           z3="4.21507"
                           zFract="0.18969712"/>
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                           x3="4.21811"
                           xFract="0.49977607"
                           y3="2.06862"
                           yFract="0.24509716"
                           z3="8.61179"
                           zFract="0.38756931"/>
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                           x3="4.22044"
                           xFract="0.50005213"
                           y3="6.36722"
                           yFract="0.75440995"
                           z3="8.58327"
                           zFract="0.38628578"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="-0.0000391"
                           y3="6.33129"
                           yFract="0.75015284"
                           z3="8.56089"
                           zFract="0.38527858"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00306"
                           xFract="-0.00036256"
                           y3="2.11379"
                           yFract="0.25044905"
                           z3="8.56606"
                           zFract="0.38551125"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00674"
                           xFract="0.00079858"
                           y3="6.32995"
                           yFract="0.74999408"
                           z3="4.17607"
                           zFract="0.18794194"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.37194"
                           xFract="0.75496919"
                           y3="4.21112"
                           yFract="0.49894787"
                           z3="8.41931"
                           zFract="0.37890684"/>
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                           xFract="0.24833294"
                           y3="0.00482"
                           yFract="0.00057109"
                           z3="8.47609"
                           zFract="0.3814622"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75204265"
                           y3="0.00622"
                           yFract="0.00073697"
                           z3="8.46317"
                           zFract="0.38088074"/>
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                           x3="4.23004"
                           xFract="0.50118957"
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a40 a43" 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.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2443"
                           xFract="0.50287915"
                           y3="4.22715"
                           yFract="0.50084716"
                           z3="10.09892"
                           zFract="0.45449685"/>
                     <atom elementType="Ni"
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                           x3="2.11223"
                           xFract="0.25026422"
                           y3="6.31889"
                           yFract="0.74868365"
                           z3="6.37207"
                           zFract="0.28677183"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31873"
                           xFract="0.74866469"
                           y3="2.1086"
                           yFract="0.24983412"
                           z3="6.35244"
                           zFract="0.28588839"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22494"
                           xFract="0.50058531"
                           y3="6.32591"
                           yFract="0.7495154"
                           z3="4.22283"
                           zFract="0.19004635"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0032"
                           xFract="0.00037915"
                           y3="4.23306"
                           yFract="0.50154739"
                           z3="6.34166"
                           zFract="0.28540324"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20365"
                           xFract="0.4980628"
                           y3="4.20592"
                           yFract="0.49833175"
                           z3="6.19655"
                           zFract="0.27887264"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21851"
                           xFract="0.49982346"
                           y3="2.10586"
                           yFract="0.24950948"
                           z3="4.20093"
                           zFract="0.18906076"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00887"
                           xFract="-0.00105095"
                           y3="-0.0081"
                           yFract="-0.00095972"
                           z3="6.37244"
                           zFract="0.28678848"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32592"
                           xFract="0.74951659"
                           y3="0.00155"
                           yFract="0.00018365"
                           z3="4.21537"
                           zFract="0.18971062"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11087"
                           xFract="0.25010308"
                           y3="4.22368"
                           yFract="0.50043602"
                           z3="4.1960"
                           zFract="0.18883888"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.32799"
                           xFract="0.74976185"
                           y3="6.33296"
                           yFract="0.75035071"
                           z3="6.3498"
                           zFract="0.28576958"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10741"
                           xFract="0.24969313"
                           y3="2.12504"
                           yFract="0.25178199"
                           z3="6.35044"
                           zFract="0.28579838"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="6.33084"
                           xFract="0.75009953"
                           y3="4.21851"
                           yFract="0.49982346"
                           z3="4.21631"
                           zFract="0.18975293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21794"
                           xFract="0.49975592"
                           y3="2.06854"
                           yFract="0.24508768"
                           z3="8.61352"
                           zFract="0.38764716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22072"
                           xFract="0.50008531"
                           y3="6.36732"
                           yFract="0.7544218"
                           z3="8.58584"
                           zFract="0.38640144"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00066"
                           xFract="-0.0000782"
                           y3="6.33141"
                           yFract="0.75016706"
                           z3="8.55945"
                           zFract="0.38521377"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00328"
                           xFract="-0.00038863"
                           y3="2.11314"
                           yFract="0.25037204"
                           z3="8.56604"
                           zFract="0.38551035"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00632"
                           xFract="0.00074882"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="4.17688"
                           zFract="0.1879784"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.37198"
                           xFract="0.75497393"
                           y3="4.21113"
                           yFract="0.49894905"
                           z3="8.42167"
                           zFract="0.37901305"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09702"
                           xFract="0.24846209"
                           y3="0.00504"
                           yFract="0.00059716"
                           z3="8.47629"
                           zFract="0.3814712"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34579"
                           xFract="0.75187085"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="8.46347"
                           zFract="0.38089424"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2296"
                           xFract="0.50113744"
                           y3="0.01225"
                           yFract="0.00145142"
                           z3="6.36432"
                           zFract="0.28642304"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10501"
                           xFract="0.24940877"
                           y3="-0.01616"
                           yFract="-0.00191469"
                           z3="4.23846"
                           zFract="0.19074977"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00865"
                           xFract="-0.00102488"
                           y3="2.10213"
                           yFract="0.24906754"
                           z3="4.2152"
                           zFract="0.18970297"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0542"
                           xFract="0.24338863"
                           y3="4.2139"
                           yFract="0.49927725"
                           z3="8.47552"
                           zFract="0.38143654"/>
                     <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="-0.00798"
                           xFract="-0.0009455"
                           y3="2.12278"
                           yFract="0.25151422"
                           z3="6.24429"
                           zFract="0.28102115"/>
                     <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="2.08719"
                           xFract="0.24729739"
                           y3="0.00691"
                           yFract="0.00081872"
                           z3="6.33626"
                           zFract="0.28516022"/>
                     <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="-0.00279858"
                           y3="-0.05217"
                           yFract="-0.00618128"
                           z3="4.19835"
                           zFract="0.18894464"/>
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                           xFract="-0.00074645"
                           y3="-0.0280"
                           yFract="-0.00331754"
                           z3="8.49547"
                           zFract="0.38233438"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25278673"
                           y3="2.13057"
                           yFract="0.2524372"
                           z3="4.21356"
                           zFract="0.18962916"/>
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                           x3="2.12647"
                           xFract="0.25195142"
                           y3="2.13054"
                           yFract="0.25243365"
                           z3="8.48588"
                           zFract="0.38190279"/>
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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="4.21335"
                           xFract="0.49921209"
                           y3="2.1624"
                           yFract="0.25620853"
                           z3="6.24107"
                           zFract="0.28087624"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75446445"
                           y3="-0.01222"
                           yFract="-0.00144787"
                           z3="6.28641"
                           zFract="0.28291674"/>
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                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a81" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" 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"/>
                  </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 0.002 0.004 0.005 0.007 0.008 0.004 0.002 -0.001 -0.001 0.008 0.001 0.001 0.003 0.000 0.000 0.001 -0.001 0.001 -0.001 0.002 -0.001 -0.001 0.001 -0.002 -0.001 0.002 -0.000 -0.004 0.001 0.001 0.001 -0.003 -0.002 -0.000 0.003 -0.000 0.007 0.008 0.000 -0.001 0.003 0.015 0.000 0.010 0.000 0.012 0.004 0.002 0.009 0.000 0.006 0.013 0.005 0.019 0.000 0.015 0.001 -0.001 0.012 0.003 0.002 0.022 0.002 0.019 0.001 0.012 0.004 0.001 0.008 0.003 0.002 0.017 0.000 0.019 0.001 0.021 0.001 -0.002 0.008 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.004 0.003 0.006 0.010 0.018 0.005 0.004 -0.002 -0.002 0.010 0.001 0.001 0.005 0.001 0.001 0.002 -0.000 0.001 0.001 0.005 0.002 0.002 0.001 0.000 0.003 0.002 0.001 -0.001 0.001 0.002 0.003 -0.001 0.000 0.001 0.005 0.002 0.009 0.010 0.009 0.002 0.048 0.203 0.008 0.118 0.009 0.169 0.083 0.032 0.110 0.007 0.090 0.195 0.061 0.196 0.010 0.163 0.020 -0.040 0.115 0.048 0.006 0.315 0.073 0.205 0.025 0.171 0.081 -0.013 0.056 0.063 -0.001 0.209 0.020 0.180 0.026 0.257 0.003 -0.041 0.037 0.053</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.446 1.360 0.869 1.543 1.456 1.472 1.537 1.541 1.485 1.349 0.000 0.000 0.002 0.000 0.000 0.001 -0.000 0.000 0.001 0.002 0.021 0.025 -0.175 0.064 0.215 0.005 0.015 0.431 0.046 -0.252 0.003 0.002 0.001 0.001 0.006 0.003 0.012 0.013 0.022 0.003 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 1.452 1.367 0.881 1.559 1.482 1.481 1.544 1.539 1.482 1.366 0.002 0.002 0.009 0.001 0.001 0.003 -0.001 0.003 0.001 0.009 0.022 0.026 -0.173 0.062 0.217 0.009 0.015 0.426 0.048 -0.249 0.007 -0.002 -0.000 0.001 0.013 0.005 0.027 0.031 0.031 0.005 0.051 0.218 0.009 0.128 0.010 0.181 0.087 0.034 0.119 0.007 0.096 0.209 0.066 0.215 0.011 0.178 0.021 -0.041 0.127 0.052 0.008 0.338 0.076 0.224 0.025 0.183 0.085 -0.012 0.064 0.066 0.001 0.226 0.021 0.199 0.027 0.277 0.004 -0.043 0.045 0.056</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.327</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.500</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.524</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">18.352</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-428.23834322</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-428.23735676</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-428.23784999</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6431</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1504588E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.24473"
                        xFract="0.50293009"
                        y3="4.2280"
                        yFract="0.50094787"
                        z3="10.10102"
                        zFract="0.45459136"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.11198"
                        xFract="0.2502346"
                        y3="6.31824"
                        yFract="0.74860664"
                        z3="6.3738"
                        zFract="0.28684968"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.31852"
                        xFract="0.74863981"
                        y3="2.10862"
                        yFract="0.24983649"
                        z3="6.35345"
                        zFract="0.28593384"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.22449"
                        xFract="0.50053199"
                        y3="6.32656"
                        yFract="0.74959242"
                        z3="4.22349"
                        zFract="0.19007606"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0034"
                        xFract="0.00040284"
                        y3="4.2330"
                        yFract="0.50154028"
                        z3="6.34319"
                        zFract="0.2854721"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.20362"
                        xFract="0.49805924"
                        y3="4.20629"
                        yFract="0.49837559"
                        z3="6.19711"
                        zFract="0.27889784"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.21842"
                        xFract="0.4998128"
                        y3="2.10541"
                        yFract="0.24945616"
                        z3="4.20149"
                        zFract="0.18908596"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.00913"
                        xFract="-0.00108175"
                        y3="-0.00769"
                        yFract="-0.00091114"
                        z3="6.37289"
                        zFract="0.28680873"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.32634"
                        xFract="0.74956635"
                        y3="0.00108"
                        yFract="0.00012796"
                        z3="4.21567"
                        zFract="0.18972412"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.11041"
                        xFract="0.25004858"
                        y3="4.22394"
                        yFract="0.50046682"
                        z3="4.19633"
                        zFract="0.18885374"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="6.32736"
                        xFract="0.7496872"
                        y3="6.33221"
                        yFract="0.75026185"
                        z3="6.35134"
                        zFract="0.28583888"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.10809"
                        xFract="0.2497737"
                        y3="2.12499"
                        yFract="0.25177607"
                        z3="6.34965"
                        zFract="0.28576283"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="6.33159"
                        xFract="0.75018839"
                        y3="4.21883"
                        yFract="0.49986137"
                        z3="4.21816"
                        zFract="0.18983618"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.21764"
                        xFract="0.49972038"
                        y3="2.06841"
                        yFract="0.24507227"
                        z3="8.61558"
                        zFract="0.38773987"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.22088"
                        xFract="0.50010427"
                        y3="6.36725"
                        yFract="0.75441351"
                        z3="8.58887"
                        zFract="0.3865378"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.00089"
                        xFract="-0.00010545"
                        y3="6.33228"
                        yFract="0.75027014"
                        z3="8.55831"
                        zFract="0.38516247"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-0.00332"
                        xFract="-0.00039336"
                        y3="2.11206"
                        yFract="0.25024408"
                        z3="8.56669"
                        zFract="0.3855396"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.00591"
                        xFract="0.00070024"
                        y3="6.32958"
                        yFract="0.74995024"
                        z3="4.17645"
                        zFract="0.18795905"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3725"
                        xFract="0.75503555"
                        y3="4.2113"
                        yFract="0.49896919"
                        z3="8.42397"
                        zFract="0.37911656"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.09693"
                        xFract="0.24845142"
                        y3="0.00531"
                        yFract="0.00062915"
                        z3="8.47716"
                        zFract="0.38151035"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.34583"
                        xFract="0.75187559"
                        y3="0.00622"
                        yFract="0.00073697"
                        z3="8.46457"
                        zFract="0.38094374"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.22918"
                        xFract="0.50108768"
                        y3="0.01183"
                        yFract="0.00140166"
                        z3="6.3651"
                        zFract="0.28645815"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.10528"
                        xFract="0.24944076"
                        y3="-0.0168"
                        yFract="-0.00199052"
                        z3="4.2381"
                        zFract="0.19073357"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="-0.00885"
                        xFract="-0.00104858"
                        y3="2.10269"
                        yFract="0.24913389"
                        z3="4.21448"
                        zFract="0.18967057"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="2.05389"
                        xFract="0.2433519"
                        y3="4.21332"
                        yFract="0.49920853"
                        z3="8.47729"
                        zFract="0.3815162"/>
                  <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="-0.00689"
                        xFract="-0.00081635"
                        y3="2.12235"
                        yFract="0.25146327"
                        z3="6.24338"
                        zFract="0.2809802"/>
                  <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="2.08932"
                        xFract="0.24754976"
                        y3="0.00794"
                        yFract="0.00094076"
                        z3="6.33733"
                        zFract="0.28520837"/>
                  <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="-0.02395"
                        xFract="-0.00283768"
                        y3="-0.05433"
                        yFract="-0.0064372"
                        z3="4.19871"
                        zFract="0.18896085"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-0.00708"
                        xFract="-0.00083886"
                        y3="-0.02746"
                        yFract="-0.00325355"
                        z3="8.49322"
                        zFract="0.38223312"/>
                  <atom elementType="O"
                        id="a49"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.13354"
                        xFract="0.2527891"
                        y3="2.13082"
                        yFract="0.25246682"
                        z3="4.21331"
                        zFract="0.18961791"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.12698"
                        xFract="0.25201185"
                        y3="2.1303"
                        yFract="0.25240521"
                        z3="8.48723"
                        zFract="0.38196355"/>
                  <atom elementType="O"
                        id="a52"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a53"
                        x3="4.21314"
                        xFract="0.4991872"
                        y3="2.16131"
                        yFract="0.25607938"
                        z3="6.24207"
                        zFract="0.28092124"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a55"
                        x3="6.36658"
                        xFract="0.75433412"
                        y3="-0.01173"
                        yFract="-0.00138981"
                        z3="6.28675"
                        zFract="0.28293204"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.24454"
                        xFract="0.50290758"
                        y3="-0.0087"
                        yFract="-0.00103081"
                        z3="4.21377"
                        zFract="0.18963861"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.23312"
                        xFract="0.5015545"
                        y3="-0.01241"
                        yFract="-0.00147038"
                        z3="8.47815"
                        zFract="0.38155491"/>
                  <atom elementType="O"
                        id="a59"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.29419"
                        xFract="0.74575711"
                        y3="2.1174"
                        yFract="0.25087678"
                        z3="4.30766"
                        zFract="0.19386409"/>
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   </module>
</module>
