<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-12T19:29:32.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="2.1100"
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                        zFract="0.37981999"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="6.3300"
                        xFract="0.7500"
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                        xFract="0.5000"
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                        zFract="0.37981999"/>
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                        y3="2.1100"
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                        y3="4.2200"
                        yFract="0.5000"
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                        xFract="0.5000"
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a37 a63" order="S"/>
                  <bond atomRefs2="a37 a61" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
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                  <bond atomRefs2="a38 a51" order="S"/>
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                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
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                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           yFract="0.2500"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           id="a5"
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                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="8.4396"
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                           z3="2.10979"
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                           z3="6.32959"
                           zFract="0.28486004"/>
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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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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
                           x3="6.3300"
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                           z3="6.32959"
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           id="a15"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
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                           z3="8.4396"
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                           id="a17"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           id="a18"
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                           yFract="0.2500"
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                           y3="6.3300"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.7500"
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                           id="a22"
                           x3="0.0000"
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                           yFract="0.5000"
                           z3="6.32959"
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                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="6.3300"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
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                     <bond atomRefs2="a39 a46" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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>
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                           id="a1"
                           x3="4.22417"
                           xFract="0.50049408"
                           y3="2.08484"
                           yFract="0.24701896"
                           z3="8.43895"
                           zFract="0.37979073"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31763"
                           xFract="0.74853436"
                           y3="0.00359"
                           yFract="0.00042536"
                           z3="8.42713"
                           zFract="0.37925878"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21339"
                           xFract="0.49921682"
                           y3="2.09246"
                           yFract="0.2479218"
                           z3="4.22418"
                           zFract="0.19010711"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21617"
                           xFract="0.49954621"
                           y3="6.34636"
                           yFract="0.75193839"
                           z3="8.40704"
                           zFract="0.37835464"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.12765"
                           xFract="0.25209123"
                           y3="-0.00874"
                           yFract="-0.00103555"
                           z3="8.41299"
                           zFract="0.37862241"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10728"
                           xFract="0.24967773"
                           y3="2.1113"
                           yFract="0.25015403"
                           z3="6.33567"
                           zFract="0.28513366"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22177"
                           xFract="0.50020972"
                           y3="6.33584"
                           yFract="0.75069194"
                           z3="4.20422"
                           zFract="0.18920882"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32977"
                           xFract="0.74997275"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="6.33361"
                           zFract="0.28504095"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11428"
                           xFract="0.25050711"
                           y3="0.01107"
                           yFract="0.00131161"
                           z3="4.2109"
                           zFract="0.18950945"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31243"
                           xFract="0.74791825"
                           y3="4.21221"
                           yFract="0.49907701"
                           z3="8.42328"
                           zFract="0.37908551"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="2.1042"
                           yFract="0.2493128"
                           z3="6.32397"
                           zFract="0.28460711"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00769"
                           xFract="0.00091114"
                           y3="6.34872"
                           yFract="0.75221801"
                           z3="8.40952"
                           zFract="0.37846625"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11087"
                           xFract="0.25010308"
                           y3="6.33067"
                           yFract="0.75007938"
                           z3="6.35138"
                           zFract="0.28584068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00145"
                           xFract="0.0001718"
                           y3="4.21776"
                           yFract="0.4997346"
                           z3="6.32282"
                           zFract="0.28455536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10698"
                           xFract="0.24964218"
                           y3="4.22144"
                           yFract="0.50017062"
                           z3="4.21863"
                           zFract="0.18985734"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3342"
                           xFract="0.75049763"
                           y3="4.22227"
                           yFract="0.50026896"
                           z3="4.22308"
                           zFract="0.19005761"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21853"
                           xFract="0.49982583"
                           y3="0.00611"
                           yFract="0.00072393"
                           z3="6.36049"
                           zFract="0.28625068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32071"
                           xFract="0.74889929"
                           y3="-0.00121"
                           yFract="-0.00014336"
                           z3="4.21098"
                           zFract="0.18951305"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00393"
                           xFract="0.00046564"
                           y3="2.11145"
                           yFract="0.2501718"
                           z3="4.21688"
                           zFract="0.18977858"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00276"
                           xFract="-0.00032701"
                           y3="2.09634"
                           yFract="0.24838152"
                           z3="8.4472"
                           zFract="0.38016202"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00068"
                           xFract="-0.00008057"
                           y3="6.32658"
                           yFract="0.74959479"
                           z3="4.21674"
                           zFract="0.18977228"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21445"
                           xFract="0.49934242"
                           y3="4.21709"
                           yFract="0.49965521"
                           z3="6.33869"
                           zFract="0.28526958"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12298"
                           xFract="0.25153791"
                           y3="4.21852"
                           yFract="0.49982464"
                           z3="8.44449"
                           zFract="0.38004005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0012"
                           xFract="0.00014218"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="6.33828"
                           zFract="0.28525113"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00144"
                           xFract="0.00017062"
                           y3="2.1090"
                           yFract="0.24988152"
                           z3="6.31616"
                           zFract="0.28425563"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.11696"
                           xFract="0.25082464"
                           y3="0.06328"
                           yFract="0.00749763"
                           z3="6.33279"
                           zFract="0.28500405"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.04435"
                           xFract="0.00525474"
                           y3="0.01048"
                           yFract="0.00124171"
                           z3="4.22163"
                           zFract="0.18999235"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00667"
                           xFract="0.00079028"
                           y3="-0.01071"
                           yFract="-0.00126896"
                           z3="8.47762"
                           zFract="0.38153105"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.16241"
                           xFract="0.25620972"
                           y3="2.0911"
                           yFract="0.24776066"
                           z3="4.26528"
                           zFract="0.1919568"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12874"
                           xFract="0.25222038"
                           y3="2.09255"
                           yFract="0.24793246"
                           z3="8.42001"
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                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.23029"
                           xFract="0.50121919"
                           y3="2.0599"
                           yFract="0.24406398"
                           z3="8.43992"
                           zFract="0.37983438"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31059"
                           xFract="0.74770024"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="8.41695"
                           zFract="0.37880063"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20502"
                           xFract="0.49822512"
                           y3="2.07068"
                           yFract="0.24534123"
                           z3="4.23151"
                           zFract="0.19043699"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22328"
                           xFract="0.50038863"
                           y3="6.36079"
                           yFract="0.7536481"
                           z3="8.37655"
                           zFract="0.37698245"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.14589"
                           xFract="0.25425237"
                           y3="-0.02465"
                           yFract="-0.00292062"
                           z3="8.38599"
                           zFract="0.37740729"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10702"
                           xFract="0.24964692"
                           y3="2.10586"
                           yFract="0.24950948"
                           z3="6.33969"
                           zFract="0.28531458"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21631"
                           xFract="0.4995628"
                           y3="6.34645"
                           yFract="0.75194905"
                           z3="4.19311"
                           zFract="0.18870882"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3243"
                           xFract="0.74932464"
                           y3="6.33773"
                           yFract="0.75091588"
                           z3="6.34665"
                           zFract="0.28562781"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1253"
                           xFract="0.2518128"
                           y3="0.01958"
                           yFract="0.00231991"
                           z3="4.20337"
                           zFract="0.18917057"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29724"
                           xFract="0.74611848"
                           y3="4.21255"
                           yFract="0.4991173"
                           z3="8.42194"
                           zFract="0.3790252"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32655"
                           xFract="0.74959123"
                           y3="2.10091"
                           yFract="0.24892299"
                           z3="6.31158"
                           zFract="0.2840495"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00921"
                           xFract="0.00109123"
                           y3="6.36285"
                           yFract="0.75389218"
                           z3="8.40003"
                           zFract="0.37803915"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11842"
                           xFract="0.25099763"
                           y3="6.33139"
                           yFract="0.75016469"
                           z3="6.37388"
                           zFract="0.28685329"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00208"
                           xFract="-0.00024645"
                           y3="4.21702"
                           yFract="0.49964692"
                           z3="6.34333"
                           zFract="0.2854784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11339"
                           xFract="0.25040166"
                           y3="4.22667"
                           yFract="0.50079028"
                           z3="4.21349"
                           zFract="0.18962601"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32507"
                           xFract="0.74941588"
                           y3="4.22217"
                           yFract="0.50025711"
                           z3="4.23751"
                           zFract="0.19070702"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21696"
                           xFract="0.49963981"
                           y3="0.00935"
                           yFract="0.00110782"
                           z3="6.38533"
                           zFract="0.28736859"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30163"
                           xFract="0.74663863"
                           y3="-0.00058"
                           yFract="-0.00006872"
                           z3="4.20623"
                           zFract="0.18929928"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01479"
                           xFract="0.00175237"
                           y3="2.10668"
                           yFract="0.24960664"
                           z3="4.21106"
                           zFract="0.18951665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00734"
                           xFract="-0.00086967"
                           y3="2.08445"
                           yFract="0.24697275"
                           z3="8.46278"
                           zFract="0.38086319"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00529"
                           xFract="0.00062678"
                           y3="6.33089"
                           yFract="0.75010545"
                           z3="4.22156"
                           zFract="0.1899892"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20961"
                           xFract="0.49876896"
                           y3="4.21587"
                           yFract="0.49951066"
                           z3="6.35164"
                           zFract="0.28585239"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13275"
                           xFract="0.2526955"
                           y3="4.2182"
                           yFract="0.49978673"
                           z3="8.45846"
                           zFract="0.38066877"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00517"
                           xFract="0.00061256"
                           y3="0.01067"
                           yFract="0.00126422"
                           z3="6.35188"
                           zFract="0.28586319"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0115"
                           xFract="-0.00136256"
                           y3="2.10278"
                           yFract="0.24914455"
                           z3="6.30394"
                           zFract="0.28370567"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.12469"
                           xFract="0.25174052"
                           y3="0.16729"
                           yFract="0.01982109"
                           z3="6.34036"
                           zFract="0.28534473"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.09514"
                           xFract="0.01127251"
                           y3="0.03027"
                           yFract="0.00358649"
                           z3="4.22661"
                           zFract="0.19021647"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0138"
                           xFract="0.00163507"
                           y3="-0.00612"
                           yFract="-0.00072512"
                           z3="8.53126"
                           zFract="0.38394509"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.26333"
                           xFract="0.26816706"
                           y3="2.07558"
                           yFract="0.2459218"
                           z3="4.33761"
                           zFract="0.19521197"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15618"
                           xFract="0.25547156"
                           y3="2.07351"
                           yFract="0.24567654"
                           z3="8.37727"
                           zFract="0.37701485"/>
                     <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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                           xFract="0.50056517"
                           y3="2.10693"
                           yFract="0.24963626"
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                           zFract="0.28220972"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.749391"
                           y3="0.00586"
                           yFract="0.00069431"
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                           zFract="0.28533078"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49083294"
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                           zFract="0.18714131"/>
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                           xFract="0.49841825"
                           y3="0.01189"
                           yFract="0.00140877"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.73329502"
                           y3="2.08017"
                           yFract="0.24646564"
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                           x3="6.29478"
                           xFract="0.74582701"
                           y3="2.10141"
                           yFract="0.24898223"
                           z3="8.42838"
                           zFract="0.37931503"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00474052"
                           y3="6.34593"
                           yFract="0.75188744"
                           z3="6.35581"
                           zFract="0.28604005"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10918"
                           xFract="0.24990284"
                           y3="4.05801"
                           yFract="0.48080687"
                           z3="6.29508"
                           zFract="0.28330693"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="4.19003"
                           yFract="0.49644905"
                           z3="4.24646"
                           zFract="0.19110981"/>
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                           x3="-0.00416"
                           xFract="-0.00049289"
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                           yFract="0.50311137"
                           z3="8.54497"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
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                     <bond atomRefs2="a37 a68" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.23183"
                           xFract="0.50140166"
                           y3="2.0572"
                           yFract="0.24374408"
                           z3="8.44073"
                           zFract="0.37987084"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31212"
                           xFract="0.74788152"
                           y3="-0.00894"
                           yFract="-0.00105924"
                           z3="8.41681"
                           zFract="0.37879433"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20332"
                           xFract="0.4980237"
                           y3="2.06639"
                           yFract="0.24483294"
                           z3="4.23362"
                           zFract="0.19053195"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22884"
                           xFract="0.50104739"
                           y3="6.36156"
                           yFract="0.75373934"
                           z3="8.37403"
                           zFract="0.37686904"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.14819"
                           xFract="0.25452488"
                           y3="-0.02956"
                           yFract="-0.00350237"
                           z3="8.3828"
                           zFract="0.37726373"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10806"
                           xFract="0.24977014"
                           y3="2.10231"
                           yFract="0.24908886"
                           z3="6.33924"
                           zFract="0.28529433"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21255"
                           xFract="0.4991173"
                           y3="6.34971"
                           yFract="0.75233531"
                           z3="4.19381"
                           zFract="0.18874032"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32139"
                           xFract="0.74897986"
                           y3="6.33636"
                           yFract="0.75075355"
                           z3="6.35204"
                           zFract="0.28587039"/>
                     <atom elementType="Mg"
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                           x3="2.12948"
                           xFract="0.25230806"
                           y3="0.01941"
                           yFract="0.00229976"
                           z3="4.20313"
                           zFract="0.18915977"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29658"
                           xFract="0.74604028"
                           y3="4.21613"
                           yFract="0.49954147"
                           z3="8.42832"
                           zFract="0.37931233"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32476"
                           xFract="0.74937915"
                           y3="2.10163"
                           yFract="0.24900829"
                           z3="6.30724"
                           zFract="0.28385419"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.00668"
                           xFract="0.00079147"
                           y3="6.36243"
                           yFract="0.75384242"
                           z3="8.40794"
                           zFract="0.37839514"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12218"
                           xFract="0.25144313"
                           y3="6.33148"
                           yFract="0.75017536"
                           z3="6.37671"
                           zFract="0.28698065"/>
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                           id="a22"
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                           xFract="-0.00055095"
                           y3="4.2176"
                           yFract="0.49971564"
                           z3="6.35753"
                           zFract="0.28611746"/>
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                           id="a23"
                           x3="2.11821"
                           xFract="0.25097275"
                           y3="4.2289"
                           yFract="0.5010545"
                           z3="4.21118"
                           zFract="0.18952205"/>
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                           id="a24"
                           x3="6.31823"
                           xFract="0.74860545"
                           y3="4.22114"
                           yFract="0.50013507"
                           z3="4.24398"
                           zFract="0.1909982"/>
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                           x3="4.21674"
                           xFract="0.49961374"
                           y3="0.00847"
                           yFract="0.00100355"
                           z3="6.38548"
                           zFract="0.28737534"/>
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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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                           id="a27"
                           x3="6.29523"
                           xFract="0.74588033"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="4.20747"
                           zFract="0.18935509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01903"
                           xFract="0.00225474"
                           y3="2.10343"
                           yFract="0.24922156"
                           z3="4.20913"
                           zFract="0.18942979"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00865"
                           xFract="-0.00102488"
                           y3="2.08389"
                           yFract="0.2469064"
                           z3="8.46801"
                           zFract="0.38109856"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00105095"
                           y3="6.33475"
                           yFract="0.7505628"
                           z3="4.22554"
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                     <bond atomRefs2="a30 a51" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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>
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                           id="a1"
                           x3="4.23173"
                           xFract="0.50138981"
                           y3="2.06734"
                           yFract="0.2449455"
                           z3="8.4416"
                           zFract="0.37990999"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32205"
                           xFract="0.74905806"
                           y3="-0.00607"
                           yFract="-0.00071919"
                           z3="8.42358"
                           zFract="0.37909901"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22669"
                           xFract="0.50079265"
                           y3="2.07588"
                           yFract="0.24595735"
                           z3="4.2389"
                           zFract="0.19076958"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23235"
                           xFract="0.50146327"
                           y3="6.35674"
                           yFract="0.75316825"
                           z3="8.40826"
                           zFract="0.37840954"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.14638"
                           xFract="0.25431043"
                           y3="-0.0240"
                           yFract="-0.0028436"
                           z3="8.40114"
                           zFract="0.37808911"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12509"
                           xFract="0.25178791"
                           y3="2.12003"
                           yFract="0.25118839"
                           z3="6.33965"
                           zFract="0.28531278"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21754"
                           xFract="0.49970853"
                           y3="6.3483"
                           yFract="0.75216825"
                           z3="4.20555"
                           zFract="0.18926868"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32034"
                           xFract="0.74885545"
                           y3="6.33775"
                           yFract="0.75091825"
                           z3="6.33199"
                           zFract="0.28496805"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13103"
                           xFract="0.25249171"
                           y3="0.02064"
                           yFract="0.0024455"
                           z3="4.21013"
                           zFract="0.1894748"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29709"
                           xFract="0.74610071"
                           y3="4.21004"
                           yFract="0.49881991"
                           z3="8.45185"
                           zFract="0.38037129"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31937"
                           xFract="0.74874052"
                           y3="2.10269"
                           yFract="0.24913389"
                           z3="6.30338"
                           zFract="0.28368047"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00653"
                           xFract="0.0007737"
                           y3="6.35896"
                           yFract="0.75343128"
                           z3="8.43437"
                           zFract="0.37958461"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12527"
                           xFract="0.25180924"
                           y3="6.32751"
                           yFract="0.74970498"
                           z3="6.36676"
                           zFract="0.28653285"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00026"
                           xFract="0.00003081"
                           y3="4.21585"
                           yFract="0.49950829"
                           z3="6.38272"
                           zFract="0.28725113"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11916"
                           xFract="0.25108531"
                           y3="4.22699"
                           yFract="0.5008282"
                           z3="4.21339"
                           zFract="0.18962151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31431"
                           xFract="0.748141"
                           y3="4.21794"
                           yFract="0.49975592"
                           z3="4.24219"
                           zFract="0.19091764"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22187"
                           xFract="0.50022156"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="6.36887"
                           zFract="0.28662781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2951"
                           xFract="0.74586493"
                           y3="0.00191"
                           yFract="0.0002263"
                           z3="4.2191"
                           zFract="0.18987849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02554"
                           xFract="0.00302607"
                           y3="2.10849"
                           yFract="0.24982109"
                           z3="4.21395"
                           zFract="0.18964671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01119"
                           xFract="-0.00132583"
                           y3="2.09029"
                           yFract="0.24766469"
                           z3="8.47097"
                           zFract="0.38123177"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01183"
                           xFract="0.00140166"
                           y3="6.33769"
                           yFract="0.75091114"
                           z3="4.23023"
                           zFract="0.19037939"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20081"
                           xFract="0.4977263"
                           y3="4.20913"
                           yFract="0.49871209"
                           z3="6.35719"
                           zFract="0.28610216"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12317"
                           xFract="0.25156043"
                           y3="4.21788"
                           yFract="0.49974882"
                           z3="8.47133"
                           zFract="0.38124797"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00348"
                           xFract="0.00041232"
                           y3="0.01533"
                           yFract="0.00181635"
                           z3="6.35861"
                           zFract="0.28616607"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03845"
                           xFract="-0.00455569"
                           y3="2.09572"
                           yFract="0.24830806"
                           z3="6.30579"
                           zFract="0.28378893"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.12539"
                           xFract="0.25182346"
                           y3="0.18074"
                           yFract="0.02141469"
                           z3="6.34498"
                           zFract="0.28555266"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.08617"
                           xFract="0.01020972"
                           y3="0.06941"
                           yFract="0.00822393"
                           z3="4.22742"
                           zFract="0.19025293"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01037"
                           xFract="0.00122867"
                           y3="0.00877"
                           yFract="0.0010391"
                           z3="8.54793"
                           zFract="0.38469532"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.3040"
                           xFract="0.27298578"
                           y3="2.08947"
                           yFract="0.24756754"
                           z3="4.36205"
                           zFract="0.19631188"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16353"
                           xFract="0.25634242"
                           y3="2.07615"
                           yFract="0.24598934"
                           z3="8.34185"
                           zFract="0.37542079"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.25353"
                           xFract="0.50397275"
                           y3="2.1003"
                           yFract="0.24885071"
                           z3="6.27755"
                           zFract="0.282518"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.23199"
                           xFract="0.50142062"
                           y3="2.06854"
                           yFract="0.24508768"
                           z3="8.44182"
                           zFract="0.37991989"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32128"
                           xFract="0.74896682"
                           y3="-0.00279"
                           yFract="-0.00033057"
                           z3="8.42354"
                           zFract="0.37909721"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21094"
                           xFract="0.49892654"
                           y3="2.07937"
                           yFract="0.24637085"
                           z3="4.23687"
                           zFract="0.19067822"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23471"
                           xFract="0.50174289"
                           y3="6.36164"
                           yFract="0.75374882"
                           z3="8.41717"
                           zFract="0.37881053"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.15303"
                           xFract="0.25509834"
                           y3="-0.01744"
                           yFract="-0.00206635"
                           z3="8.40524"
                           zFract="0.37827363"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12797"
                           xFract="0.25212915"
                           y3="2.09514"
                           yFract="0.24823934"
                           z3="6.3396"
                           zFract="0.28531053"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21911"
                           xFract="0.49989455"
                           y3="6.34582"
                           yFract="0.75187441"
                           z3="4.20617"
                           zFract="0.18929658"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32141"
                           xFract="0.74898223"
                           y3="6.3343"
                           yFract="0.75050948"
                           z3="6.3305"
                           zFract="0.28490099"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13352"
                           xFract="0.25278673"
                           y3="0.02764"
                           yFract="0.00327488"
                           z3="4.21568"
                           zFract="0.18972457"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29511"
                           xFract="0.74586611"
                           y3="4.20628"
                           yFract="0.49837441"
                           z3="8.45619"
                           zFract="0.38056661"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32175"
                           xFract="0.74902251"
                           y3="2.10497"
                           yFract="0.24940403"
                           z3="6.3046"
                           zFract="0.28373537"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00539"
                           xFract="0.00063863"
                           y3="6.36041"
                           yFract="0.75360308"
                           z3="8.44067"
                           zFract="0.37986814"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1233"
                           xFract="0.25157583"
                           y3="6.32724"
                           yFract="0.74967299"
                           z3="6.36437"
                           zFract="0.28642529"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0004"
                           xFract="0.00004739"
                           y3="4.21488"
                           yFract="0.49939336"
                           z3="6.38991"
                           zFract="0.28757471"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11495"
                           xFract="0.25058649"
                           y3="4.22261"
                           yFract="0.50030924"
                           z3="4.21549"
                           zFract="0.18971602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31972"
                           xFract="0.74878199"
                           y3="4.2155"
                           yFract="0.49946682"
                           z3="4.24082"
                           zFract="0.19085599"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22214"
                           xFract="0.50025355"
                           y3="0.0084"
                           yFract="0.00099526"
                           z3="6.37102"
                           zFract="0.28672457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30144"
                           xFract="0.74661611"
                           y3="0.00396"
                           yFract="0.00046919"
                           z3="4.21865"
                           zFract="0.18985824"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02708"
                           xFract="0.00320853"
                           y3="2.11499"
                           yFract="0.25059123"
                           z3="4.21836"
                           zFract="0.18984518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01291"
                           xFract="-0.00152962"
                           y3="2.09122"
                           yFract="0.24777488"
                           z3="8.46891"
                           zFract="0.38113906"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00944"
                           xFract="0.00111848"
                           y3="6.3351"
                           yFract="0.75060427"
                           z3="4.2306"
                           zFract="0.19039604"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20092"
                           xFract="0.49773934"
                           y3="4.20783"
                           yFract="0.49855806"
                           z3="6.36231"
                           zFract="0.28633258"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12229"
                           xFract="0.25145616"
                           y3="4.2166"
                           yFract="0.49959716"
                           z3="8.47725"
                           zFract="0.3815144"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="0.01932"
                           yFract="0.0022891"
                           z3="6.36352"
                           zFract="0.28638704"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0431"
                           xFract="-0.00510664"
                           y3="2.09454"
                           yFract="0.24816825"
                           z3="6.30558"
                           zFract="0.28377948"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.12908"
                           xFract="0.25226066"
                           y3="0.18123"
                           yFract="0.02147275"
                           z3="6.34573"
                           zFract="0.28558641"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.08028"
                           xFract="0.00951185"
                           y3="0.09132"
                           yFract="0.01081991"
                           z3="4.22447"
                           zFract="0.19012016"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00991"
                           xFract="0.00117417"
                           y3="0.00849"
                           yFract="0.00100592"
                           z3="8.55239"
                           zFract="0.38489604"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.31483"
                           xFract="0.27426896"
                           y3="2.09733"
                           yFract="0.24849882"
                           z3="4.3638"
                           zFract="0.19639064"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16296"
                           xFract="0.25627488"
                           y3="2.07752"
                           yFract="0.24615166"
                           z3="8.33563"
                           zFract="0.37514086"/>
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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="0.50480806"
                           y3="2.09654"
                           yFract="0.24840521"
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                           zFract="0.28301215"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74884242"
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                           yFract="-0.00071327"
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                           zFract="0.28483573"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
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                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
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                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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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                           x3="4.23366"
                           xFract="0.50161848"
                           y3="2.06732"
                           yFract="0.24494313"
                           z3="8.44105"
                           zFract="0.37988524"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31556"
                           xFract="0.7482891"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="8.42076"
                           zFract="0.3789721"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21937"
                           xFract="0.49992536"
                           y3="2.08015"
                           yFract="0.24646327"
                           z3="4.23472"
                           zFract="0.19058146"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23879"
                           xFract="0.5022263"
                           y3="6.37184"
                           yFract="0.75495735"
                           z3="8.4163"
                           zFract="0.37877138"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.16483"
                           xFract="0.25649645"
                           y3="-0.01213"
                           yFract="-0.0014372"
                           z3="8.4064"
                           zFract="0.37832583"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1269"
                           xFract="0.25200237"
                           y3="2.10352"
                           yFract="0.24923223"
                           z3="6.34085"
                           zFract="0.28536679"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21957"
                           xFract="0.49994905"
                           y3="6.34411"
                           yFract="0.7516718"
                           z3="4.20315"
                           zFract="0.18916067"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32373"
                           xFract="0.74925711"
                           y3="6.32958"
                           yFract="0.74995024"
                           z3="6.33909"
                           zFract="0.28528758"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13412"
                           xFract="0.25285782"
                           y3="0.03379"
                           yFract="0.00400355"
                           z3="4.21733"
                           zFract="0.18979883"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29359"
                           xFract="0.74568602"
                           y3="4.20475"
                           yFract="0.49819313"
                           z3="8.45642"
                           zFract="0.38057696"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32534"
                           xFract="0.74944787"
                           y3="2.10686"
                           yFract="0.24962796"
                           z3="6.30571"
                           zFract="0.28378533"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00303"
                           xFract="0.000359"
                           y3="6.36239"
                           yFract="0.75383768"
                           z3="8.44296"
                           zFract="0.3799712"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11859"
                           xFract="0.25101777"
                           y3="6.32657"
                           yFract="0.7495936"
                           z3="6.36403"
                           zFract="0.28640999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="4.21449"
                           yFract="0.49934716"
                           z3="6.39557"
                           zFract="0.28782943"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10917"
                           xFract="0.24990166"
                           y3="4.21787"
                           yFract="0.49974763"
                           z3="4.22057"
                           zFract="0.18994464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32606"
                           xFract="0.74953318"
                           y3="4.21121"
                           yFract="0.49895853"
                           z3="4.24041"
                           zFract="0.19083753"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22469"
                           xFract="0.50055569"
                           y3="0.00401"
                           yFract="0.00047512"
                           z3="6.38168"
                           zFract="0.28720432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30817"
                           xFract="0.74741351"
                           y3="0.00811"
                           yFract="0.0009609"
                           z3="4.21479"
                           zFract="0.18968452"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02514"
                           xFract="0.00297867"
                           y3="2.12074"
                           yFract="0.25127251"
                           z3="4.2210"
                           zFract="0.189964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01444"
                           xFract="-0.0017109"
                           y3="2.09134"
                           yFract="0.2477891"
                           z3="8.46772"
                           zFract="0.38108551"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0055"
                           xFract="0.00065166"
                           y3="6.33085"
                           yFract="0.75010071"
                           z3="4.2310"
                           zFract="0.19041404"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20103"
                           xFract="0.49775237"
                           y3="4.20696"
                           yFract="0.49845498"
                           z3="6.37023"
                           zFract="0.28668902"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12384"
                           xFract="0.25163981"
                           y3="4.21401"
                           yFract="0.49929028"
                           z3="8.48205"
                           zFract="0.38173042"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00589"
                           xFract="0.00069787"
                           y3="0.02104"
                           yFract="0.00249289"
                           z3="6.37163"
                           zFract="0.28675203"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
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                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
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                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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="Ni"
                           id="a1"
                           x3="4.23758"
                           xFract="0.50208294"
                           y3="2.06583"
                           yFract="0.24476659"
                           z3="8.43974"
                           zFract="0.37982628"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3095"
                           xFract="0.74757109"
                           y3="0.00213"
                           yFract="0.00025237"
                           z3="8.42098"
                           zFract="0.378982"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22806"
                           xFract="0.50095498"
                           y3="2.07703"
                           yFract="0.2460936"
                           z3="4.24018"
                           zFract="0.19082718"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24479"
                           xFract="0.5029372"
                           y3="6.38316"
                           yFract="0.75629858"
                           z3="8.41421"
                           zFract="0.37867732"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.17576"
                           xFract="0.25779147"
                           y3="-0.0096"
                           yFract="-0.00113744"
                           z3="8.40494"
                           zFract="0.37826013"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12795"
                           xFract="0.25212678"
                           y3="2.10208"
                           yFract="0.24906161"
                           z3="6.34265"
                           zFract="0.28544779"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22113"
                           xFract="0.50013389"
                           y3="6.34667"
                           yFract="0.75197512"
                           z3="4.20301"
                           zFract="0.18915437"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="6.32737"
                           yFract="0.74968839"
                           z3="6.34862"
                           zFract="0.28571647"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13175"
                           xFract="0.25257701"
                           y3="0.03776"
                           yFract="0.00447393"
                           z3="4.21814"
                           zFract="0.18983528"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29559"
                           xFract="0.74592299"
                           y3="4.20606"
                           yFract="0.49834834"
                           z3="8.46088"
                           zFract="0.38077768"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32739"
                           xFract="0.74969076"
                           y3="2.10719"
                           yFract="0.24966706"
                           z3="6.30909"
                           zFract="0.28393744"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00165"
                           xFract="0.0001955"
                           y3="6.3632"
                           yFract="0.75393365"
                           z3="8.45025"
                           zFract="0.38029928"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11518"
                           xFract="0.25061374"
                           y3="6.32662"
                           yFract="0.74959953"
                           z3="6.36044"
                           zFract="0.28624842"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00112"
                           xFract="0.0001327"
                           y3="4.21589"
                           yFract="0.49951303"
                           z3="6.40643"
                           zFract="0.28831818"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10775"
                           xFract="0.24973341"
                           y3="4.2147"
                           yFract="0.49937204"
                           z3="4.22583"
                           zFract="0.19018137"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32687"
                           xFract="0.74962915"
                           y3="4.20961"
                           yFract="0.49876896"
                           z3="4.24176"
                           zFract="0.19089829"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22717"
                           xFract="0.50084953"
                           y3="0.00118"
                           yFract="0.00013981"
                           z3="6.3919"
                           zFract="0.28766427"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31047"
                           xFract="0.74768602"
                           y3="0.00898"
                           yFract="0.00106398"
                           z3="4.21526"
                           zFract="0.18970567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02372"
                           xFract="0.00281043"
                           y3="2.11926"
                           yFract="0.25109716"
                           z3="4.22027"
                           zFract="0.18993114"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01561"
                           xFract="-0.00184953"
                           y3="2.09186"
                           yFract="0.24785071"
                           z3="8.47326"
                           zFract="0.38133483"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00247"
                           xFract="0.00029265"
                           y3="6.32863"
                           yFract="0.74983768"
                           z3="4.23303"
                           zFract="0.1905054"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20102"
                           xFract="0.49775118"
                           y3="4.20645"
                           yFract="0.49839455"
                           z3="6.37854"
                           zFract="0.28706301"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12397"
                           xFract="0.25165521"
                           y3="4.21238"
                           yFract="0.49909716"
                           z3="8.48974"
                           zFract="0.38207651"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00963"
                           xFract="0.001141"
                           y3="0.02053"
                           yFract="0.00243246"
                           z3="6.38188"
                           zFract="0.28721332"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03441"
                           xFract="-0.00407701"
                           y3="2.08978"
                           yFract="0.24760427"
                           z3="6.30737"
                           zFract="0.28386004"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1429"
                           xFract="0.2538981"
                           y3="0.17673"
                           yFract="0.02093957"
                           z3="6.34632"
                           zFract="0.28561296"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.09316"
                           xFract="0.01103791"
                           y3="0.12331"
                           yFract="0.01461019"
                           z3="4.22625"
                           zFract="0.19020027"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01247"
                           xFract="0.00147749"
                           y3="0.00773"
                           yFract="0.00091588"
                           z3="8.56287"
                           zFract="0.38536769"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.31868"
                           xFract="0.27472512"
                           y3="2.10328"
                           yFract="0.24920379"
                           z3="4.37005"
                           zFract="0.19667192"/>
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                           xFract="0.25582109"
                           y3="2.06956"
                           yFract="0.24520853"
                           z3="8.33667"
                           zFract="0.37518767"/>
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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="0.50473815"
                           y3="2.08473"
                           yFract="0.24700592"
                           z3="6.31089"
                           zFract="0.28401845"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74800829"
                           y3="-0.01389"
                           yFract="-0.00164573"
                           z3="6.34403"
                           zFract="0.2855099"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49196564"
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                           yFract="-0.00308531"
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                           zFract="0.18480558"/>
                     <atom elementType="O"
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                           xFract="0.49930924"
                           y3="0.00181"
                           yFract="0.00021445"
                           z3="8.6362"
                           zFract="0.38866787"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.72841114"
                           y3="2.04366"
                           yFract="0.24213981"
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                           zFract="0.18916967"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.2993"
                           xFract="0.74636256"
                           y3="2.1041"
                           yFract="0.24930095"
                           z3="8.42107"
                           zFract="0.37898605"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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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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                           yFract="0.24960664"
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24069"
                           xFract="0.50245142"
                           y3="2.06485"
                           yFract="0.24465047"
                           z3="8.43878"
                           zFract="0.37978308"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30578"
                           xFract="0.74713033"
                           y3="0.00316"
                           yFract="0.00037441"
                           z3="8.42214"
                           zFract="0.3790342"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23333"
                           xFract="0.50157938"
                           y3="2.07382"
                           yFract="0.24571327"
                           z3="4.24606"
                           zFract="0.19109181"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.24902"
                           xFract="0.50343839"
                           y3="6.39029"
                           yFract="0.75714336"
                           z3="8.41255"
                           zFract="0.37860261"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.18195"
                           xFract="0.25852488"
                           y3="-0.00906"
                           yFract="-0.00107346"
                           z3="8.40317"
                           zFract="0.37818047"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12931"
                           xFract="0.25228791"
                           y3="2.09781"
                           yFract="0.24855569"
                           z3="6.34391"
                           zFract="0.2855045"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22244"
                           xFract="0.5002891"
                           y3="6.34967"
                           yFract="0.75233057"
                           z3="4.20392"
                           zFract="0.18919532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32853"
                           xFract="0.74982583"
                           y3="6.32692"
                           yFract="0.74963507"
                           z3="6.35462"
                           zFract="0.2859865"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12932"
                           xFract="0.2522891"
                           y3="0.03936"
                           yFract="0.00466351"
                           z3="4.21832"
                           zFract="0.18984338"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29801"
                           xFract="0.74620972"
                           y3="4.20782"
                           yFract="0.49855687"
                           z3="8.46499"
                           zFract="0.38096265"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32808"
                           xFract="0.74977251"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="6.31189"
                           zFract="0.28406346"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="6.36328"
                           yFract="0.75394313"
                           z3="8.45632"
                           zFract="0.38057246"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11361"
                           xFract="0.25042773"
                           y3="6.3269"
                           yFract="0.7496327"
                           z3="6.35719"
                           zFract="0.28610216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00163"
                           xFract="0.00019313"
                           y3="4.21733"
                           yFract="0.49968365"
                           z3="6.41468"
                           zFract="0.28868947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10841"
                           xFract="0.24981161"
                           y3="4.21335"
                           yFract="0.49921209"
                           z3="4.22903"
                           zFract="0.19032538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32543"
                           xFract="0.74945853"
                           y3="4.20959"
                           yFract="0.49876659"
                           z3="4.24317"
                           zFract="0.19096175"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22863"
                           xFract="0.50102251"
                           y3="0.00005"
                           yFract="0.00000592"
                           z3="6.39782"
                           zFract="0.28793069"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3103"
                           xFract="0.74766588"
                           y3="0.00835"
                           yFract="0.00098934"
                           z3="4.21705"
                           zFract="0.18978623"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02305"
                           xFract="0.00273104"
                           y3="2.11586"
                           yFract="0.25069431"
                           z3="4.21868"
                           zFract="0.18985959"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01618"
                           xFract="-0.00191706"
                           y3="2.09231"
                           yFract="0.24790403"
                           z3="8.47888"
                           zFract="0.38158776"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00099"
                           xFract="0.0001173"
                           y3="6.32801"
                           yFract="0.74976422"
                           z3="4.2348"
                           zFract="0.19058506"/>
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                           id="a35"
                           x3="4.20097"
                           xFract="0.49774526"
                           y3="4.20627"
                           yFract="0.49837322"
                           z3="6.38362"
                           zFract="0.28729163"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12356"
                           xFract="0.25160664"
                           y3="4.21174"
                           yFract="0.49902133"
                           z3="8.49531"
                           zFract="0.38232718"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.00152725"
                           y3="0.01945"
                           yFract="0.0023045"
                           z3="6.38871"
                           zFract="0.2875207"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00358412"
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                           yFract="0.24739455"
                           z3="6.30902"
                           zFract="0.28393429"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25452133"
                           y3="0.18219"
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                           z3="6.34779"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.19033258"/>
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                     <bond atomRefs2="a32 a47" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
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                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
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                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
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                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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="4.24222"
                           xFract="0.5026327"
                           y3="2.06279"
                           yFract="0.2444064"
                           z3="8.44103"
                           zFract="0.37988434"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30345"
                           xFract="0.74685427"
                           y3="0.00524"
                           yFract="0.00062085"
                           z3="8.42837"
                           zFract="0.37931458"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22544"
                           xFract="0.50064455"
                           y3="2.07263"
                           yFract="0.24557227"
                           z3="4.24875"
                           zFract="0.19121287"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2502"
                           xFract="0.5035782"
                           y3="6.39383"
                           yFract="0.7575628"
                           z3="8.41673"
                           zFract="0.37879073"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.18579"
                           xFract="0.25897986"
                           y3="-0.00912"
                           yFract="-0.00108057"
                           z3="8.40526"
                           zFract="0.37827453"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1288"
                           xFract="0.25222749"
                           y3="2.10292"
                           yFract="0.24916114"
                           z3="6.34556"
                           zFract="0.28557876"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22434"
                           xFract="0.50051422"
                           y3="6.35248"
                           yFract="0.75266351"
                           z3="4.20739"
                           zFract="0.18935149"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33005"
                           xFract="0.75000592"
                           y3="6.32877"
                           yFract="0.74985427"
                           z3="6.35457"
                           zFract="0.28598425"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13205"
                           xFract="0.25261256"
                           y3="0.04056"
                           yFract="0.00480569"
                           z3="4.21766"
                           zFract="0.18981368"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.29975"
                           xFract="0.74641588"
                           y3="4.20899"
                           yFract="0.4986955"
                           z3="8.47005"
                           zFract="0.38119037"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33141"
                           xFract="0.75016706"
                           y3="2.10537"
                           yFract="0.24945142"
                           z3="6.31443"
                           zFract="0.28417777"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00432"
                           xFract="0.00051185"
                           y3="6.36505"
                           yFract="0.75415284"
                           z3="8.46129"
                           zFract="0.38079613"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11347"
                           xFract="0.25041114"
                           y3="6.32619"
                           yFract="0.74954858"
                           z3="6.35468"
                           zFract="0.2859892"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00403"
                           xFract="0.00047749"
                           y3="4.21632"
                           yFract="0.49956398"
                           z3="6.42196"
                           zFract="0.2890171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11084"
                           xFract="0.25009953"
                           y3="4.21282"
                           yFract="0.49914929"
                           z3="4.23074"
                           zFract="0.19040234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32526"
                           xFract="0.74943839"
                           y3="4.21204"
                           yFract="0.49905687"
                           z3="4.24434"
                           zFract="0.1910144"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23038"
                           xFract="0.50122986"
                           y3="0.0011"
                           yFract="0.00013033"
                           z3="6.39955"
                           zFract="0.28800855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31022"
                           xFract="0.7476564"
                           y3="0.0075"
                           yFract="0.00088863"
                           z3="4.22281"
                           zFract="0.19004545"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0236"
                           xFract="0.00279621"
                           y3="2.11865"
                           yFract="0.25102488"
                           z3="4.21945"
                           zFract="0.18989424"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01475"
                           xFract="-0.00174763"
                           y3="2.09213"
                           yFract="0.2478827"
                           z3="8.48651"
                           zFract="0.38193114"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00098"
                           xFract="-0.00011611"
                           y3="6.32762"
                           yFract="0.74971801"
                           z3="4.23435"
                           zFract="0.19056481"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.19931"
                           xFract="0.49754858"
                           y3="4.20601"
                           yFract="0.49834242"
                           z3="6.38815"
                           zFract="0.2874955"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12424"
                           xFract="0.2516872"
                           y3="4.21241"
                           yFract="0.49910071"
                           z3="8.50026"
                           zFract="0.38254995"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01536"
                           xFract="0.00181991"
                           y3="0.02011"
                           yFract="0.0023827"
                           z3="6.39453"
                           zFract="0.28778263"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02804"
                           xFract="-0.00332227"
                           y3="2.08606"
                           yFract="0.24716351"
                           z3="6.31031"
                           zFract="0.28399235"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.15631"
                           xFract="0.25548697"
                           y3="0.18298"
                           yFract="0.02168009"
                           z3="6.34978"
                           zFract="0.28576868"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.10195"
                           xFract="0.01207938"
                           y3="0.12428"
                           yFract="0.01472512"
                           z3="4.23253"
                           zFract="0.1904829"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0120"
                           xFract="0.0014218"
                           y3="0.00843"
                           yFract="0.00099882"
                           z3="8.56635"
                           zFract="0.3855243"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.33139"
                           xFract="0.27623104"
                           y3="2.10783"
                           yFract="0.24974289"
                           z3="4.3734"
                           zFract="0.19682268"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15717"
                           xFract="0.25558886"
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                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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="Ni"
                           id="a1"
                           x3="4.24279"
                           xFract="0.50270024"
                           y3="2.05774"
                           yFract="0.24380806"
                           z3="8.44793"
                           zFract="0.38019487"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3005"
                           xFract="0.74650474"
                           y3="0.00718"
                           yFract="0.00085071"
                           z3="8.44075"
                           zFract="0.37987174"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2312"
                           xFract="0.50132701"
                           y3="2.07357"
                           yFract="0.24568365"
                           z3="4.25045"
                           zFract="0.19128938"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25053"
                           xFract="0.5036173"
                           y3="6.39664"
                           yFract="0.75789573"
                           z3="8.42671"
                           zFract="0.37923987"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19055"
                           xFract="0.25954384"
                           y3="-0.00831"
                           yFract="-0.0009846"
                           z3="8.41219"
                           zFract="0.37858641"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12899"
                           xFract="0.25225"
                           y3="2.10191"
                           yFract="0.24904147"
                           z3="6.35065"
                           zFract="0.28580783"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22636"
                           xFract="0.50075355"
                           y3="6.35426"
                           yFract="0.75287441"
                           z3="4.21193"
                           zFract="0.18955581"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33214"
                           xFract="0.75025355"
                           y3="6.33081"
                           yFract="0.75009597"
                           z3="6.35377"
                           zFract="0.28594824"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13616"
                           xFract="0.25309953"
                           y3="0.04032"
                           yFract="0.00477725"
                           z3="4.21753"
                           zFract="0.18980783"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30155"
                           xFract="0.74662915"
                           y3="4.21082"
                           yFract="0.49891232"
                           z3="8.47613"
                           zFract="0.381464"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3373"
                           xFract="0.75086493"
                           y3="2.10448"
                           yFract="0.24934597"
                           z3="6.31652"
                           zFract="0.28427183"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00982"
                           xFract="0.00116351"
                           y3="6.36812"
                           yFract="0.75451659"
                           z3="8.46507"
                           zFract="0.38096625"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11307"
                           xFract="0.25036374"
                           y3="6.32496"
                           yFract="0.74940284"
                           z3="6.35272"
                           zFract="0.28590099"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00676"
                           xFract="0.00080095"
                           y3="4.21402"
                           yFract="0.49929147"
                           z3="6.4309"
                           zFract="0.28941944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11378"
                           xFract="0.25044787"
                           y3="4.21416"
                           yFract="0.49930806"
                           z3="4.2310"
                           zFract="0.19041404"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32676"
                           xFract="0.74961611"
                           y3="4.21466"
                           yFract="0.4993673"
                           z3="4.24723"
                           zFract="0.19114446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2338"
                           xFract="0.50163507"
                           y3="0.0045"
                           yFract="0.00053318"
                           z3="6.39903"
                           zFract="0.28798515"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31118"
                           xFract="0.74777014"
                           y3="0.00885"
                           yFract="0.00104858"
                           z3="4.23146"
                           zFract="0.19043474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02464"
                           xFract="0.00291943"
                           y3="2.12265"
                           yFract="0.25149882"
                           z3="4.2230"
                           zFract="0.19005401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.01105"
                           xFract="-0.00130924"
                           y3="2.09188"
                           yFract="0.24785308"
                           z3="8.49753"
                           zFract="0.38242709"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00252"
                           xFract="-0.00029858"
                           y3="6.32777"
                           yFract="0.74973578"
                           z3="4.23294"
                           zFract="0.19050135"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.1993"
                           xFract="0.49754739"
                           y3="4.20578"
                           yFract="0.49831517"
                           z3="6.39422"
                           zFract="0.28776868"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12558"
                           xFract="0.25184597"
                           y3="4.21471"
                           yFract="0.49937322"
                           z3="8.50734"
                           zFract="0.38286859"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01901"
                           xFract="0.00225237"
                           y3="0.02204"
                           yFract="0.00261137"
                           z3="6.39981"
                           zFract="0.28802025"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02555"
                           xFract="-0.00302725"
                           y3="2.0832"
                           yFract="0.24682464"
                           z3="6.31193"
                           zFract="0.28406526"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.16944"
                           xFract="0.25704265"
                           y3="0.18386"
                           yFract="0.02178436"
                           z3="6.35382"
                           zFract="0.2859505"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.10121"
                           xFract="0.01199171"
                           y3="0.11594"
                           yFract="0.01373697"
                           z3="4.23673"
                           zFract="0.19067192"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01113"
                           xFract="0.00131872"
                           y3="0.0081"
                           yFract="0.00095972"
                           z3="8.56697"
                           zFract="0.38555221"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.33296"
                           xFract="0.27641706"
                           y3="2.10908"
                           yFract="0.249891"
                           z3="4.37636"
                           zFract="0.1969559"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1580"
                           xFract="0.2556872"
                           y3="2.07039"
                           yFract="0.24530687"
                           z3="8.34719"
                           zFract="0.37566112"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.26654"
                           xFract="0.50551422"
                           y3="2.07282"
                           yFract="0.24559479"
                           z3="6.34063"
                           zFract="0.28535689"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30418"
                           xFract="0.74694076"
                           y3="-0.00974"
                           yFract="-0.00115403"
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                           zFract="0.28625383"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49210782"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.72812085"
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                           yFract="0.24024645"
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                           xFract="0.74726066"
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                           yFract="0.24956872"
                           z3="8.42494"
                           zFract="0.37916022"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00311019"
                           y3="6.37274"
                           yFract="0.75506398"
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                     <atom elementType="O"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09428"
                           xFract="0.24813744"
                           y3="4.02072"
                           yFract="0.47638863"
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                           zFract="0.28527858"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.05264"
                           xFract="-0.00623697"
                           y3="4.12276"
                           yFract="0.48847867"
                           z3="4.22547"
                           zFract="0.19016517"/>
                     <atom elementType="O"
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                           xFract="0.00296682"
                           y3="4.23475"
                           yFract="0.50174763"
                           z3="8.67166"
                           zFract="0.39026373"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.25146564"
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                           yFract="0.75516114"
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                           xFract="0.25286137"
                           y3="6.3775"
                           yFract="0.75562796"
                           z3="8.37548"
                           zFract="0.37693429"/>
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a34 a62" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
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                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.24269"
                           xFract="0.50268839"
                           y3="2.05467"
                           yFract="0.24344431"
                           z3="8.45231"
                           zFract="0.38039199"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.29909"
                           xFract="0.74633768"
                           y3="0.00793"
                           yFract="0.00093957"
                           z3="8.44788"
                           zFract="0.38019262"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23818"
                           xFract="0.50215403"
                           y3="2.07467"
                           yFract="0.24581398"
                           z3="4.2508"
                           zFract="0.19130513"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25038"
                           xFract="0.50359953"
                           y3="6.39753"
                           yFract="0.75800118"
                           z3="8.43274"
                           zFract="0.37951125"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19281"
                           xFract="0.25981161"
                           y3="-0.00769"
                           yFract="-0.00091114"
                           z3="8.41666"
                           zFract="0.37878758"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12931"
                           xFract="0.25228791"
                           y3="2.09941"
                           yFract="0.24874526"
                           z3="6.3539"
                           zFract="0.2859541"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22722"
                           xFract="0.50085545"
                           y3="6.35464"
                           yFract="0.75291943"
                           z3="4.21413"
                           zFract="0.18965482"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33318"
                           xFract="0.75037678"
                           y3="6.3317"
                           yFract="0.75020142"
                           z3="6.35318"
                           zFract="0.28592169"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13831"
                           xFract="0.25335427"
                           y3="0.03973"
                           yFract="0.00470735"
                           z3="4.21766"
                           zFract="0.18981368"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30231"
                           xFract="0.74671919"
                           y3="4.21179"
                           yFract="0.49902725"
                           z3="8.47895"
                           zFract="0.38159091"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34057"
                           xFract="0.75125237"
                           y3="2.10431"
                           yFract="0.24932583"
                           z3="6.31722"
                           zFract="0.28430333"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01285"
                           xFract="0.00152251"
                           y3="6.3698"
                           yFract="0.75471564"
                           z3="8.4662"
                           zFract="0.3810171"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11282"
                           xFract="0.25033412"
                           y3="6.32427"
                           yFract="0.74932109"
                           z3="6.3521"
                           zFract="0.28587309"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00798"
                           xFract="0.0009455"
                           y3="4.21266"
                           yFract="0.49913033"
                           z3="6.4351"
                           zFract="0.28960846"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11515"
                           xFract="0.25061019"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="4.23062"
                           zFract="0.19039694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32793"
                           xFract="0.74975474"
                           y3="4.21579"
                           yFract="0.49950118"
                           z3="4.24899"
                           zFract="0.19122367"/>
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                           id="a25"
                           x3="4.23576"
                           xFract="0.5018673"
                           y3="0.00668"
                           yFract="0.00079147"
                           z3="6.39804"
                           zFract="0.28794059"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31194"
                           xFract="0.74786019"
                           y3="0.01015"
                           yFract="0.00120261"
                           z3="4.23598"
                           zFract="0.19063816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02523"
                           xFract="0.00298934"
                           y3="2.12468"
                           yFract="0.25173934"
                           z3="4.22539"
                           zFract="0.19016157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00878"
                           xFract="-0.00104028"
                           y3="2.09175"
                           yFract="0.24783768"
                           z3="8.50317"
                           zFract="0.38268092"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="-0.00301"
                           xFract="-0.00035664"
                           y3="6.32801"
                           yFract="0.74976422"
                           z3="4.23204"
                           zFract="0.19046085"/>
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                           x3="4.19986"
                           xFract="0.49761374"
                           y3="4.20569"
                           yFract="0.4983045"
                           z3="6.39722"
                           zFract="0.28790369"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12635"
                           xFract="0.2519372"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="8.51095"
                           zFract="0.38303105"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0209"
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                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
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                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
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                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
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                     <bond atomRefs2="a28 a61" order="S"/>
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                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
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                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.24358"
                           xFract="0.50279384"
                           y3="2.05211"
                           yFract="0.243141"
                           z3="8.45651"
                           zFract="0.38058101"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.29867"
                           xFract="0.74628791"
                           y3="0.00626"
                           yFract="0.00074171"
                           z3="8.45034"
                           zFract="0.38030333"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2306"
                           xFract="0.50125592"
                           y3="2.07612"
                           yFract="0.24598578"
                           z3="4.25234"
                           zFract="0.19137444"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25094"
                           xFract="0.50366588"
                           y3="6.39805"
                           yFract="0.7580628"
                           z3="8.43371"
                           zFract="0.37955491"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19448"
                           xFract="0.26000948"
                           y3="-0.00757"
                           yFract="-0.00089692"
                           z3="8.42107"
                           zFract="0.37898605"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13266"
                           xFract="0.25268483"
                           y3="2.10228"
                           yFract="0.24908531"
                           z3="6.35414"
                           zFract="0.2859649"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22739"
                           xFract="0.50087559"
                           y3="6.35302"
                           yFract="0.75272749"
                           z3="4.21275"
                           zFract="0.18959271"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33329"
                           xFract="0.75038981"
                           y3="6.3310"
                           yFract="0.75011848"
                           z3="6.35666"
                           zFract="0.28607831"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13633"
                           xFract="0.25311967"
                           y3="0.03971"
                           yFract="0.00470498"
                           z3="4.21863"
                           zFract="0.18985734"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30302"
                           xFract="0.74680332"
                           y3="4.21262"
                           yFract="0.49912559"
                           z3="8.47989"
                           zFract="0.38163321"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34093"
                           xFract="0.75129502"
                           y3="2.10612"
                           yFract="0.24954028"
                           z3="6.32089"
                           zFract="0.2844685"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01199"
                           xFract="0.00142062"
                           y3="6.36953"
                           yFract="0.75468365"
                           z3="8.46458"
                           zFract="0.38094419"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11292"
                           xFract="0.25034597"
                           y3="6.32401"
                           yFract="0.74929028"
                           z3="6.35391"
                           zFract="0.28595455"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00741"
                           xFract="0.00087796"
                           y3="4.21263"
                           yFract="0.49912678"
                           z3="6.43622"
                           zFract="0.28965887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11476"
                           xFract="0.25056398"
                           y3="4.21497"
                           yFract="0.49940403"
                           z3="4.23038"
                           zFract="0.19038614"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32923"
                           xFract="0.74990877"
                           y3="4.21542"
                           yFract="0.49945735"
                           z3="4.25124"
                           zFract="0.19132493"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23842"
                           xFract="0.50218246"
                           y3="0.00721"
                           yFract="0.00085427"
                           z3="6.39689"
                           zFract="0.28788884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31283"
                           xFract="0.74796564"
                           y3="0.00939"
                           yFract="0.00111256"
                           z3="4.23502"
                           zFract="0.19059496"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02678"
                           xFract="0.00317299"
                           y3="2.12118"
                           yFract="0.25132464"
                           z3="4.22644"
                           zFract="0.19020882"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00819"
                           xFract="-0.00097038"
                           y3="2.09266"
                           yFract="0.2479455"
                           z3="8.50468"
                           zFract="0.38274887"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00198"
                           xFract="-0.0002346"
                           y3="6.32871"
                           yFract="0.74984716"
                           z3="4.23366"
                           zFract="0.19053375"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20149"
                           xFract="0.49780687"
                           y3="4.20578"
                           yFract="0.49831517"
                           z3="6.39812"
                           zFract="0.28794419"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12664"
                           xFract="0.25197156"
                           y3="4.21751"
                           yFract="0.49970498"
                           z3="8.51178"
                           zFract="0.38306841"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0212"
                           xFract="0.00251185"
                           y3="0.02244"
                           yFract="0.00265877"
                           z3="6.40074"
                           zFract="0.28806211"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02421"
                           xFract="-0.00286848"
                           y3="2.0807"
                           yFract="0.24652844"
                           z3="6.3136"
                           zFract="0.28414041"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1780"
                           xFract="0.25805687"
                           y3="0.18025"
                           yFract="0.02135664"
                           z3="6.35928"
                           zFract="0.28619622"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.10037"
                           xFract="0.01189218"
                           y3="0.11074"
                           yFract="0.01312085"
                           z3="4.23905"
                           zFract="0.19077633"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01251"
                           xFract="0.00148223"
                           y3="0.01008"
                           yFract="0.00119431"
                           z3="8.56749"
                           zFract="0.38557561"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.33058"
                           xFract="0.27613507"
                           y3="2.10938"
                           yFract="0.24992654"
                           z3="4.37922"
                           zFract="0.19708461"/>
                     <atom elementType="O"
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                           x3="2.15955"
                           xFract="0.25587085"
                           y3="2.07105"
                           yFract="0.24538507"
                           z3="8.35205"
                           zFract="0.37587984"/>
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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="4.26892"
                           xFract="0.50579621"
                           y3="2.07329"
                           yFract="0.24565047"
                           z3="6.35167"
                           zFract="0.28585374"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.29962"
                           xFract="0.74640047"
                           y3="-0.00935"
                           yFract="-0.00110782"
                           z3="6.36819"
                           zFract="0.28659721"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.15479"
                           xFract="0.4922737"
                           y3="-0.00538"
                           yFract="-0.00063744"
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                           zFract="0.18384743"/>
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                           xFract="0.50038389"
                           y3="-0.01485"
                           yFract="-0.00175948"
                           z3="8.76929"
                           zFract="0.39465752"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
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                           xFract="0.72849763"
                           y3="2.02319"
                           yFract="0.23971445"
                           z3="4.2126"
                           zFract="0.18958596"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30901"
                           xFract="0.74751303"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="8.43253"
                           zFract="0.3795018"/>
                     <atom elementType="O"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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>
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                           id="a1"
                           x3="4.24452"
                           xFract="0.50290521"
                           y3="2.04713"
                           yFract="0.24255095"
                           z3="8.46423"
                           zFract="0.38092844"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.29724"
                           xFract="0.74611848"
                           y3="0.00489"
                           yFract="0.00057938"
                           z3="8.45796"
                           zFract="0.38064626"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22684"
                           xFract="0.50081043"
                           y3="2.07851"
                           yFract="0.24626896"
                           z3="4.25431"
                           zFract="0.1914631"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25146"
                           xFract="0.50372749"
                           y3="6.39925"
                           yFract="0.75820498"
                           z3="8.4389"
                           zFract="0.37978848"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19789"
                           xFract="0.26041351"
                           y3="-0.00702"
                           yFract="-0.00083175"
                           z3="8.42908"
                           zFract="0.37934653"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13664"
                           xFract="0.2531564"
                           y3="2.10381"
                           yFract="0.24926659"
                           z3="6.35662"
                           zFract="0.28607651"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22816"
                           xFract="0.50096682"
                           y3="6.35146"
                           yFract="0.75254265"
                           z3="4.2127"
                           zFract="0.18959046"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33412"
                           xFract="0.75048815"
                           y3="6.33083"
                           yFract="0.75009834"
                           z3="6.36018"
                           zFract="0.28623672"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13557"
                           xFract="0.25302962"
                           y3="0.03928"
                           yFract="0.00465403"
                           z3="4.21981"
                           zFract="0.18991044"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30433"
                           xFract="0.74695853"
                           y3="4.21421"
                           yFract="0.49931398"
                           z3="8.48286"
                           zFract="0.38176688"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34356"
                           xFract="0.75160664"
                           y3="2.10803"
                           yFract="0.24976659"
                           z3="6.3255"
                           zFract="0.28467597"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01309"
                           xFract="0.00155095"
                           y3="6.37038"
                           yFract="0.75478436"
                           z3="8.46352"
                           zFract="0.38089649"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11285"
                           xFract="0.25033768"
                           y3="6.32324"
                           yFract="0.74919905"
                           z3="6.35553"
                           zFract="0.28602745"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00761"
                           xFract="0.00090166"
                           y3="4.21166"
                           yFract="0.49901185"
                           z3="6.44033"
                           zFract="0.28984383"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11524"
                           xFract="0.25062085"
                           y3="4.21536"
                           yFract="0.49945024"
                           z3="4.22985"
                           zFract="0.19036229"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33149"
                           xFract="0.75017654"
                           y3="4.21576"
                           yFract="0.49949763"
                           z3="4.25497"
                           zFract="0.1914928"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24276"
                           xFract="0.50269668"
                           y3="0.0093"
                           yFract="0.0011019"
                           z3="6.39492"
                           zFract="0.28780018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31435"
                           xFract="0.74814573"
                           y3="0.00942"
                           yFract="0.00111611"
                           z3="4.23702"
                           zFract="0.19068497"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.02892"
                           xFract="0.00342654"
                           y3="2.11862"
                           yFract="0.25102133"
                           z3="4.22925"
                           zFract="0.19033528"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00598"
                           xFract="-0.00070853"
                           y3="2.0936"
                           yFract="0.24805687"
                           z3="8.51021"
                           zFract="0.38299775"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00115"
                           xFract="-0.00013626"
                           y3="6.32966"
                           yFract="0.74995972"
                           z3="4.23488"
                           zFract="0.19058866"/>
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                           id="a35"
                           x3="4.20371"
                           xFract="0.49806991"
                           y3="4.20583"
                           yFract="0.49832109"
                           z3="6.40117"
                           zFract="0.28808146"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12748"
                           xFract="0.25207109"
                           y3="4.22001"
                           yFract="0.50000118"
                           z3="8.51516"
                           zFract="0.38322052"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02282"
                           xFract="0.00270379"
                           y3="0.02235"
                           yFract="0.0026481"
                           z3="6.4009"
                           zFract="0.28806931"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00274882"
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                           yFract="0.24627133"
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                           zFract="0.28420882"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25882583"
                           y3="0.17602"
                           yFract="0.02085545"
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                           zFract="0.28642619"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.19085419"/>
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                           xFract="0.0016872"
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                     <bond atomRefs2="a32 a47" order="S"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
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                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24781"
                           xFract="0.50329502"
                           y3="2.04354"
                           yFract="0.24212559"
                           z3="8.47297"
                           zFract="0.38132178"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.29852"
                           xFract="0.74627014"
                           y3="0.00442"
                           yFract="0.0005237"
                           z3="8.4642"
                           zFract="0.38092709"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23198"
                           xFract="0.50141943"
                           y3="2.07701"
                           yFract="0.24609123"
                           z3="4.2577"
                           zFract="0.19161566"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25214"
                           xFract="0.50380806"
                           y3="6.40092"
                           yFract="0.75840284"
                           z3="8.44127"
                           zFract="0.37989514"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19987"
                           xFract="0.2606481"
                           y3="-0.0076"
                           yFract="-0.00090047"
                           z3="8.43582"
                           zFract="0.37964986"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13892"
                           xFract="0.25342654"
                           y3="2.10357"
                           yFract="0.24923815"
                           z3="6.36327"
                           zFract="0.28637579"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22955"
                           xFract="0.50113152"
                           y3="6.35056"
                           yFract="0.75243602"
                           z3="4.21269"
                           zFract="0.18959001"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33419"
                           xFract="0.75049645"
                           y3="6.33239"
                           yFract="0.75028318"
                           z3="6.36411"
                           zFract="0.28641359"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13531"
                           xFract="0.25299882"
                           y3="0.03791"
                           yFract="0.00449171"
                           z3="4.22272"
                           zFract="0.1900414"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30525"
                           xFract="0.74706754"
                           y3="4.21445"
                           yFract="0.49934242"
                           z3="8.48911"
                           zFract="0.38204815"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34493"
                           xFract="0.75176896"
                           y3="2.10905"
                           yFract="0.24988744"
                           z3="6.33369"
                           zFract="0.28504455"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01357"
                           xFract="0.00160782"
                           y3="6.37212"
                           yFract="0.75499052"
                           z3="8.46342"
                           zFract="0.38089199"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11616"
                           xFract="0.25072986"
                           y3="6.32347"
                           yFract="0.7492263"
                           z3="6.35941"
                           zFract="0.28620207"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00853"
                           xFract="0.00101066"
                           y3="4.21021"
                           yFract="0.49884005"
                           z3="6.44333"
                           zFract="0.28997885"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11305"
                           xFract="0.25036137"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="4.23008"
                           zFract="0.19037264"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33455"
                           xFract="0.7505391"
                           y3="4.21459"
                           yFract="0.499359"
                           z3="4.25757"
                           zFract="0.19160981"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24649"
                           xFract="0.50313863"
                           y3="0.01042"
                           yFract="0.0012346"
                           z3="6.3936"
                           zFract="0.28774077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31465"
                           xFract="0.74818128"
                           y3="0.00918"
                           yFract="0.00108768"
                           z3="4.23638"
                           zFract="0.19065617"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.03043"
                           xFract="0.00360545"
                           y3="2.11965"
                           yFract="0.25114336"
                           z3="4.23036"
                           zFract="0.19038524"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00442"
                           xFract="-0.0005237"
                           y3="2.0935"
                           yFract="0.24804502"
                           z3="8.51379"
                           zFract="0.38315887"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="6.32936"
                           yFract="0.74992417"
                           z3="4.23754"
                           zFract="0.19070837"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20529"
                           xFract="0.49825711"
                           y3="4.20802"
                           yFract="0.49858057"
                           z3="6.40571"
                           zFract="0.28828578"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13019"
                           xFract="0.25239218"
                           y3="4.22156"
                           yFract="0.50018483"
                           z3="8.51796"
                           zFract="0.38334653"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02457"
                           xFract="0.00291114"
                           y3="0.02298"
                           yFract="0.00272275"
                           z3="6.40378"
                           zFract="0.28819892"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02101"
                           xFract="-0.00248934"
                           y3="2.07446"
                           yFract="0.2457891"
                           z3="6.31855"
                           zFract="0.28436319"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.19168"
                           xFract="0.25967773"
                           y3="0.17501"
                           yFract="0.02073578"
                           z3="6.37054"
                           zFract="0.28670297"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.10253"
                           xFract="0.0121481"
                           y3="0.10328"
                           yFract="0.01223697"
                           z3="4.24281"
                           zFract="0.19094554"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01771"
                           xFract="0.00209834"
                           y3="0.01327"
                           yFract="0.00157227"
                           z3="8.56973"
                           zFract="0.38567642"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.32418"
                           xFract="0.27537678"
                           y3="2.1101"
                           yFract="0.25001185"
                           z3="4.38619"
                           zFract="0.19739829"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16392"
                           xFract="0.25638863"
                           y3="2.07136"
                           yFract="0.2454218"
                           z3="8.36073"
                           zFract="0.37627048"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.25057"
                           xFract="0.50362204"
                           y3="2.04054"
                           yFract="0.24177014"
                           z3="8.48029"
                           zFract="0.38165122"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.2996"
                           xFract="0.7463981"
                           y3="0.00403"
                           yFract="0.00047749"
                           z3="8.46943"
                           zFract="0.38116247"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23628"
                           xFract="0.50192891"
                           y3="2.07575"
                           yFract="0.24594194"
                           z3="4.26055"
                           zFract="0.19174392"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25271"
                           xFract="0.50387559"
                           y3="6.40231"
                           yFract="0.75856754"
                           z3="8.44326"
                           zFract="0.3799847"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20152"
                           xFract="0.2608436"
                           y3="-0.00809"
                           yFract="-0.00095853"
                           z3="8.44146"
                           zFract="0.37990369"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14084"
                           xFract="0.25365403"
                           y3="2.10337"
                           yFract="0.24921445"
                           z3="6.36884"
                           zFract="0.28662646"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23071"
                           xFract="0.50126896"
                           y3="6.34981"
                           yFract="0.75234716"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33424"
                           xFract="0.75050237"
                           y3="6.33369"
                           yFract="0.7504372"
                           z3="6.36739"
                           zFract="0.28656121"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13509"
                           xFract="0.25297275"
                           y3="0.03676"
                           yFract="0.00435545"
                           z3="4.22516"
                           zFract="0.19015122"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30603"
                           xFract="0.74715995"
                           y3="4.21465"
                           yFract="0.49936611"
                           z3="8.49434"
                           zFract="0.38228353"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34607"
                           xFract="0.75190403"
                           y3="2.10991"
                           yFract="0.24998934"
                           z3="6.34055"
                           zFract="0.28535329"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01397"
                           xFract="0.00165521"
                           y3="6.37358"
                           yFract="0.75516351"
                           z3="8.46333"
                           zFract="0.38088794"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11892"
                           xFract="0.25105687"
                           y3="6.32367"
                           yFract="0.74925"
                           z3="6.36266"
                           zFract="0.28634833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0093"
                           xFract="0.0011019"
                           y3="4.2090"
                           yFract="0.49869668"
                           z3="6.44585"
                           zFract="0.29009226"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11122"
                           xFract="0.25014455"
                           y3="4.21502"
                           yFract="0.49940995"
                           z3="4.23027"
                           zFract="0.19038119"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33712"
                           xFract="0.7508436"
                           y3="4.21361"
                           yFract="0.49924289"
                           z3="4.25975"
                           zFract="0.19170792"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24962"
                           xFract="0.50350948"
                           y3="0.01136"
                           yFract="0.00134597"
                           z3="6.3925"
                           zFract="0.28769127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3149"
                           xFract="0.7482109"
                           y3="0.00897"
                           yFract="0.0010628"
                           z3="4.23585"
                           zFract="0.19063231"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.03169"
                           xFract="0.00375474"
                           y3="2.12051"
                           yFract="0.25124526"
                           z3="4.23128"
                           zFract="0.19042664"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00311"
                           xFract="-0.00036848"
                           y3="2.09342"
                           yFract="0.24803555"
                           z3="8.51679"
                           zFract="0.38329388"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00309"
                           xFract="0.00036611"
                           y3="6.32911"
                           yFract="0.74989455"
                           z3="4.23977"
                           zFract="0.19080873"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20661"
                           xFract="0.49841351"
                           y3="4.20985"
                           yFract="0.49879739"
                           z3="6.40951"
                           zFract="0.2884568"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13246"
                           xFract="0.25266114"
                           y3="4.22287"
                           yFract="0.50034005"
                           z3="8.5203"
                           zFract="0.38345185"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02603"
                           xFract="0.00308412"
                           y3="0.02351"
                           yFract="0.00278555"
                           z3="6.40619"
                           zFract="0.28830738"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01917"
                           xFract="-0.00227133"
                           y3="2.07106"
                           yFract="0.24538626"
                           z3="6.32143"
                           zFract="0.2844928"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.19769"
                           xFract="0.26038981"
                           y3="0.17416"
                           yFract="0.02063507"
                           z3="6.37568"
                           zFract="0.28693429"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.1047"
                           xFract="0.01240521"
                           y3="0.10012"
                           yFract="0.01186256"
                           z3="4.24451"
                           zFract="0.19102205"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02062"
                           xFract="0.00244313"
                           y3="0.01404"
                           yFract="0.00166351"
                           z3="8.57117"
                           zFract="0.38574122"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.32036"
                           xFract="0.27492417"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="4.38995"
                           zFract="0.19756751"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16637"
                           xFract="0.25667891"
                           y3="2.07151"
                           yFract="0.24543957"
                           z3="8.36442"
                           zFract="0.37643654"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.27322"
                           xFract="0.50630569"
                           y3="2.08233"
                           yFract="0.24672156"
                           z3="6.37701"
                           zFract="0.28699415"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74556754"
                           y3="-0.00822"
                           yFract="-0.00097393"
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                           zFract="0.28768272"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49219313"
                           y3="0.01146"
                           yFract="0.00135782"
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                           zFract="0.18393024"/>
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                           xFract="0.50071801"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.72904502"
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                           yFract="0.23994076"
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                           xFract="0.74808175"
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                           yFract="0.2500391"
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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="0.00285308"
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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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                           x3="2.08024"
                           xFract="0.24647393"
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                           yFract="0.47807938"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00759597"
                           y3="4.13532"
                           yFract="0.48996682"
                           z3="4.2247"
                           zFract="0.19013051"/>
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                           xFract="0.00433531"
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                           yFract="0.50149289"
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                           xFract="0.2500"
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                           xFract="0.25322986"
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                           xFract="0.2536718"
                           y3="6.37701"
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                           xFract="0.5000"
                           y3="6.3300"
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                           xFract="0.49866114"
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                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
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                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.25146"
                           xFract="0.50372749"
                           y3="2.03957"
                           yFract="0.24165521"
                           z3="8.48264"
                           zFract="0.38175698"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.29994"
                           xFract="0.74643839"
                           y3="0.0039"
                           yFract="0.00046209"
                           z3="8.4711"
                           zFract="0.38123762"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23767"
                           xFract="0.5020936"
                           y3="2.07534"
                           yFract="0.24589336"
                           z3="4.26146"
                           zFract="0.19178488"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2529"
                           xFract="0.5038981"
                           y3="6.40276"
                           yFract="0.75862085"
                           z3="8.4439"
                           zFract="0.3800135"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20206"
                           xFract="0.26090758"
                           y3="-0.00825"
                           yFract="-0.00097749"
                           z3="8.44327"
                           zFract="0.37998515"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14145"
                           xFract="0.2537263"
                           y3="2.10331"
                           yFract="0.24920735"
                           z3="6.37063"
                           zFract="0.28670702"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23108"
                           xFract="0.5013128"
                           y3="6.34957"
                           yFract="0.75231872"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33426"
                           xFract="0.75050474"
                           y3="6.33411"
                           yFract="0.75048697"
                           z3="6.36845"
                           zFract="0.28660891"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13501"
                           xFract="0.25296327"
                           y3="0.03639"
                           yFract="0.00431161"
                           z3="4.22594"
                           zFract="0.19018632"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30628"
                           xFract="0.74718957"
                           y3="4.21471"
                           yFract="0.49937322"
                           z3="8.49602"
                           zFract="0.38235914"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34644"
                           xFract="0.75194787"
                           y3="2.11018"
                           yFract="0.25002133"
                           z3="6.34276"
                           zFract="0.28545275"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0141"
                           xFract="0.00167062"
                           y3="6.37405"
                           yFract="0.75521919"
                           z3="8.46331"
                           zFract="0.38088704"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11981"
                           xFract="0.25116232"
                           y3="6.32373"
                           yFract="0.74925711"
                           z3="6.3637"
                           zFract="0.28639514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00955"
                           xFract="0.00113152"
                           y3="4.20861"
                           yFract="0.49865047"
                           z3="6.44666"
                           zFract="0.29012871"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11063"
                           xFract="0.25007464"
                           y3="4.21497"
                           yFract="0.49940403"
                           z3="4.23033"
                           zFract="0.19038389"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33794"
                           xFract="0.75094076"
                           y3="4.21329"
                           yFract="0.49920498"
                           z3="4.26044"
                           zFract="0.19173897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25062"
                           xFract="0.50362796"
                           y3="0.01166"
                           yFract="0.00138152"
                           z3="6.39215"
                           zFract="0.28767552"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31499"
                           xFract="0.74822156"
                           y3="0.00891"
                           yFract="0.00105569"
                           z3="4.23568"
                           zFract="0.19062466"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.03209"
                           xFract="0.00380213"
                           y3="2.12078"
                           yFract="0.25127725"
                           z3="4.23158"
                           zFract="0.19044014"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00269"
                           xFract="-0.00031872"
                           y3="2.09339"
                           yFract="0.24803199"
                           z3="8.51776"
                           zFract="0.38333753"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00371"
                           xFract="0.00043957"
                           y3="6.32903"
                           yFract="0.74988507"
                           z3="4.24049"
                           zFract="0.19084113"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20703"
                           xFract="0.49846327"
                           y3="4.21044"
                           yFract="0.4988673"
                           z3="6.41073"
                           zFract="0.2885117"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13319"
                           xFract="0.25274763"
                           y3="4.22328"
                           yFract="0.50038863"
                           z3="8.52105"
                           zFract="0.3834856"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0265"
                           xFract="0.00313981"
                           y3="0.02369"
                           yFract="0.00280687"
                           z3="6.40696"
                           zFract="0.28834203"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
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                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a58" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
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                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.25347"
                           xFract="0.50396564"
                           y3="2.03793"
                           yFract="0.2414609"
                           z3="8.48772"
                           zFract="0.3819856"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30157"
                           xFract="0.74663152"
                           y3="0.00373"
                           yFract="0.00044194"
                           z3="8.47562"
                           zFract="0.38144104"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2352"
                           xFract="0.50180095"
                           y3="2.07445"
                           yFract="0.24578791"
                           z3="4.26479"
                           zFract="0.19193474"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25382"
                           xFract="0.50400711"
                           y3="6.40434"
                           yFract="0.75880806"
                           z3="8.44621"
                           zFract="0.38011746"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.2030"
                           xFract="0.26101896"
                           y3="-0.00852"
                           yFract="-0.00100948"
                           z3="8.44695"
                           zFract="0.38015077"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14264"
                           xFract="0.2538673"
                           y3="2.10395"
                           yFract="0.24928318"
                           z3="6.37428"
                           zFract="0.28687129"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2325"
                           xFract="0.50148104"
                           y3="6.34897"
                           yFract="0.75224763"
                           z3="4.2135"
                           zFract="0.18962646"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33513"
                           xFract="0.75060782"
                           y3="6.33556"
                           yFract="0.75065877"
                           z3="6.37115"
                           zFract="0.28673042"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13433"
                           xFract="0.2528827"
                           y3="0.03622"
                           yFract="0.00429147"
                           z3="4.22796"
                           zFract="0.19027723"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30729"
                           xFract="0.74730924"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="8.50082"
                           zFract="0.38257516"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3476"
                           xFract="0.75208531"
                           y3="2.11039"
                           yFract="0.25004621"
                           z3="6.34892"
                           zFract="0.28572997"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01489"
                           xFract="0.00176422"
                           y3="6.37496"
                           yFract="0.75532701"
                           z3="8.4638"
                           zFract="0.38090909"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12172"
                           xFract="0.25138863"
                           y3="6.32435"
                           yFract="0.74933057"
                           z3="6.36716"
                           zFract="0.28655086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01059"
                           xFract="0.00125474"
                           y3="4.2079"
                           yFract="0.49856635"
                           z3="6.44865"
                           zFract="0.29021827"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10937"
                           xFract="0.24992536"
                           y3="4.21438"
                           yFract="0.49933412"
                           z3="4.23047"
                           zFract="0.19039019"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34014"
                           xFract="0.75120142"
                           y3="4.21294"
                           yFract="0.49916351"
                           z3="4.26191"
                           zFract="0.19180513"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25249"
                           xFract="0.50384953"
                           y3="0.01302"
                           yFract="0.00154265"
                           z3="6.39238"
                           zFract="0.28768587"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31642"
                           xFract="0.748391"
                           y3="0.00963"
                           yFract="0.001141"
                           z3="4.2361"
                           zFract="0.19064356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.03336"
                           xFract="0.00395261"
                           y3="2.12116"
                           yFract="0.25132227"
                           z3="4.23214"
                           zFract="0.19046535"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00137"
                           xFract="-0.00016232"
                           y3="2.09321"
                           yFract="0.24801066"
                           z3="8.51973"
                           zFract="0.38342619"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00521"
                           xFract="0.0006173"
                           y3="6.3289"
                           yFract="0.74986967"
                           z3="4.24241"
                           zFract="0.19092754"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.20789"
                           xFract="0.49856517"
                           y3="4.21222"
                           yFract="0.4990782"
                           z3="6.41398"
                           zFract="0.28865797"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13494"
                           xFract="0.25295498"
                           y3="4.22398"
                           yFract="0.50047156"
                           z3="8.5227"
                           zFract="0.38355986"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.02777"
                           xFract="0.00329028"
                           y3="0.0239"
                           yFract="0.00283175"
                           z3="6.40907"
                           zFract="0.28843699"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01756"
                           xFract="-0.00208057"
                           y3="2.06678"
                           yFract="0.24487915"
                           z3="6.32597"
                           zFract="0.28469712"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.20485"
                           xFract="0.26123815"
                           y3="0.17381"
                           yFract="0.0205936"
                           z3="6.38185"
                           zFract="0.28721197"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.10695"
                           xFract="0.0126718"
                           y3="0.09756"
                           yFract="0.01155924"
                           z3="4.24636"
                           zFract="0.19110531"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02422"
                           xFract="0.00286967"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="8.57378"
                           zFract="0.38585869"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.31956"
                           xFract="0.27482938"
                           y3="2.11069"
                           yFract="0.25008175"
                           z3="4.39528"
                           zFract="0.19780738"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16961"
                           xFract="0.2570628"
                           y3="2.07221"
                           yFract="0.24552251"
                           z3="8.36949"
                           zFract="0.37666472"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50652251"
                           y3="2.08645"
                           yFract="0.24720972"
                           z3="6.38536"
                           zFract="0.28736994"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74541588"
                           y3="-0.00695"
                           yFract="-0.00082346"
                           z3="6.40102"
                           zFract="0.28807471"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.15337"
                           xFract="0.49210545"
                           y3="0.02118"
                           yFract="0.00250948"
                           z3="4.08681"
                           zFract="0.18392484"/>
                     <atom elementType="O"
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                           xFract="0.5008128"
                           y3="-0.00794"
                           yFract="-0.00094076"
                           z3="8.80928"
                           zFract="0.39645725"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.15478"
                           xFract="0.72923934"
                           y3="2.02699"
                           yFract="0.24016469"
                           z3="4.22536"
                           zFract="0.19016022"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31614"
                           xFract="0.74835782"
                           y3="2.11098"
                           yFract="0.25011611"
                           z3="8.47041"
                           zFract="0.38120657"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.02298"
                           xFract="0.00272275"
                           y3="6.38969"
                           yFract="0.75707227"
                           z3="6.37065"
                           zFract="0.28670792"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.31">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.03689"
                           yFract="0.24133768"
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                           y3="0.00362"
                           yFract="0.00042891"
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                           xFract="0.5000"
                           y3="0.0000"
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                           yFract="0.75892536"
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                           xFract="0.7500"
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                           yFract="0.7500"
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                           yFract="-0.00102844"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3486"
                           yFract="0.75220379"
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                           y3="4.2200"
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                           xFract="0.74738507"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="8.50386"
                           zFract="0.38271197"/>
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                           yFract="0.25006161"
                           z3="6.35282"
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                           xFract="0.7500"
                           y3="2.1100"
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                           yFract="0.75539455"
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                           y3="6.3300"
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                           zFract="0.0000"/>
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                           yFract="0.74937678"
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                           yFract="0.49913744"
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                           y3="0.01389"
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                           y3="0.0000"
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                           z3="0.0000"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.00404858"
                           y3="2.1214"
                           yFract="0.25135071"
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                           zFract="0.19048155"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="2.10979"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a30 a51" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.26238"
                           xFract="0.50502133"
                           y3="2.03065"
                           yFract="0.24059834"
                           z3="8.51028"
                           zFract="0.3830009"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30879"
                           xFract="0.74748697"
                           y3="0.00296"
                           yFract="0.00035071"
                           z3="8.49564"
                           zFract="0.38234203"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22423"
                           xFract="0.50050118"
                           y3="2.07049"
                           yFract="0.24531872"
                           z3="4.27957"
                           zFract="0.19259991"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25791"
                           xFract="0.50449171"
                           y3="6.41131"
                           yFract="0.75963389"
                           z3="8.45645"
                           zFract="0.38057831"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20717"
                           xFract="0.26151303"
                           y3="-0.00969"
                           yFract="-0.0011481"
                           z3="8.46328"
                           zFract="0.38088569"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14791"
                           xFract="0.25449171"
                           y3="2.10681"
                           yFract="0.24962204"
                           z3="6.39048"
                           zFract="0.28760036"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23877"
                           xFract="0.50222393"
                           y3="6.34633"
                           yFract="0.75193483"
                           z3="4.21722"
                           zFract="0.18979388"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33897"
                           xFract="0.7510628"
                           y3="6.34196"
                           yFract="0.75141706"
                           z3="6.38311"
                           zFract="0.28726868"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13127"
                           xFract="0.25252014"
                           y3="0.03546"
                           yFract="0.00420142"
                           z3="4.23694"
                           zFract="0.19068137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31178"
                           xFract="0.74784123"
                           y3="4.21627"
                           yFract="0.49955806"
                           z3="8.52209"
                           zFract="0.3835324"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35272"
                           xFract="0.75269194"
                           y3="2.1113"
                           yFract="0.25015403"
                           z3="6.37626"
                           zFract="0.2869604"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01838"
                           xFract="0.00217773"
                           y3="6.37898"
                           yFract="0.75580332"
                           z3="8.46601"
                           zFract="0.38100855"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1302"
                           xFract="0.25239336"
                           y3="6.32711"
                           yFract="0.74965758"
                           z3="6.38252"
                           zFract="0.28724212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01519"
                           xFract="0.00179976"
                           y3="4.20475"
                           yFract="0.49819313"
                           z3="6.4575"
                           zFract="0.29061656"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1038"
                           xFract="0.2492654"
                           y3="4.21172"
                           yFract="0.49901896"
                           z3="4.2311"
                           zFract="0.19041854"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34987"
                           xFract="0.75235427"
                           y3="4.2114"
                           yFract="0.49898104"
                           z3="4.26841"
                           zFract="0.19209766"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.26078"
                           xFract="0.50483175"
                           y3="0.01907"
                           yFract="0.00225948"
                           z3="6.39344"
                           zFract="0.28773357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32278"
                           xFract="0.74914455"
                           y3="0.01282"
                           yFract="0.00151896"
                           z3="4.23798"
                           zFract="0.19072817"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.03899"
                           xFract="0.00461967"
                           y3="2.12286"
                           yFract="0.2515237"
                           z3="4.23463"
                           zFract="0.19057741"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00449"
                           xFract="0.00053199"
                           y3="2.09244"
                           yFract="0.24791943"
                           z3="8.52848"
                           zFract="0.38381998"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01185"
                           xFract="0.00140403"
                           y3="6.32836"
                           yFract="0.74980569"
                           z3="4.25094"
                           zFract="0.19131143"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21169"
                           xFract="0.4990154"
                           y3="4.22011"
                           yFract="0.50001303"
                           z3="6.42838"
                           zFract="0.28930603"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14272"
                           xFract="0.25387678"
                           y3="4.22708"
                           yFract="0.50083886"
                           z3="8.52999"
                           zFract="0.38388794"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0334"
                           xFract="0.00395735"
                           y3="0.02485"
                           yFract="0.00294431"
                           z3="6.41844"
                           zFract="0.28885869"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01302"
                           xFract="-0.00154265"
                           y3="2.05264"
                           yFract="0.24320379"
                           z3="6.34203"
                           zFract="0.28541989"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.22804"
                           xFract="0.26398578"
                           y3="0.17344"
                           yFract="0.02054976"
                           z3="6.40189"
                           zFract="0.28811386"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.1138"
                           xFract="0.01348341"
                           y3="0.09067"
                           yFract="0.01074289"
                           z3="4.25211"
                           zFract="0.19136409"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03604"
                           xFract="0.00427014"
                           y3="0.0145"
                           yFract="0.00171801"
                           z3="8.58331"
                           zFract="0.38628758"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.32148"
                           xFract="0.27505687"
                           y3="2.11043"
                           yFract="0.25005095"
                           z3="4.41357"
                           zFract="0.19863051"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.18046"
                           xFract="0.25834834"
                           y3="2.07512"
                           yFract="0.2458673"
                           z3="8.38671"
                           zFract="0.37743969"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2815"
                           xFract="0.50728673"
                           y3="2.09967"
                           yFract="0.24877607"
                           z3="6.41176"
                           zFract="0.28855806"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.28765"
                           xFract="0.74498223"
                           y3="-0.00203"
                           yFract="-0.00024052"
                           z3="6.42858"
                           zFract="0.28931503"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.1513"
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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>
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                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.26144"
                           xFract="0.50490995"
                           y3="2.03147"
                           yFract="0.2406955"
                           z3="8.5069"
                           zFract="0.38284878"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30829"
                           xFract="0.74742773"
                           y3="0.00289"
                           yFract="0.00034242"
                           z3="8.49411"
                           zFract="0.38227318"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22634"
                           xFract="0.50075118"
                           y3="2.07138"
                           yFract="0.24542417"
                           z3="4.27765"
                           zFract="0.1925135"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.25774"
                           xFract="0.50447156"
                           y3="6.41063"
                           yFract="0.75955332"
                           z3="8.45585"
                           zFract="0.38055131"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.2064"
                           xFract="0.2614218"
                           y3="-0.00944"
                           yFract="-0.00111848"
                           z3="8.46157"
                           zFract="0.38080873"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14711"
                           xFract="0.25439692"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="6.38857"
                           zFract="0.2875144"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23822"
                           xFract="0.50215877"
                           y3="6.34666"
                           yFract="0.75197393"
                           z3="4.21715"
                           zFract="0.18979073"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33907"
                           xFract="0.75107464"
                           y3="6.34128"
                           yFract="0.75133649"
                           z3="6.38205"
                           zFract="0.28722097"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13135"
                           xFract="0.25252962"
                           y3="0.03553"
                           yFract="0.00420972"
                           z3="4.23581"
                           zFract="0.19063051"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31169"
                           xFract="0.74783057"
                           y3="4.21646"
                           yFract="0.49958057"
                           z3="8.51984"
                           zFract="0.38343114"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35264"
                           xFract="0.75268246"
                           y3="2.11117"
                           yFract="0.25013863"
                           z3="6.37316"
                           zFract="0.28682088"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01835"
                           xFract="0.00217417"
                           y3="6.37831"
                           yFract="0.75572393"
                           z3="8.46617"
                           zFract="0.38101575"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1290"
                           xFract="0.25225118"
                           y3="6.32698"
                           yFract="0.74964218"
                           z3="6.38117"
                           zFract="0.28718137"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01474"
                           xFract="0.00174645"
                           y3="4.20525"
                           yFract="0.49825237"
                           z3="6.45646"
                           zFract="0.29056976"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10394"
                           xFract="0.24928199"
                           y3="4.21232"
                           yFract="0.49909005"
                           z3="4.23081"
                           zFract="0.19040549"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3491"
                           xFract="0.75226303"
                           y3="4.2116"
                           yFract="0.49900474"
                           z3="4.26787"
                           zFract="0.19207336"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.26002"
                           xFract="0.50474171"
                           y3="0.01824"
                           yFract="0.00216114"
                           z3="6.39428"
                           zFract="0.28777138"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3231"
                           xFract="0.74918246"
                           y3="0.01249"
                           yFract="0.00147986"
                           z3="4.23834"
                           zFract="0.19074437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.03839"
                           xFract="0.00454858"
                           y3="2.12241"
                           yFract="0.25147038"
                           z3="4.23445"
                           zFract="0.19056931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0042"
                           xFract="0.00049763"
                           y3="2.09262"
                           yFract="0.24794076"
                           z3="8.52759"
                           zFract="0.38377993"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01105"
                           xFract="0.00130924"
                           y3="6.32864"
                           yFract="0.74983886"
                           z3="4.25003"
                           zFract="0.19127048"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21145"
                           xFract="0.49898697"
                           y3="4.21957"
                           yFract="0.49994905"
                           z3="6.42694"
                           zFract="0.28924122"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14162"
                           xFract="0.25374645"
                           y3="4.22681"
                           yFract="0.50080687"
                           z3="8.52929"
                           zFract="0.38385644"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0328"
                           xFract="0.00388626"
                           y3="0.02457"
                           yFract="0.00291114"
                           z3="6.41719"
                           zFract="0.28880243"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0135"
                           xFract="-0.00159953"
                           y3="2.0541"
                           yFract="0.24337678"
                           z3="6.34115"
                           zFract="0.28538029"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.22576"
                           xFract="0.26371564"
                           y3="0.17367"
                           yFract="0.02057701"
                           z3="6.39983"
                           zFract="0.28802115"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.1130"
                           xFract="0.01338863"
                           y3="0.09133"
                           yFract="0.01082109"
                           z3="4.25172"
                           zFract="0.19134653"/>
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                           id="a47"
                           x3="0.03497"
                           xFract="0.00414336"
                           y3="0.01447"
                           yFract="0.00171445"
                           z3="8.58291"
                           zFract="0.38626958"/>
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                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27494194"
                           y3="2.11018"
                           yFract="0.25002133"
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                           zFract="0.19857021"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.26475"
                           xFract="0.50530213"
                           y3="2.02891"
                           yFract="0.24039218"
                           z3="8.51234"
                           zFract="0.38309361"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31176"
                           xFract="0.74783886"
                           y3="0.00214"
                           yFract="0.00025355"
                           z3="8.50334"
                           zFract="0.38268857"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22509"
                           xFract="0.50060308"
                           y3="2.07132"
                           yFract="0.24541706"
                           z3="4.28211"
                           zFract="0.19271422"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26004"
                           xFract="0.50474408"
                           y3="6.41341"
                           yFract="0.7598827"
                           z3="8.46112"
                           zFract="0.38078848"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20699"
                           xFract="0.26149171"
                           y3="-0.00952"
                           yFract="-0.00112796"
                           z3="8.4677"
                           zFract="0.38108461"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14833"
                           xFract="0.25454147"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="6.39402"
                           zFract="0.28775968"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24092"
                           xFract="0.50247867"
                           y3="6.34582"
                           yFract="0.75187441"
                           z3="4.21951"
                           zFract="0.18989694"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34203"
                           xFract="0.75142536"
                           y3="6.34367"
                           yFract="0.75161967"
                           z3="6.38713"
                           zFract="0.28744959"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12949"
                           xFract="0.25230924"
                           y3="0.03522"
                           yFract="0.00417299"
                           z3="4.23861"
                           zFract="0.19075653"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31454"
                           xFract="0.74816825"
                           y3="4.2179"
                           yFract="0.49975118"
                           z3="8.52778"
                           zFract="0.38378848"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35596"
                           xFract="0.75307583"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="6.38274"
                           zFract="0.28725203"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02066"
                           xFract="0.00244787"
                           y3="6.37909"
                           yFract="0.75581635"
                           z3="8.46817"
                           zFract="0.38110576"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13127"
                           xFract="0.25252014"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="6.38773"
                           zFract="0.2874766"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01655"
                           xFract="0.0019609"
                           y3="4.20456"
                           yFract="0.49817062"
                           z3="6.45946"
                           zFract="0.29070477"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10053"
                           xFract="0.24887796"
                           y3="4.21227"
                           yFract="0.49908412"
                           z3="4.2304"
                           zFract="0.19038704"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35351"
                           xFract="0.75278555"
                           y3="4.21113"
                           yFract="0.49894905"
                           z3="4.27072"
                           zFract="0.19220162"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.26346"
                           xFract="0.50514929"
                           y3="0.01992"
                           yFract="0.00236019"
                           z3="6.39752"
                           zFract="0.28791719"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32844"
                           xFract="0.74981517"
                           y3="0.01369"
                           yFract="0.00162204"
                           z3="4.24072"
                           zFract="0.19085149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04048"
                           xFract="0.00479621"
                           y3="2.12223"
                           yFract="0.25144905"
                           z3="4.23562"
                           zFract="0.19062196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00738"
                           xFract="0.00087441"
                           y3="2.09261"
                           yFract="0.24793957"
                           z3="8.53096"
                           zFract="0.38393159"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01324"
                           xFract="0.00156872"
                           y3="6.3291"
                           yFract="0.74989336"
                           z3="4.25316"
                           zFract="0.19141134"/>
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                           id="a35"
                           x3="4.21334"
                           xFract="0.4992109"
                           y3="4.22341"
                           yFract="0.50040403"
                           z3="6.43257"
                           zFract="0.2894946"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14372"
                           xFract="0.25399526"
                           y3="4.22816"
                           yFract="0.50096682"
                           z3="8.53223"
                           zFract="0.38398875"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03489"
                           xFract="0.00413389"
                           y3="0.02437"
                           yFract="0.00288744"
                           z3="6.41993"
                           zFract="0.28892574"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="-0.01179"
                           xFract="-0.00139692"
                           y3="2.04872"
                           yFract="0.24273934"
                           z3="6.34958"
                           zFract="0.28575968"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.23492"
                           xFract="0.26480095"
                           y3="0.1741"
                           yFract="0.02062796"
                           z3="6.40749"
                           zFract="0.28836589"/>
                     <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="0.11532"
                           xFract="0.01366351"
                           y3="0.08856"
                           yFract="0.01049289"
                           z3="4.25453"
                           zFract="0.191473"/>
                     <atom elementType="O"
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                           x3="0.03992"
                           xFract="0.00472986"
                           y3="0.01449"
                           yFract="0.00171682"
                           z3="8.58828"
                           zFract="0.38651125"/>
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                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.31895"
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                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.26582"
                           xFract="0.50542891"
                           y3="2.02844"
                           yFract="0.24033649"
                           z3="8.51252"
                           zFract="0.38310171"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31356"
                           xFract="0.74805213"
                           y3="0.00174"
                           yFract="0.00020616"
                           z3="8.50777"
                           zFract="0.38288794"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22772"
                           xFract="0.50091469"
                           y3="2.07339"
                           yFract="0.24566232"
                           z3="4.28313"
                           zFract="0.19276013"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26139"
                           xFract="0.50490403"
                           y3="6.41447"
                           yFract="0.76000829"
                           z3="8.46407"
                           zFract="0.38092124"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20662"
                           xFract="0.26144787"
                           y3="-0.00919"
                           yFract="-0.00108886"
                           z3="8.47009"
                           zFract="0.38119217"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1486"
                           xFract="0.25457346"
                           y3="2.10742"
                           yFract="0.24969431"
                           z3="6.3964"
                           zFract="0.28786679"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24208"
                           xFract="0.50261611"
                           y3="6.34581"
                           yFract="0.75187322"
                           z3="4.22109"
                           zFract="0.18996805"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34407"
                           xFract="0.75166706"
                           y3="6.3443"
                           yFract="0.75169431"
                           z3="6.3896"
                           zFract="0.28756076"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12885"
                           xFract="0.25223341"
                           y3="0.03501"
                           yFract="0.0041481"
                           z3="4.23922"
                           zFract="0.19078398"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31635"
                           xFract="0.7483827"
                           y3="4.21898"
                           yFract="0.49987915"
                           z3="8.53061"
                           zFract="0.38391584"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35801"
                           xFract="0.75331872"
                           y3="2.11168"
                           yFract="0.25019905"
                           z3="6.3857"
                           zFract="0.28738524"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02227"
                           xFract="0.00263863"
                           y3="6.37887"
                           yFract="0.75579028"
                           z3="8.47012"
                           zFract="0.38119352"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13153"
                           xFract="0.25255095"
                           y3="6.32943"
                           yFract="0.74993246"
                           z3="6.39071"
                           zFract="0.28761071"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0171"
                           xFract="0.00202607"
                           y3="4.20461"
                           yFract="0.49817654"
                           z3="6.46061"
                           zFract="0.29075653"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09919"
                           xFract="0.24871919"
                           y3="4.21267"
                           yFract="0.49913152"
                           z3="4.22985"
                           zFract="0.19036229"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35513"
                           xFract="0.75297749"
                           y3="4.21082"
                           yFract="0.49891232"
                           z3="4.27232"
                           zFract="0.19227363"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.26497"
                           xFract="0.5053282"
                           y3="0.02029"
                           yFract="0.00240403"
                           z3="6.40068"
                           zFract="0.28805941"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3319"
                           xFract="0.75022512"
                           y3="0.01407"
                           yFract="0.00166706"
                           z3="4.24286"
                           zFract="0.19094779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04111"
                           xFract="0.00487085"
                           y3="2.12176"
                           yFract="0.25139336"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00919"
                           xFract="0.00108886"
                           y3="2.09279"
                           yFract="0.2479609"
                           z3="8.53247"
                           zFract="0.38399955"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01384"
                           xFract="0.00163981"
                           y3="6.32972"
                           yFract="0.74996682"
                           z3="4.25424"
                           zFract="0.19145995"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21447"
                           xFract="0.49934479"
                           y3="4.22507"
                           yFract="0.50060071"
                           z3="6.43478"
                           zFract="0.28959406"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14406"
                           xFract="0.25403555"
                           y3="4.22877"
                           yFract="0.5010391"
                           z3="8.5337"
                           zFract="0.38405491"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03559"
                           xFract="0.00421682"
                           y3="0.02413"
                           yFract="0.002859"
                           z3="6.42062"
                           zFract="0.2889568"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01096"
                           xFract="-0.00129858"
                           y3="2.04684"
                           yFract="0.24251659"
                           z3="6.35445"
                           zFract="0.28597885"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.23832"
                           xFract="0.26520379"
                           y3="0.17459"
                           yFract="0.02068602"
                           z3="6.40997"
                           zFract="0.2884775"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.11583"
                           xFract="0.01372393"
                           y3="0.08715"
                           yFract="0.01032583"
                           z3="4.2559"
                           zFract="0.19153465"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04198"
                           xFract="0.00497393"
                           y3="0.01432"
                           yFract="0.00169668"
                           z3="8.59161"
                           zFract="0.38666112"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.31676"
                           xFract="0.27449763"
                           y3="2.10866"
                           yFract="0.24984123"
                           z3="4.42478"
                           zFract="0.19913501"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.18442"
                           xFract="0.25881754"
                           y3="2.07811"
                           yFract="0.24622156"
                           z3="8.39651"
                           zFract="0.37788074"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.28487"
                           xFract="0.50768602"
                           y3="2.10455"
                           yFract="0.24935427"
                           z3="6.42444"
                           zFract="0.28912871"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
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                           xFract="0.74468839"
                           y3="0.00157"
                           yFract="0.00018602"
                           z3="6.43868"
                           zFract="0.28976958"/>
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                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49147156"
                           y3="0.08346"
                           yFract="0.00988863"
                           z3="4.09083"
                           zFract="0.18410576"/>
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                           xFract="0.50139573"
                           y3="0.00296"
                           yFract="0.00035071"
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                           zFract="0.39815797"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.73101777"
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                           yFract="0.24059953"
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                           zFract="0.19108866"/>
                     <atom elementType="O"
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                           xFract="0.74977844"
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                           yFract="0.25051185"
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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="0.00224408"
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                           yFract="0.75993365"
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                           zFract="0.28719667"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.05729"
                           xFract="0.24375474"
                           y3="4.03925"
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                     <atom elementType="O"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           x3="-0.07017"
                           xFract="-0.00831398"
                           y3="4.1455"
                           yFract="0.49117299"
                           z3="4.2328"
                           zFract="0.19049505"/>
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                           xFract="0.00556991"
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                           yFract="0.50208768"
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                           xFract="0.2500"
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                           xFract="0.25514573"
                           y3="6.3793"
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                           z3="8.44159"
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                           x3="4.2200"
                           xFract="0.5000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.26516"
                           xFract="0.50535071"
                           y3="2.03003"
                           yFract="0.24052488"
                           z3="8.50672"
                           zFract="0.38284068"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3149"
                           xFract="0.7482109"
                           y3="0.00141"
                           yFract="0.00016706"
                           z3="8.51027"
                           zFract="0.38300045"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23703"
                           xFract="0.50201777"
                           y3="2.07968"
                           yFract="0.24640758"
                           z3="4.28099"
                           zFract="0.19266382"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26274"
                           xFract="0.50506398"
                           y3="6.41439"
                           yFract="0.75999882"
                           z3="8.46679"
                           zFract="0.38104365"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20481"
                           xFract="0.26123341"
                           y3="-0.00813"
                           yFract="-0.00096327"
                           z3="8.47014"
                           zFract="0.38119442"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14799"
                           xFract="0.25450118"
                           y3="2.10644"
                           yFract="0.2495782"
                           z3="6.3972"
                           zFract="0.28790279"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2424"
                           xFract="0.50265403"
                           y3="6.34676"
                           yFract="0.75198578"
                           z3="4.22308"
                           zFract="0.19005761"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34674"
                           xFract="0.75198341"
                           y3="6.34343"
                           yFract="0.75159123"
                           z3="6.39107"
                           zFract="0.28762691"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12912"
                           xFract="0.2522654"
                           y3="0.03475"
                           yFract="0.0041173"
                           z3="4.23777"
                           zFract="0.19071872"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31846"
                           xFract="0.7486327"
                           y3="4.22057"
                           yFract="0.50006754"
                           z3="8.52985"
                           zFract="0.38388164"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36029"
                           xFract="0.75358886"
                           y3="2.11214"
                           yFract="0.25025355"
                           z3="6.3834"
                           zFract="0.28728173"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02443"
                           xFract="0.00289455"
                           y3="6.3773"
                           yFract="0.75560427"
                           z3="8.47365"
                           zFract="0.38135239"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12969"
                           xFract="0.25233294"
                           y3="6.33049"
                           yFract="0.75005806"
                           z3="6.3920"
                           zFract="0.28766877"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01661"
                           xFract="0.00196801"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="6.46058"
                           zFract="0.29075518"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09916"
                           xFract="0.24871564"
                           y3="4.21392"
                           yFract="0.49927962"
                           z3="4.22866"
                           zFract="0.19030873"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35483"
                           xFract="0.75294194"
                           y3="4.21045"
                           yFract="0.49886848"
                           z3="4.2738"
                           zFract="0.19234023"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2655"
                           xFract="0.505391"
                           y3="0.01943"
                           yFract="0.00230213"
                           z3="6.40637"
                           zFract="0.28831548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33606"
                           xFract="0.75071801"
                           y3="0.01381"
                           yFract="0.00163626"
                           z3="4.24649"
                           zFract="0.19111116"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04056"
                           xFract="0.00480569"
                           y3="2.12059"
                           yFract="0.25125474"
                           z3="4.23817"
                           zFract="0.19073672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01091"
                           xFract="0.00129265"
                           y3="2.09333"
                           yFract="0.24802488"
                           z3="8.53307"
                           zFract="0.38402655"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01308"
                           xFract="0.00154976"
                           y3="6.33102"
                           yFract="0.75012085"
                           z3="4.25382"
                           zFract="0.19144104"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21566"
                           xFract="0.49948578"
                           y3="4.22558"
                           yFract="0.50066114"
                           z3="6.43486"
                           zFract="0.28959766"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14264"
                           xFract="0.2538673"
                           y3="4.22903"
                           yFract="0.50106991"
                           z3="8.53469"
                           zFract="0.38409946"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03527"
                           xFract="0.00417891"
                           y3="0.02364"
                           yFract="0.00280095"
                           z3="6.41951"
                           zFract="0.28890684"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01048"
                           xFract="-0.00124171"
                           y3="2.04744"
                           yFract="0.24258768"
                           z3="6.35922"
                           zFract="0.28619352"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.26457"
                           xFract="0.50528081"
                           y3="2.03143"
                           yFract="0.24069076"
                           z3="8.5016"
                           zFract="0.38261026"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31609"
                           xFract="0.7483519"
                           y3="0.00112"
                           yFract="0.0001327"
                           z3="8.51248"
                           zFract="0.38309991"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24526"
                           xFract="0.50299289"
                           y3="2.08522"
                           yFract="0.24706398"
                           z3="4.2791"
                           zFract="0.19257876"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26394"
                           xFract="0.50520616"
                           y3="6.41433"
                           yFract="0.75999171"
                           z3="8.46918"
                           zFract="0.38115122"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20322"
                           xFract="0.26104502"
                           y3="-0.00719"
                           yFract="-0.0008519"
                           z3="8.47019"
                           zFract="0.38119667"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14744"
                           xFract="0.25443602"
                           y3="2.10558"
                           yFract="0.2494763"
                           z3="6.39791"
                           zFract="0.28793474"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24269"
                           xFract="0.50268839"
                           y3="6.3476"
                           yFract="0.75208531"
                           z3="4.22483"
                           zFract="0.19013636"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34909"
                           xFract="0.75226185"
                           y3="6.34265"
                           yFract="0.75149882"
                           z3="6.39238"
                           zFract="0.28768587"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12936"
                           xFract="0.25229384"
                           y3="0.03452"
                           yFract="0.00409005"
                           z3="4.23649"
                           zFract="0.19066112"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32031"
                           xFract="0.7488519"
                           y3="4.22196"
                           yFract="0.50023223"
                           z3="8.52918"
                           zFract="0.38385149"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3623"
                           xFract="0.75382701"
                           y3="2.11255"
                           yFract="0.25030213"
                           z3="6.38138"
                           zFract="0.28719082"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02634"
                           xFract="0.00312085"
                           y3="6.37592"
                           yFract="0.75544076"
                           z3="8.47678"
                           zFract="0.38149325"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12806"
                           xFract="0.25213981"
                           y3="6.33141"
                           yFract="0.75016706"
                           z3="6.39313"
                           zFract="0.28771962"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01618"
                           xFract="0.00191706"
                           y3="4.20636"
                           yFract="0.49838389"
                           z3="6.46055"
                           zFract="0.29075383"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09914"
                           xFract="0.24871327"
                           y3="4.21502"
                           yFract="0.49940995"
                           z3="4.22761"
                           zFract="0.19026148"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35457"
                           xFract="0.75291114"
                           y3="4.21011"
                           yFract="0.4988282"
                           z3="4.2751"
                           zFract="0.19239874"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.26597"
                           xFract="0.50544668"
                           y3="0.01868"
                           yFract="0.00221327"
                           z3="6.4114"
                           zFract="0.28854185"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33974"
                           xFract="0.75115403"
                           y3="0.01357"
                           yFract="0.00160782"
                           z3="4.2497"
                           zFract="0.19125563"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04007"
                           xFract="0.00474763"
                           y3="2.11955"
                           yFract="0.25113152"
                           z3="4.23955"
                           zFract="0.19079883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01243"
                           xFract="0.00147275"
                           y3="2.09381"
                           yFract="0.24808175"
                           z3="8.53359"
                           zFract="0.38404995"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01242"
                           xFract="0.00147156"
                           y3="6.33216"
                           yFract="0.75025592"
                           z3="4.25344"
                           zFract="0.19142394"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21671"
                           xFract="0.49961019"
                           y3="4.22603"
                           yFract="0.50071445"
                           z3="6.43493"
                           zFract="0.28960081"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14139"
                           xFract="0.25371919"
                           y3="4.22925"
                           yFract="0.50109597"
                           z3="8.53557"
                           zFract="0.38413906"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03499"
                           xFract="0.00414573"
                           y3="0.02321"
                           yFract="0.00275"
                           z3="6.41852"
                           zFract="0.28886229"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01006"
                           xFract="-0.00119194"
                           y3="2.04797"
                           yFract="0.24265047"
                           z3="6.36343"
                           zFract="0.28638299"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.23741"
                           xFract="0.26509597"
                           y3="0.17639"
                           yFract="0.02089929"
                           z3="6.40718"
                           zFract="0.28835194"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.11364"
                           xFract="0.01346445"
                           y3="0.08528"
                           yFract="0.01010427"
                           z3="4.25749"
                           zFract="0.19160621"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0428"
                           xFract="0.00507109"
                           y3="0.01325"
                           yFract="0.00156991"
                           z3="8.59857"
                           zFract="0.38697435"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.30785"
                           xFract="0.27344194"
                           y3="2.10754"
                           yFract="0.24970853"
                           z3="4.42812"
                           zFract="0.19928533"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.18235"
                           xFract="0.25857227"
                           y3="2.0807"
                           yFract="0.24652844"
                           z3="8.39801"
                           zFract="0.37794824"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.28524"
                           xFract="0.50772986"
                           y3="2.1011"
                           yFract="0.2489455"
                           z3="6.42593"
                           zFract="0.28919577"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.28397"
                           xFract="0.74454621"
                           y3="0.00267"
                           yFract="0.00031635"
                           z3="6.43518"
                           zFract="0.28961206"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.1469"
                           xFract="0.49133886"
                           y3="0.09458"
                           yFract="0.01120616"
                           z3="4.09878"
                           zFract="0.18446355"/>
                     <atom elementType="O"
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                           xFract="0.50161256"
                           y3="0.00546"
                           yFract="0.00064692"
                           z3="8.84567"
                           zFract="0.39809496"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.17214"
                           xFract="0.73129621"
                           y3="2.02321"
                           yFract="0.23971682"
                           z3="4.24436"
                           zFract="0.1910153"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32761"
                           xFract="0.74971682"
                           y3="2.11415"
                           yFract="0.25049171"
                           z3="8.51779"
                           zFract="0.38333888"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.02133"
                           xFract="0.00252725"
                           y3="6.41432"
                           yFract="0.75999052"
                           z3="6.38925"
                           zFract="0.287545"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.05714"
                           xFract="0.24373697"
                           y3="4.03822"
                           yFract="0.47846209"
                           z3="6.35436"
                           zFract="0.2859748"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="-0.06714"
                           xFract="-0.00795498"
                           y3="4.15091"
                           yFract="0.49181398"
                           z3="4.23572"
                           zFract="0.19062646"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.04874"
                           xFract="0.00577488"
                           y3="4.23897"
                           yFract="0.50224763"
                           z3="8.68585"
                           zFract="0.39090234"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
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                     <bond atomRefs2="a38 a51" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.26472"
                           xFract="0.50529858"
                           y3="2.03363"
                           yFract="0.24095142"
                           z3="8.49723"
                           zFract="0.38241359"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31761"
                           xFract="0.74853199"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="8.51305"
                           zFract="0.38312556"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.24031"
                           xFract="0.5024064"
                           y3="2.08617"
                           yFract="0.24717654"
                           z3="4.27788"
                           zFract="0.19252385"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26462"
                           xFract="0.50528673"
                           y3="6.41404"
                           yFract="0.75995735"
                           z3="8.46975"
                           zFract="0.38117687"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.20144"
                           xFract="0.26083412"
                           y3="-0.00658"
                           yFract="-0.00077962"
                           z3="8.46963"
                           zFract="0.38117147"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14699"
                           xFract="0.2543827"
                           y3="2.10622"
                           yFract="0.24955213"
                           z3="6.39746"
                           zFract="0.28791449"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2431"
                           xFract="0.50273697"
                           y3="6.34957"
                           yFract="0.75231872"
                           z3="4.22612"
                           zFract="0.19019442"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35041"
                           xFract="0.75241825"
                           y3="6.34216"
                           yFract="0.75144076"
                           z3="6.39283"
                           zFract="0.28770612"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13052"
                           xFract="0.25243128"
                           y3="0.03544"
                           yFract="0.00419905"
                           z3="4.23547"
                           zFract="0.19061521"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32144"
                           xFract="0.74898578"
                           y3="4.22218"
                           yFract="0.50025829"
                           z3="8.52886"
                           zFract="0.38383708"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3636"
                           xFract="0.75398104"
                           y3="2.11263"
                           yFract="0.25031161"
                           z3="6.38012"
                           zFract="0.28713411"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02799"
                           xFract="0.00331635"
                           y3="6.37531"
                           yFract="0.75536848"
                           z3="8.48009"
                           zFract="0.38164221"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1276"
                           xFract="0.25208531"
                           y3="6.33217"
                           yFract="0.75025711"
                           z3="6.3934"
                           zFract="0.28773177"/>
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                           id="a22"
                           x3="0.01632"
                           xFract="0.00193365"
                           y3="4.20691"
                           yFract="0.49844905"
                           z3="6.46007"
                           zFract="0.29073222"/>
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                           id="a23"
                           x3="2.09959"
                           xFract="0.24876659"
                           y3="4.21541"
                           yFract="0.49945616"
                           z3="4.22752"
                           zFract="0.19025743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35449"
                           xFract="0.75290166"
                           y3="4.21044"
                           yFract="0.4988673"
                           z3="4.27601"
                           zFract="0.19243969"/>
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                           x3="4.26535"
                           xFract="0.50537322"
                           y3="0.01712"
                           yFract="0.00202844"
                           z3="6.41565"
                           zFract="0.28873312"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3411"
                           xFract="0.75131517"
                           y3="0.01187"
                           yFract="0.0014064"
                           z3="4.25169"
                           zFract="0.19134518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04019"
                           xFract="0.00476185"
                           y3="2.12009"
                           yFract="0.2511955"
                           z3="4.24089"
                           zFract="0.19085914"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01282"
                           xFract="0.00151896"
                           y3="2.0938"
                           yFract="0.24808057"
                           z3="8.53392"
                           zFract="0.38406481"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.01168"
                           xFract="0.00138389"
                           y3="6.33292"
                           yFract="0.75034597"
                           z3="4.2530"
                           zFract="0.19140414"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21676"
                           xFract="0.49961611"
                           y3="4.22615"
                           yFract="0.50072867"
                           z3="6.43563"
                           zFract="0.28963231"/>
                     <atom elementType="Zn"
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                           x3="2.14107"
                           xFract="0.25368128"
                           y3="4.22934"
                           yFract="0.50110664"
                           z3="8.53615"
                           zFract="0.38416517"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.26579"
                           xFract="0.50542536"
                           y3="2.04052"
                           yFract="0.24176777"
                           z3="8.48572"
                           zFract="0.38189559"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3226"
                           xFract="0.74912322"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="8.51277"
                           zFract="0.38311296"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23277"
                           xFract="0.50151303"
                           y3="2.08586"
                           yFract="0.24713981"
                           z3="4.27526"
                           zFract="0.19240594"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.26667"
                           xFract="0.50552962"
                           y3="6.41359"
                           yFract="0.75990403"
                           z3="8.46945"
                           zFract="0.38116337"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19632"
                           xFract="0.26022749"
                           y3="-0.00462"
                           yFract="-0.00054739"
                           z3="8.46775"
                           zFract="0.38108686"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14578"
                           xFract="0.25423934"
                           y3="2.10736"
                           yFract="0.2496872"
                           z3="6.39723"
                           zFract="0.28790414"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24402"
                           xFract="0.50284597"
                           y3="6.35607"
                           yFract="0.75308886"
                           z3="4.22906"
                           zFract="0.19032673"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35362"
                           xFract="0.75279858"
                           y3="6.34092"
                           yFract="0.75129384"
                           z3="6.39398"
                           zFract="0.28775788"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13343"
                           xFract="0.25277607"
                           y3="0.03816"
                           yFract="0.00452133"
                           z3="4.23328"
                           zFract="0.19051665"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32445"
                           xFract="0.74934242"
                           y3="4.22195"
                           yFract="0.50023104"
                           z3="8.52859"
                           zFract="0.38382493"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36619"
                           xFract="0.75428791"
                           y3="2.11222"
                           yFract="0.25026303"
                           z3="6.37581"
                           zFract="0.28694014"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03209"
                           xFract="0.00380213"
                           y3="6.37439"
                           yFract="0.75525948"
                           z3="8.48961"
                           zFract="0.38207066"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12743"
                           xFract="0.25206517"
                           y3="6.33436"
                           yFract="0.75051659"
                           z3="6.39303"
                           zFract="0.28771512"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01701"
                           xFract="0.0020154"
                           y3="4.20857"
                           yFract="0.49864573"
                           z3="6.4583"
                           zFract="0.29065257"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10123"
                           xFract="0.2489609"
                           y3="4.21744"
                           yFract="0.49969668"
                           z3="4.22836"
                           zFract="0.19029523"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3539"
                           xFract="0.75283175"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="4.27835"
                           zFract="0.192545"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2630"
                           xFract="0.50509479"
                           y3="0.01164"
                           yFract="0.00137915"
                           z3="6.42846"
                           zFract="0.28930963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34287"
                           xFract="0.75152488"
                           y3="0.00718"
                           yFract="0.00085071"
                           z3="4.2557"
                           zFract="0.19152565"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0406"
                           xFract="0.00481043"
                           y3="2.12272"
                           yFract="0.25150711"
                           z3="4.24469"
                           zFract="0.19103015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01295"
                           xFract="0.00153436"
                           y3="2.09335"
                           yFract="0.24802725"
                           z3="8.53506"
                           zFract="0.38411611"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01038"
                           xFract="0.00122986"
                           y3="6.33515"
                           yFract="0.75061019"
                           z3="4.25199"
                           zFract="0.19135869"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2163"
                           xFract="0.49956161"
                           y3="4.22595"
                           yFract="0.50070498"
                           z3="6.43808"
                           zFract="0.28974257"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14108"
                           xFract="0.25368246"
                           y3="4.2293"
                           yFract="0.5011019"
                           z3="8.53797"
                           zFract="0.38424707"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03344"
                           xFract="0.00396209"
                           y3="0.02381"
                           yFract="0.00282109"
                           z3="6.4198"
                           zFract="0.28891989"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00829"
                           xFract="-0.00098223"
                           y3="2.04892"
                           yFract="0.24276303"
                           z3="6.37963"
                           zFract="0.28711206"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.23137"
                           xFract="0.26438033"
                           y3="0.17713"
                           yFract="0.02098697"
                           z3="6.40443"
                           zFract="0.28822817"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.11407"
                           xFract="0.0135154"
                           y3="0.07423"
                           yFract="0.00879502"
                           z3="4.2594"
                           zFract="0.19169217"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04442"
                           xFract="0.00526303"
                           y3="0.01014"
                           yFract="0.00120142"
                           z3="8.61212"
                           zFract="0.38758416"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.30579"
                           xFract="0.27319787"
                           y3="2.11262"
                           yFract="0.25031043"
                           z3="4.42877"
                           zFract="0.19931458"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1791"
                           xFract="0.2581872"
                           y3="2.08052"
                           yFract="0.24650711"
                           z3="8.39587"
                           zFract="0.37785194"/>
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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="4.2872"
                           xFract="0.50796209"
                           y3="2.09695"
                           yFract="0.24845379"
                           z3="6.41938"
                           zFract="0.28890099"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.28735"
                           xFract="0.74494668"
                           y3="0.00071"
                           yFract="0.00008412"
                           z3="6.42936"
                           zFract="0.28935014"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49215047"
                           y3="0.11041"
                           yFract="0.01308175"
                           z3="4.10662"
                           zFract="0.18481638"/>
                     <atom elementType="O"
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                           x3="4.23503"
                           xFract="0.50178081"
                           y3="0.00577"
                           yFract="0.00068365"
                           z3="8.83367"
                           zFract="0.39755491"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.19126"
                           xFract="0.73356161"
                           y3="2.01882"
                           yFract="0.23919668"
                           z3="4.23991"
                           zFract="0.19081503"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3261"
                           xFract="0.74953791"
                           y3="2.11196"
                           yFract="0.25023223"
                           z3="8.50764"
                           zFract="0.38288209"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.45">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.00814"
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                           xFract="0.5000"
                           y3="0.0000"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.10704"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.36166"
                           yFract="0.75375118"
                           z3="4.22978"
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                           y3="6.34034"
                           yFract="0.75122512"
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                           y3="0.04008"
                           yFract="0.00474882"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.74953436"
                           y3="4.22044"
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                           z3="8.52945"
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                           xFract="0.75427844"
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                           yFract="0.25011493"
                           z3="6.37186"
                           zFract="0.28676238"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.00399763"
                           y3="6.37509"
                           yFract="0.75534242"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.33584"
                           yFract="0.75069194"
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                           yFract="0.49875829"
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                           yFract="0.0000"
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                           yFract="0.00052251"
                           z3="4.2557"
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                           xFract="0.0000"
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                           zFract="0.0000"/>
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                           yFract="0.25191351"
                           z3="4.24715"
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                           xFract="0.2500"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <bond atomRefs2="a30 a51" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.26837"
                           xFract="0.50573104"
                           y3="2.05023"
                           yFract="0.24291825"
                           z3="8.47869"
                           zFract="0.38157921"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33156"
                           xFract="0.75018483"
                           y3="0.0097"
                           yFract="0.00114929"
                           z3="8.50269"
                           zFract="0.38265932"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23782"
                           xFract="0.50211137"
                           y3="2.09167"
                           yFract="0.2478282"
                           z3="4.27589"
                           zFract="0.19243429"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27211"
                           xFract="0.50617417"
                           y3="6.41566"
                           yFract="0.76014929"
                           z3="8.46317"
                           zFract="0.38088074"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19193"
                           xFract="0.25970735"
                           y3="-0.00146"
                           yFract="-0.00017299"
                           z3="8.46575"
                           zFract="0.38099685"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14345"
                           xFract="0.25396327"
                           y3="2.10746"
                           yFract="0.24969905"
                           z3="6.3952"
                           zFract="0.28781278"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24549"
                           xFract="0.50302014"
                           y3="6.36476"
                           yFract="0.75411848"
                           z3="4.22816"
                           zFract="0.19028623"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35748"
                           xFract="0.75325592"
                           y3="6.33768"
                           yFract="0.75090995"
                           z3="6.39455"
                           zFract="0.28778353"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13448"
                           xFract="0.25290047"
                           y3="0.04596"
                           yFract="0.0054455"
                           z3="4.23617"
                           zFract="0.19064671"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32836"
                           xFract="0.74980569"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.52762"
                           zFract="0.38378128"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3657"
                           xFract="0.75422986"
                           y3="2.10819"
                           yFract="0.24978555"
                           z3="6.36595"
                           zFract="0.2864964"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03238"
                           xFract="0.00383649"
                           y3="6.37587"
                           yFract="0.75543483"
                           z3="8.49741"
                           zFract="0.38242169"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13069"
                           xFract="0.25245142"
                           y3="6.33668"
                           yFract="0.75079147"
                           z3="6.38883"
                           zFract="0.2875261"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01783"
                           xFract="0.00211256"
                           y3="4.21076"
                           yFract="0.49890521"
                           z3="6.4544"
                           zFract="0.29047705"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10839"
                           xFract="0.24980924"
                           y3="4.22504"
                           yFract="0.50059716"
                           z3="4.23645"
                           zFract="0.19065932"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35317"
                           xFract="0.75274526"
                           y3="4.20956"
                           yFract="0.49876303"
                           z3="4.2785"
                           zFract="0.19255176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25828"
                           xFract="0.50453555"
                           y3="0.0026"
                           yFract="0.00030806"
                           z3="6.44897"
                           zFract="0.29023267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34045"
                           xFract="0.75123815"
                           y3="0.00462"
                           yFract="0.00054739"
                           z3="4.2506"
                           zFract="0.19129613"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04443"
                           xFract="0.00526422"
                           y3="2.12813"
                           yFract="0.2521481"
                           z3="4.24969"
                           zFract="0.19125518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00919"
                           xFract="0.00108886"
                           y3="2.0925"
                           yFract="0.24792654"
                           z3="8.5383"
                           zFract="0.38426193"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01321"
                           xFract="0.00156517"
                           y3="6.34233"
                           yFract="0.7514609"
                           z3="4.25298"
                           zFract="0.19140324"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21385"
                           xFract="0.49927133"
                           y3="4.21982"
                           yFract="0.49997867"
                           z3="6.43948"
                           zFract="0.28980558"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14336"
                           xFract="0.25395261"
                           y3="4.22803"
                           yFract="0.50095142"
                           z3="8.54102"
                           zFract="0.38438434"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03319"
                           xFract="0.00393246"
                           y3="0.02118"
                           yFract="0.00250948"
                           z3="6.42356"
                           zFract="0.28908911"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00685"
                           xFract="-0.00081161"
                           y3="2.0499"
                           yFract="0.24287915"
                           z3="6.40162"
                           zFract="0.28810171"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.22229"
                           xFract="0.2633045"
                           y3="0.18004"
                           yFract="0.02133175"
                           z3="6.40349"
                           zFract="0.28818587"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.11794"
                           xFract="0.01397393"
                           y3="0.05871"
                           yFract="0.00695616"
                           z3="4.26168"
                           zFract="0.19179478"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04722"
                           xFract="0.00559479"
                           y3="0.00744"
                           yFract="0.00088152"
                           z3="8.63642"
                           zFract="0.38867777"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.29101"
                           xFract="0.27144668"
                           y3="2.11423"
                           yFract="0.25050118"
                           z3="4.42605"
                           zFract="0.19919217"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.18371"
                           xFract="0.25873341"
                           y3="2.07652"
                           yFract="0.24603318"
                           z3="8.39142"
                           zFract="0.37765167"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2877"
                           xFract="0.50802133"
                           y3="2.09609"
                           yFract="0.2483519"
                           z3="6.40089"
                           zFract="0.28806886"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <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="Ni"
                           id="a1"
                           x3="4.2680"
                           xFract="0.5056872"
                           y3="2.05356"
                           yFract="0.2433128"
                           z3="8.47798"
                           zFract="0.38154725"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33726"
                           xFract="0.75086019"
                           y3="0.01031"
                           yFract="0.00122156"
                           z3="8.49763"
                           zFract="0.38243159"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23503"
                           xFract="0.50178081"
                           y3="2.08316"
                           yFract="0.24681991"
                           z3="4.27169"
                           zFract="0.19224527"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27522"
                           xFract="0.50654265"
                           y3="6.41288"
                           yFract="0.75981991"
                           z3="8.46354"
                           zFract="0.38089739"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19079"
                           xFract="0.25957227"
                           y3="-0.00034"
                           yFract="-0.00004028"
                           z3="8.46685"
                           zFract="0.38104635"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14104"
                           xFract="0.25367773"
                           y3="2.10605"
                           yFract="0.24953199"
                           z3="6.39809"
                           zFract="0.28794284"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24634"
                           xFract="0.50312085"
                           y3="6.36655"
                           yFract="0.75433057"
                           z3="4.22669"
                           zFract="0.19022007"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35776"
                           xFract="0.7532891"
                           y3="6.33436"
                           yFract="0.75051659"
                           z3="6.39261"
                           zFract="0.28769622"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13778"
                           xFract="0.25329147"
                           y3="0.04706"
                           yFract="0.00557583"
                           z3="4.23887"
                           zFract="0.19076823"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32863"
                           xFract="0.74983768"
                           y3="4.21969"
                           yFract="0.49996327"
                           z3="8.52349"
                           zFract="0.38359541"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36715"
                           xFract="0.75440166"
                           y3="2.10545"
                           yFract="0.2494609"
                           z3="6.36274"
                           zFract="0.28635194"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03148"
                           xFract="0.00372986"
                           y3="6.37583"
                           yFract="0.75543009"
                           z3="8.49908"
                           zFract="0.38249685"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13401"
                           xFract="0.25284479"
                           y3="6.33587"
                           yFract="0.7506955"
                           z3="6.38796"
                           zFract="0.28748695"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01801"
                           xFract="0.00213389"
                           y3="4.20758"
                           yFract="0.49852844"
                           z3="6.45117"
                           zFract="0.29033168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="4.23035"
                           yFract="0.5012263"
                           z3="4.24276"
                           zFract="0.19094329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35661"
                           xFract="0.75315284"
                           y3="4.21236"
                           yFract="0.49909479"
                           z3="4.27528"
                           zFract="0.19240684"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25815"
                           xFract="0.50452014"
                           y3="0.00369"
                           yFract="0.0004372"
                           z3="6.45235"
                           zFract="0.29038479"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33812"
                           xFract="0.75096209"
                           y3="0.00735"
                           yFract="0.00087085"
                           z3="4.24652"
                           zFract="0.19111251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.04908"
                           xFract="0.00581517"
                           y3="2.13125"
                           yFract="0.25251777"
                           z3="4.2519"
                           zFract="0.19135464"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00851"
                           xFract="0.00100829"
                           y3="2.0928"
                           yFract="0.24796209"
                           z3="8.54068"
                           zFract="0.38436904"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01666"
                           xFract="0.00197393"
                           y3="6.34847"
                           yFract="0.75218839"
                           z3="4.25306"
                           zFract="0.19140684"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21513"
                           xFract="0.49942299"
                           y3="4.21512"
                           yFract="0.4994218"
                           z3="6.43951"
                           zFract="0.28980693"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14401"
                           xFract="0.25402962"
                           y3="4.2272"
                           yFract="0.50085308"
                           z3="8.5426"
                           zFract="0.38445545"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0345"
                           xFract="0.00408768"
                           y3="0.02305"
                           yFract="0.00273104"
                           z3="6.42346"
                           zFract="0.28908461"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00701"
                           xFract="-0.00083057"
                           y3="2.04972"
                           yFract="0.24285782"
                           z3="6.41826"
                           zFract="0.28885059"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.2182"
                           xFract="0.26281991"
                           y3="0.18248"
                           yFract="0.02162085"
                           z3="6.40245"
                           zFract="0.28813906"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.11166"
                           xFract="0.01322986"
                           y3="0.05538"
                           yFract="0.00656161"
                           z3="4.26509"
                           zFract="0.19194824"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04712"
                           xFract="0.00558294"
                           y3="0.00783"
                           yFract="0.00092773"
                           z3="8.6480"
                           zFract="0.38919892"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.27912"
                           xFract="0.27003791"
                           y3="2.11419"
                           yFract="0.25049645"
                           z3="4.42397"
                           zFract="0.19909856"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19156"
                           xFract="0.25966351"
                           y3="2.07639"
                           yFract="0.24601777"
                           z3="8.39058"
                           zFract="0.37761386"/>
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                           id="a51"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50807701"
                           y3="2.09625"
                           yFract="0.24837085"
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                           zFract="0.28763591"/>
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                           id="a53"
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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="0.74623104"
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                           yFract="-0.00090403"
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                           zFract="0.2889856"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                           zFract="0.19073807"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.26866"
                           xFract="0.5057654"
                           y3="2.05437"
                           yFract="0.24340877"
                           z3="8.47606"
                           zFract="0.38146085"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3395"
                           xFract="0.75112559"
                           y3="0.01022"
                           yFract="0.0012109"
                           z3="8.4974"
                           zFract="0.38242124"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23717"
                           xFract="0.50203436"
                           y3="2.08375"
                           yFract="0.24688981"
                           z3="4.27005"
                           zFract="0.19217147"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27468"
                           xFract="0.50647867"
                           y3="6.41001"
                           yFract="0.75947986"
                           z3="8.46353"
                           zFract="0.38089694"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19029"
                           xFract="0.25951303"
                           y3="-0.00075"
                           yFract="-0.00008886"
                           z3="8.46681"
                           zFract="0.38104455"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14081"
                           xFract="0.25365047"
                           y3="2.10857"
                           yFract="0.24983057"
                           z3="6.39858"
                           zFract="0.2879649"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24683"
                           xFract="0.50317891"
                           y3="6.36429"
                           yFract="0.7540628"
                           z3="4.22645"
                           zFract="0.19020927"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35708"
                           xFract="0.75320853"
                           y3="6.3343"
                           yFract="0.75050948"
                           z3="6.39101"
                           zFract="0.28762421"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13577"
                           xFract="0.25305332"
                           y3="0.04418"
                           yFract="0.0052346"
                           z3="4.2387"
                           zFract="0.19076058"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32826"
                           xFract="0.74979384"
                           y3="4.21856"
                           yFract="0.49982938"
                           z3="8.52223"
                           zFract="0.3835387"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36751"
                           xFract="0.75444431"
                           y3="2.10556"
                           yFract="0.24947393"
                           z3="6.36376"
                           zFract="0.28639784"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0320"
                           xFract="0.00379147"
                           y3="6.37557"
                           yFract="0.75539929"
                           z3="8.50136"
                           zFract="0.38259946"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13574"
                           xFract="0.25304976"
                           y3="6.33474"
                           yFract="0.75056161"
                           z3="6.38778"
                           zFract="0.28747885"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01906"
                           xFract="0.00225829"
                           y3="4.20528"
                           yFract="0.49825592"
                           z3="6.44932"
                           zFract="0.29024842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11322"
                           xFract="0.25038152"
                           y3="4.23173"
                           yFract="0.50138981"
                           z3="4.24488"
                           zFract="0.1910387"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35551"
                           xFract="0.75302251"
                           y3="4.21411"
                           yFract="0.49930213"
                           z3="4.27379"
                           zFract="0.19233978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25864"
                           xFract="0.5045782"
                           y3="0.00479"
                           yFract="0.00056754"
                           z3="6.45038"
                           zFract="0.29029613"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33676"
                           xFract="0.75080095"
                           y3="0.00748"
                           yFract="0.00088626"
                           z3="4.24741"
                           zFract="0.19115257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05063"
                           xFract="0.00599882"
                           y3="2.13383"
                           yFract="0.25282346"
                           z3="4.2538"
                           zFract="0.19144014"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00856"
                           xFract="0.00101422"
                           y3="2.09303"
                           yFract="0.24798934"
                           z3="8.54381"
                           zFract="0.3845099"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01751"
                           xFract="0.00207464"
                           y3="6.35039"
                           yFract="0.75241588"
                           z3="4.25311"
                           zFract="0.19140909"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2171"
                           xFract="0.4996564"
                           y3="4.21386"
                           yFract="0.49927251"
                           z3="6.43774"
                           zFract="0.28972727"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14437"
                           xFract="0.25407227"
                           y3="4.22722"
                           yFract="0.50085545"
                           z3="8.54303"
                           zFract="0.3844748"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03511"
                           xFract="0.00415995"
                           y3="0.02328"
                           yFract="0.00275829"
                           z3="6.42349"
                           zFract="0.28908596"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="-0.00595"
                           xFract="-0.00070498"
                           y3="2.05025"
                           yFract="0.24292062"
                           z3="6.42533"
                           zFract="0.28916877"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.21684"
                           xFract="0.26265877"
                           y3="0.18221"
                           yFract="0.02158886"
                           z3="6.40269"
                           zFract="0.28814986"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
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                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <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="Ni"
                           id="a1"
                           x3="4.26888"
                           xFract="0.50579147"
                           y3="2.05464"
                           yFract="0.24344076"
                           z3="8.47542"
                           zFract="0.38143204"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34026"
                           xFract="0.75121564"
                           y3="0.01018"
                           yFract="0.00120616"
                           z3="8.49733"
                           zFract="0.38241809"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23789"
                           xFract="0.50211967"
                           y3="2.08395"
                           yFract="0.24691351"
                           z3="4.2695"
                           zFract="0.19214671"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2745"
                           xFract="0.50645735"
                           y3="6.40905"
                           yFract="0.75936611"
                           z3="8.46352"
                           zFract="0.38089649"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19013"
                           xFract="0.25949408"
                           y3="-0.00089"
                           yFract="-0.00010545"
                           z3="8.4668"
                           zFract="0.3810441"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14074"
                           xFract="0.25364218"
                           y3="2.10942"
                           yFract="0.24993128"
                           z3="6.39874"
                           zFract="0.2879721"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24699"
                           xFract="0.50319787"
                           y3="6.36353"
                           yFract="0.75397275"
                           z3="4.22637"
                           zFract="0.19020567"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35685"
                           xFract="0.75318128"
                           y3="6.33428"
                           yFract="0.75050711"
                           z3="6.39047"
                           zFract="0.28759991"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13509"
                           xFract="0.25297275"
                           y3="0.04322"
                           yFract="0.00512085"
                           z3="4.23864"
                           zFract="0.19075788"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32813"
                           xFract="0.74977844"
                           y3="4.21818"
                           yFract="0.49978436"
                           z3="8.52181"
                           zFract="0.3835198"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36763"
                           xFract="0.75445853"
                           y3="2.10559"
                           yFract="0.24947749"
                           z3="6.3641"
                           zFract="0.28641314"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03218"
                           xFract="0.0038128"
                           y3="6.37549"
                           yFract="0.75538981"
                           z3="8.50213"
                           zFract="0.38263411"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13632"
                           xFract="0.25311848"
                           y3="6.33437"
                           yFract="0.75051777"
                           z3="6.38772"
                           zFract="0.28747615"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01941"
                           xFract="0.00229976"
                           y3="4.20451"
                           yFract="0.49816469"
                           z3="6.4487"
                           zFract="0.29022052"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11368"
                           xFract="0.25043602"
                           y3="4.2322"
                           yFract="0.5014455"
                           z3="4.24559"
                           zFract="0.19107066"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35514"
                           xFract="0.75297867"
                           y3="4.2147"
                           yFract="0.49937204"
                           z3="4.2733"
                           zFract="0.19231773"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25881"
                           xFract="0.50459834"
                           y3="0.00516"
                           yFract="0.00061137"
                           z3="6.44972"
                           zFract="0.29026643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33631"
                           xFract="0.75074763"
                           y3="0.00753"
                           yFract="0.00089218"
                           z3="4.2477"
                           zFract="0.19116562"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05116"
                           xFract="0.00606161"
                           y3="2.1347"
                           yFract="0.25292654"
                           z3="4.25444"
                           zFract="0.19146895"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00857"
                           xFract="0.0010154"
                           y3="2.09311"
                           yFract="0.24799882"
                           z3="8.54486"
                           zFract="0.38455716"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01779"
                           xFract="0.00210782"
                           y3="6.35103"
                           yFract="0.75249171"
                           z3="4.25312"
                           zFract="0.19140954"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21777"
                           xFract="0.49973578"
                           y3="4.21343"
                           yFract="0.49922156"
                           z3="6.43714"
                           zFract="0.28970027"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14449"
                           xFract="0.25408649"
                           y3="4.22723"
                           yFract="0.50085664"
                           z3="8.54318"
                           zFract="0.38448155"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03531"
                           xFract="0.00418365"
                           y3="0.02336"
                           yFract="0.00276777"
                           z3="6.4235"
                           zFract="0.28908641"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00559"
                           xFract="-0.00066232"
                           y3="2.05043"
                           yFract="0.24294194"
                           z3="6.4277"
                           zFract="0.28927543"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.21638"
                           xFract="0.26260427"
                           y3="0.18212"
                           yFract="0.0215782"
                           z3="6.40278"
                           zFract="0.28815392"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.10985"
                           xFract="0.0130154"
                           y3="0.05644"
                           yFract="0.0066872"
                           z3="4.26849"
                           zFract="0.19210126"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04577"
                           xFract="0.00542299"
                           y3="0.00921"
                           yFract="0.00109123"
                           z3="8.65101"
                           zFract="0.38933438"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.26747"
                           xFract="0.26865758"
                           y3="2.11218"
                           yFract="0.25025829"
                           z3="4.42516"
                           zFract="0.19915212"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19543"
                           xFract="0.26012204"
                           y3="2.07652"
                           yFract="0.24603318"
                           z3="8.39263"
                           zFract="0.37770612"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.28874"
                           xFract="0.50814455"
                           y3="2.09525"
                           yFract="0.24825237"
                           z3="6.38802"
                           zFract="0.28748965"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.29951"
                           xFract="0.74638744"
                           y3="-0.0092"
                           yFract="-0.00109005"
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                           zFract="0.28882358"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           x3="4.16316"
                           xFract="0.4932654"
                           y3="0.08301"
                           yFract="0.00983531"
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                           zFract="0.1849874"/>
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                           xFract="0.50226777"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="8.77542"
                           zFract="0.39493339"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.22469"
                           xFract="0.73752251"
                           y3="2.03513"
                           yFract="0.24112915"
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                           zFract="0.19061701"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31921"
                           xFract="0.74872156"
                           y3="2.10989"
                           yFract="0.24998697"
                           z3="8.49419"
                           zFract="0.38227678"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.04958"
                           xFract="0.00587441"
                           y3="6.40634"
                           yFract="0.75904502"
                           z3="6.41897"
                           zFract="0.28888254"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.07638"
                           xFract="0.24601659"
                           y3="4.02953"
                           yFract="0.47743246"
                           z3="6.38309"
                           zFract="0.28726778"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="-0.0341"
                           xFract="-0.00404028"
                           y3="4.19812"
                           yFract="0.49740758"
                           z3="4.26903"
                           zFract="0.19212556"/>
                     <atom elementType="O"
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                           x3="0.04909"
                           xFract="0.00581635"
                           y3="4.24456"
                           yFract="0.50290995"
                           z3="8.69967"
                           zFract="0.3915243"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.26877"
                           xFract="0.50577844"
                           y3="2.0545"
                           yFract="0.24342417"
                           z3="8.47574"
                           zFract="0.38144644"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.33988"
                           xFract="0.75117062"
                           y3="0.0102"
                           yFract="0.00120853"
                           z3="8.49736"
                           zFract="0.38241944"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23753"
                           xFract="0.50207701"
                           y3="2.08385"
                           yFract="0.24690166"
                           z3="4.26978"
                           zFract="0.19215932"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27459"
                           xFract="0.50646801"
                           y3="6.40953"
                           yFract="0.75942299"
                           z3="8.46352"
                           zFract="0.38089649"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19021"
                           xFract="0.25950355"
                           y3="-0.00082"
                           yFract="-0.00009716"
                           z3="8.4668"
                           zFract="0.3810441"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14077"
                           xFract="0.25364573"
                           y3="2.1090"
                           yFract="0.24988152"
                           z3="6.39866"
                           zFract="0.2879685"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24691"
                           xFract="0.50318839"
                           y3="6.36391"
                           yFract="0.75401777"
                           z3="4.22641"
                           zFract="0.19020747"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35697"
                           xFract="0.7531955"
                           y3="6.33429"
                           yFract="0.75050829"
                           z3="6.39074"
                           zFract="0.28761206"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13543"
                           xFract="0.25301303"
                           y3="0.0437"
                           yFract="0.00517773"
                           z3="4.23867"
                           zFract="0.19075923"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3282"
                           xFract="0.74978673"
                           y3="4.21837"
                           yFract="0.49980687"
                           z3="8.52202"
                           zFract="0.38352925"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36757"
                           xFract="0.75445142"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="6.36393"
                           zFract="0.28640549"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03209"
                           xFract="0.00380213"
                           y3="6.37553"
                           yFract="0.75539455"
                           z3="8.50175"
                           zFract="0.38261701"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13603"
                           xFract="0.25308412"
                           y3="6.33456"
                           yFract="0.75054028"
                           z3="6.38775"
                           zFract="0.2874775"/>
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                           x3="0.01923"
                           xFract="0.00227844"
                           y3="4.20489"
                           yFract="0.49820972"
                           z3="6.44901"
                           zFract="0.29023447"/>
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                           xFract="0.25040877"
                           y3="4.23197"
                           yFract="0.50141825"
                           z3="4.24524"
                           zFract="0.19105491"/>
                     <atom elementType="Cu"
                           id="a24"
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                           xFract="0.75300118"
                           y3="4.2144"
                           yFract="0.49933649"
                           z3="4.27355"
                           zFract="0.19232898"/>
                     <atom elementType="Cu"
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                           xFract="0.50458886"
                           y3="0.00497"
                           yFract="0.00058886"
                           z3="6.45005"
                           zFract="0.29028128"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33653"
                           xFract="0.7507737"
                           y3="0.00751"
                           yFract="0.00088981"
                           z3="4.24755"
                           zFract="0.19115887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05089"
                           xFract="0.00602962"
                           y3="2.13426"
                           yFract="0.25287441"
                           z3="4.25412"
                           zFract="0.19145455"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00856"
                           xFract="0.00101422"
                           y3="2.09307"
                           yFract="0.24799408"
                           z3="8.54433"
                           zFract="0.3845333"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00209123"
                           y3="6.35071"
                           yFract="0.75245379"
                           z3="4.25312"
                           zFract="0.19140954"/>
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                           xFract="0.4996955"
                           y3="4.21365"
                           yFract="0.49924763"
                           z3="6.43744"
                           zFract="0.28971377"/>
                     <atom elementType="Zn"
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                           x3="2.14443"
                           xFract="0.25407938"
                           y3="4.22722"
                           yFract="0.50085545"
                           z3="8.54311"
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                     <bond atomRefs2="a30 a51" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="Ni"
                           id="a1"
                           x3="4.26944"
                           xFract="0.50585782"
                           y3="2.05336"
                           yFract="0.2432891"
                           z3="8.47367"
                           zFract="0.38135329"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33986"
                           xFract="0.75116825"
                           y3="0.00879"
                           yFract="0.00104147"
                           z3="8.49775"
                           zFract="0.38243699"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23506"
                           xFract="0.50178436"
                           y3="2.08806"
                           yFract="0.24740047"
                           z3="4.2692"
                           zFract="0.19213321"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27376"
                           xFract="0.50636967"
                           y3="6.4078"
                           yFract="0.75921801"
                           z3="8.46255"
                           zFract="0.38085284"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1912"
                           xFract="0.25962085"
                           y3="-0.00077"
                           yFract="-0.00009123"
                           z3="8.46511"
                           zFract="0.38096805"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1412"
                           xFract="0.25369668"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="6.39993"
                           zFract="0.28802565"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24633"
                           xFract="0.50311967"
                           y3="6.36038"
                           yFract="0.75359953"
                           z3="4.2260"
                           zFract="0.19018902"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35785"
                           xFract="0.75329976"
                           y3="6.33515"
                           yFract="0.75061019"
                           z3="6.3906"
                           zFract="0.28760576"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13501"
                           xFract="0.25296327"
                           y3="0.04203"
                           yFract="0.00497986"
                           z3="4.23826"
                           zFract="0.19074077"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32797"
                           xFract="0.74975948"
                           y3="4.21773"
                           yFract="0.49973104"
                           z3="8.52216"
                           zFract="0.38353555"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36906"
                           xFract="0.75462796"
                           y3="2.10607"
                           yFract="0.24953436"
                           z3="6.36616"
                           zFract="0.28650585"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03281"
                           xFract="0.00388744"
                           y3="6.37516"
                           yFract="0.75535071"
                           z3="8.50232"
                           zFract="0.38264266"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13555"
                           xFract="0.25302725"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="6.38739"
                           zFract="0.2874613"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02033"
                           xFract="0.00240877"
                           y3="4.2047"
                           yFract="0.4981872"
                           z3="6.44767"
                           zFract="0.29017417"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11425"
                           xFract="0.25050355"
                           y3="4.23187"
                           yFract="0.5014064"
                           z3="4.24543"
                           zFract="0.19106346"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3549"
                           xFract="0.75295024"
                           y3="4.21558"
                           yFract="0.4994763"
                           z3="4.27296"
                           zFract="0.19230243"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25792"
                           xFract="0.50449289"
                           y3="0.00524"
                           yFract="0.00062085"
                           z3="6.4458"
                           zFract="0.29009001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33606"
                           xFract="0.75071801"
                           y3="0.00807"
                           yFract="0.00095616"
                           z3="4.24929"
                           zFract="0.19123717"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05103"
                           xFract="0.00604621"
                           y3="2.13523"
                           yFract="0.25298934"
                           z3="4.25705"
                           zFract="0.19158641"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0094"
                           xFract="0.00111374"
                           y3="2.09288"
                           yFract="0.24797156"
                           z3="8.54929"
                           zFract="0.38475653"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01738"
                           xFract="0.00205924"
                           y3="6.35055"
                           yFract="0.75243483"
                           z3="4.25351"
                           zFract="0.19142709"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2198"
                           xFract="0.4999763"
                           y3="4.21362"
                           yFract="0.49924408"
                           z3="6.4346"
                           zFract="0.28958596"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14495"
                           xFract="0.254141"
                           y3="4.22692"
                           yFract="0.50081991"
                           z3="8.54322"
                           zFract="0.38448335"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03613"
                           xFract="0.00428081"
                           y3="0.02324"
                           yFract="0.00275355"
                           z3="6.42446"
                           zFract="0.28912961"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00537"
                           xFract="-0.00063626"
                           y3="2.05045"
                           yFract="0.24294431"
                           z3="6.42971"
                           zFract="0.28936589"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.21704"
                           xFract="0.26268246"
                           y3="0.18473"
                           yFract="0.02188744"
                           z3="6.40427"
                           zFract="0.28822097"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.10884"
                           xFract="0.01289573"
                           y3="0.06138"
                           yFract="0.00727251"
                           z3="4.26889"
                           zFract="0.19211926"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04502"
                           xFract="0.00533412"
                           y3="0.00928"
                           yFract="0.00109953"
                           z3="8.65039"
                           zFract="0.38930648"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.26575"
                           xFract="0.26845379"
                           y3="2.1103"
                           yFract="0.25003555"
                           z3="4.42666"
                           zFract="0.19921962"/>
                     <atom elementType="O"
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                           x3="2.1961"
                           xFract="0.26020142"
                           y3="2.07597"
                           yFract="0.24596801"
                           z3="8.39438"
                           zFract="0.37778488"/>
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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="4.28991"
                           xFract="0.50828318"
                           y3="2.09587"
                           yFract="0.24832583"
                           z3="6.38734"
                           zFract="0.28745905"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.29979"
                           xFract="0.74642062"
                           y3="-0.00835"
                           yFract="-0.00098934"
                           z3="6.41718"
                           zFract="0.28880198"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49333057"
                           y3="0.08342"
                           yFract="0.00988389"
                           z3="4.11081"
                           zFract="0.18500495"/>
                     <atom elementType="O"
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                           x3="4.24037"
                           xFract="0.50241351"
                           y3="-0.00105"
                           yFract="-0.00012441"
                           z3="8.77533"
                           zFract="0.39492934"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.22903"
                           xFract="0.73803673"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="Ni"
                           id="a1"
                           x3="4.2704"
                           xFract="0.50597156"
                           y3="2.05071"
                           yFract="0.24297512"
                           z3="8.47171"
                           zFract="0.38126508"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3384"
                           xFract="0.75099526"
                           y3="0.0067"
                           yFract="0.00079384"
                           z3="8.49795"
                           zFract="0.38244599"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23418"
                           xFract="0.50168009"
                           y3="2.09098"
                           yFract="0.24774645"
                           z3="4.26901"
                           zFract="0.19212466"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27287"
                           xFract="0.50626422"
                           y3="6.40603"
                           yFract="0.75900829"
                           z3="8.46072"
                           zFract="0.38077048"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19328"
                           xFract="0.2598673"
                           y3="-0.00148"
                           yFract="-0.00017536"
                           z3="8.46418"
                           zFract="0.38092619"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14043"
                           xFract="0.25360545"
                           y3="2.10546"
                           yFract="0.24946209"
                           z3="6.40176"
                           zFract="0.28810801"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24512"
                           xFract="0.5029763"
                           y3="6.35667"
                           yFract="0.75315995"
                           z3="4.2255"
                           zFract="0.19016652"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35941"
                           xFract="0.7534846"
                           y3="6.33651"
                           yFract="0.75077133"
                           z3="6.39092"
                           zFract="0.28762016"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13551"
                           xFract="0.25302251"
                           y3="0.04102"
                           yFract="0.00486019"
                           z3="4.23715"
                           zFract="0.19069082"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3273"
                           xFract="0.74968009"
                           y3="4.21742"
                           yFract="0.49969431"
                           z3="8.52237"
                           zFract="0.383545"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.37142"
                           xFract="0.75490758"
                           y3="2.10622"
                           yFract="0.24955213"
                           z3="6.36877"
                           zFract="0.28662331"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03387"
                           xFract="0.00401303"
                           y3="6.3747"
                           yFract="0.75529621"
                           z3="8.50158"
                           zFract="0.38260936"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13454"
                           xFract="0.25290758"
                           y3="6.33173"
                           yFract="0.75020498"
                           z3="6.38826"
                           zFract="0.28750045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02233"
                           xFract="0.00264573"
                           y3="4.20462"
                           yFract="0.49817773"
                           z3="6.44626"
                           zFract="0.29011071"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11423"
                           xFract="0.25050118"
                           y3="4.23066"
                           yFract="0.50126303"
                           z3="4.24545"
                           zFract="0.19106436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35529"
                           xFract="0.75299645"
                           y3="4.21591"
                           yFract="0.4995154"
                           z3="4.27261"
                           zFract="0.19228668"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.25793"
                           xFract="0.50449408"
                           y3="0.00499"
                           yFract="0.00059123"
                           z3="6.43911"
                           zFract="0.28978893"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3355"
                           xFract="0.75065166"
                           y3="0.00961"
                           yFract="0.00113863"
                           z3="4.25116"
                           zFract="0.19132133"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05045"
                           xFract="0.00597749"
                           y3="2.13497"
                           yFract="0.25295853"
                           z3="4.26092"
                           zFract="0.19176058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01081"
                           xFract="0.00128081"
                           y3="2.0922"
                           yFract="0.247891"
                           z3="8.55531"
                           zFract="0.38502745"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01666"
                           xFract="0.00197393"
                           y3="6.34982"
                           yFract="0.75234834"
                           z3="4.25361"
                           zFract="0.19143159"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22178"
                           xFract="0.5002109"
                           y3="4.21413"
                           yFract="0.4993045"
                           z3="6.43184"
                           zFract="0.28946175"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1462"
                           xFract="0.2542891"
                           y3="4.22598"
                           yFract="0.50070853"
                           z3="8.54207"
                           zFract="0.38443159"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.03641"
                           xFract="0.00431398"
                           y3="0.02373"
                           yFract="0.00281161"
                           z3="6.4264"
                           zFract="0.28921692"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00417"
                           xFract="-0.00049408"
                           y3="2.04983"
                           yFract="0.24287085"
                           z3="6.43579"
                           zFract="0.28963951"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.21827"
                           xFract="0.2628282"
                           y3="0.18298"
                           yFract="0.02168009"
                           z3="6.40587"
                           zFract="0.28829298"/>
                     <atom elementType="O"
                           id="a45"
                           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="0.10737"
                           xFract="0.01272156"
                           y3="0.06954"
                           yFract="0.00823934"
                           z3="4.26951"
                           zFract="0.19214716"/>
                     <atom elementType="O"
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                           x3="0.04386"
                           xFract="0.00519668"
                           y3="0.00905"
                           yFract="0.00107227"
                           z3="8.64946"
                           zFract="0.38926463"/>
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                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26793602"
                           y3="2.10677"
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                           yFract="0.24843365"
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                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a37 a71" order="S"/>
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                     <bond atomRefs2="a39 a42" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="4.2707"
                           xFract="0.50600711"
                           y3="2.0499"
                           yFract="0.24287915"
                           z3="8.4720"
                           zFract="0.38127813"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33785"
                           xFract="0.75093009"
                           y3="0.00661"
                           yFract="0.00078318"
                           z3="8.49788"
                           zFract="0.38244284"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2354"
                           xFract="0.50182464"
                           y3="2.08948"
                           yFract="0.24756872"
                           z3="4.26929"
                           zFract="0.19213726"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.27306"
                           xFract="0.50628673"
                           y3="6.40592"
                           yFract="0.75899526"
                           z3="8.46025"
                           zFract="0.38074932"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.19387"
                           xFract="0.2599372"
                           y3="-0.00211"
                           yFract="-0.00025"
                           z3="8.4648"
                           zFract="0.3809541"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14033"
                           xFract="0.2535936"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="6.40238"
                           zFract="0.28813591"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.24492"
                           xFract="0.50295261"
                           y3="6.35722"
                           yFract="0.75322512"
                           z3="4.22544"
                           zFract="0.19016382"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35962"
                           xFract="0.75350948"
                           y3="6.33643"
                           yFract="0.75076185"
                           z3="6.39078"
                           zFract="0.28761386"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.13555"
                           xFract="0.25302725"
                           y3="0.04162"
                           yFract="0.00493128"
                           z3="4.23729"
                           zFract="0.19069712"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32712"
                           xFract="0.74965877"
                           y3="4.21763"
                           yFract="0.49971919"
                           z3="8.52191"
                           zFract="0.3835243"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.37174"
                           xFract="0.7549455"
                           y3="2.10629"
                           yFract="0.24956043"
                           z3="6.36896"
                           zFract="0.28663186"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.03407"
                           xFract="0.00403673"
                           y3="6.37466"
                           yFract="0.75529147"
                           z3="8.50067"
                           zFract="0.38256841"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13463"
                           xFract="0.25291825"
                           y3="6.33154"
                           yFract="0.75018246"
                           z3="6.38901"
                           zFract="0.2875342"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02257"
                           xFract="0.00267417"
                           y3="4.20451"
                           yFract="0.49816469"
                           z3="6.44628"
                           zFract="0.29011161"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11364"
                           xFract="0.25043128"
                           y3="4.23012"
                           yFract="0.50119905"
                           z3="4.24519"
                           zFract="0.19105266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3554"
                           xFract="0.75300948"
                           y3="4.21526"
                           yFract="0.49943839"
                           z3="4.27285"
                           zFract="0.19229748"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2584"
                           xFract="0.50454976"
                           y3="0.00517"
                           yFract="0.00061256"
                           z3="6.43786"
                           zFract="0.28973267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33547"
                           xFract="0.7506481"
                           y3="0.01015"
                           yFract="0.00120261"
                           z3="4.25069"
                           zFract="0.19130018"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.05022"
                           xFract="0.00595024"
                           y3="2.13407"
                           yFract="0.2528519"
                           z3="4.26111"
                           zFract="0.19176913"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0108"
                           xFract="0.00127962"
                           y3="2.09165"
                           yFract="0.24782583"
                           z3="8.55559"
                           zFract="0.38504005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01661"
                           xFract="0.00196801"
                           y3="6.35003"
                           yFract="0.75237322"
                           z3="4.25326"
                           zFract="0.19141584"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22191"
                           xFract="0.5002263"
                           y3="4.21447"
                           yFract="0.49934479"
                           z3="6.4323"
                           zFract="0.28948245"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.14674"
                           xFract="0.25435308"
                           y3="4.22571"
                           yFract="0.50067654"
                           z3="8.54166"
                           zFract="0.38441314"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0365"
                           xFract="0.00432464"
                           y3="0.02425"
                           yFract="0.00287322"
                           z3="6.42693"
                           zFract="0.28924077"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00369"
                           xFract="-0.0004372"
                           y3="2.0495"
                           yFract="0.24283175"
                           z3="6.43838"
                           zFract="0.28975608"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.21874"
                           xFract="0.26288389"
                           y3="0.18223"
                           yFract="0.02159123"
                           z3="6.40572"
                           zFract="0.28828623"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.10737"
                           xFract="0.01272156"
                           y3="0.07056"
                           yFract="0.00836019"
                           z3="4.26938"
                           zFract="0.19214131"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04382"
                           xFract="0.00519194"
                           y3="0.00855"
                           yFract="0.00101303"
                           z3="8.64934"
                           zFract="0.38925923"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.26061"
                           xFract="0.26784479"
                           y3="2.10694"
                           yFract="0.24963744"
                           z3="4.43013"
                           zFract="0.19937579"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.19843"
                           xFract="0.26047749"
                           y3="2.07355"
                           yFract="0.24568128"
                           z3="8.39741"
                           zFract="0.37792124"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2923"
                           xFract="0.50856635"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="6.38568"
                           zFract="0.28738434"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.29973"
                           xFract="0.74641351"
                           y3="-0.00691"
                           yFract="-0.00081872"
                           z3="6.41798"
                           zFract="0.28883798"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.16438"
                           xFract="0.49340995"
                           y3="0.08381"
                           yFract="0.00993009"
                           z3="4.11075"
                           zFract="0.18500225"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.24373"
                           xFract="0.50281161"
                           y3="-0.00601"
                           yFract="-0.00071209"
                           z3="8.77588"
                           zFract="0.3949541"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.23401"
                           xFract="0.73862678"
                           y3="2.03762"
                           yFract="0.24142417"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31931"
                           xFract="0.74873341"
                           y3="2.11068"
                           yFract="0.25008057"
                           z3="8.50072"
                           zFract="0.38257066"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.05106"
                           xFract="0.00604976"
                           y3="6.40842"
                           yFract="0.75929147"
                           z3="6.41268"
                           zFract="0.28859946"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.08054"
                           xFract="0.24650948"
                           y3="4.02748"
                           yFract="0.47718957"
                           z3="6.38368"
                           zFract="0.28729433"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a66"
                           x3="-0.02964"
                           xFract="-0.00351185"
                           y3="4.18688"
                           yFract="0.49607583"
                           z3="4.27039"
                           zFract="0.19218677"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.05126"
                           xFract="0.00607346"
                           y3="4.24207"
                           yFract="0.50261493"
                           z3="8.68984"
                           zFract="0.39108191"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.17405"
                           xFract="0.25758886"
                           y3="6.38159"
                           yFract="0.75611256"
                           z3="4.32519"
                           zFract="0.19465302"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.16409"
                           xFract="0.25640877"
                           y3="6.38537"
                           yFract="0.75656043"
                           z3="8.42332"
                           zFract="0.37908731"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.22527"
                           xFract="0.50062441"
                           y3="6.34211"
                           yFract="0.75143483"
                           z3="6.35727"
                           zFract="0.28610576"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.37519"
                           xFract="0.75535427"
                           y3="4.23114"
                           yFract="0.50131991"
                           z3="6.44716"
                           zFract="0.29015122"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.28455"
                           xFract="0.5076481"
                           y3="4.16137"
                           yFract="0.49305332"
                           z3="4.28408"
                           zFract="0.19280288"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.21731"
                           xFract="0.49968128"
                           y3="4.23053"
                           yFract="0.50124763"
                           z3="8.5682"
                           zFract="0.38560756"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.31417"
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                           y3="6.41066"
                           yFract="0.75955687"
                           z3="4.28143"
                           zFract="0.19268362"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.36401"
                           xFract="0.75402962"
                           y3="6.33193"
                           yFract="0.75022867"
                           z3="8.48279"
                           zFract="0.38176373"/>
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                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a17 a60" order="S"/>
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                     <bond atomRefs2="a17 a59" order="S"/>
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                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a58" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
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                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
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                     <bond atomRefs2="a21 a62" order="S"/>
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                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
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                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a53" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a46" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a58" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="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="80">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.009 0.009 0.007 0.001 -0.002 0.009 0.010 0.000 0.008 0.005 0.001 -0.001 0.001 -0.000 -0.000 0.002 0.002 0.001 0.001 0.002 -0.003 -0.002 -0.002 0.001 -0.004 -0.004 0.001 0.005 -0.004 0.001 0.003 0.003 -0.000 -0.000 -0.004 0.002 0.005 0.003 -0.006 -0.001 0.001 0.007 0.002 0.009 0.004 0.003 0.008 0.008 0.002 0.010 0.004 0.008 0.007 0.004 0.011 0.002 0.018 0.011 -0.002 0.008 0.005 0.004 0.000 0.004 0.002 0.006 0.003 -0.002 0.003 0.011 0.009 0.011 0.006 0.004 0.004 -0.001 0.008 0.005 0.003 0.008</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.274</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.784</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.417</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.475</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.42705342</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.41423428</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-421.42064385</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4308</array>
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                  <bond atomRefs2="a16 a74" order="S"/>
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                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a60" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a17 a60" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a17 a59" order="S"/>
                  <bond atomRefs2="a17 a74" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a73" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a19 a62" order="S"/>
                  <bond atomRefs2="a19 a70" order="S"/>
                  <bond atomRefs2="a20 a71" order="S"/>
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                  <bond atomRefs2="a20 a78" order="S"/>
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                  <bond atomRefs2="a30 a48" order="S"/>
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                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a33 a78" order="S"/>
                  <bond atomRefs2="a33 a73" order="S"/>
                  <bond atomRefs2="a33 a75" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a61" order="S"/>
                  <bond atomRefs2="a35 a76" order="S"/>
                  <bond atomRefs2="a35 a72" order="S"/>
                  <bond atomRefs2="a35 a77" order="S"/>
                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a64" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a37 a63" order="S"/>
                  <bond atomRefs2="a37 a61" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
                  <bond atomRefs2="a38 a75" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
