<?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">2024-02-12T16:30:58.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                        xFract="0.2500"
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                        yFract="0.2500"
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                        zFract="0.09495"/>
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                        yFract="0.7500"
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                        xFract="0.2500"
                        y3="6.3300"
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                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        y3="4.2200"
                        yFract="0.5000"
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                        y3="4.2200"
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        y3="6.3300"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
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                  <bond atomRefs2="a37 a62" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
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                  <bond atomRefs2="a40 a79" order="S"/>
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                  <bond atomRefs2="a40 a59" 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>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
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                  <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>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           y3="4.2200"
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                           z3="2.10979"
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                           id="a5"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                           z3="6.32959"
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                           x3="0.0000"
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                           z3="2.10979"
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                           y3="2.1100"
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                           z3="2.10979"
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                           y3="2.1100"
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                           z3="2.10979"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a13"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
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                           id="a16"
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                           xFract="0.7500"
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                           z3="6.32959"
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                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
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                           id="a19"
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                           id="a20"
                           x3="2.1100"
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                           z3="6.32959"
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a59" 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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21448"
                           xFract="0.49934597"
                           y3="6.32906"
                           yFract="0.74988863"
                           z3="8.43268"
                           zFract="0.37950855"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11938"
                           xFract="0.25111137"
                           y3="0.00266"
                           yFract="0.00031517"
                           z3="8.43544"
                           zFract="0.37963276"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11248"
                           xFract="0.25029384"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="6.3429"
                           zFract="0.28545905"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00276"
                           xFract="-0.00032701"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="4.21996"
                           zFract="0.18991719"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.33417"
                           xFract="0.75049408"
                           y3="-0.00475"
                           yFract="-0.0005628"
                           z3="4.21524"
                           zFract="0.18970477"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01714"
                           xFract="0.00203081"
                           y3="2.11387"
                           yFract="0.25045853"
                           z3="8.42213"
                           zFract="0.37903375"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3187"
                           xFract="0.74866114"
                           y3="4.2202"
                           yFract="0.5000237"
                           z3="8.42805"
                           zFract="0.37930018"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3296"
                           xFract="0.74995261"
                           y3="6.32545"
                           yFract="0.7494609"
                           z3="6.3255"
                           zFract="0.28467597"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32522"
                           xFract="0.74943365"
                           y3="2.11457"
                           yFract="0.25054147"
                           z3="6.33117"
                           zFract="0.28493114"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31514"
                           xFract="0.74823934"
                           y3="-0.00023"
                           yFract="-0.00002725"
                           z3="8.42733"
                           zFract="0.37926778"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11042"
                           xFract="0.25004976"
                           y3="6.32771"
                           yFract="0.74972867"
                           z3="6.32987"
                           zFract="0.28487264"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21461"
                           xFract="0.49936137"
                           y3="2.11064"
                           yFract="0.25007583"
                           z3="8.47758"
                           zFract="0.38152925"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00364"
                           xFract="0.00043128"
                           y3="2.10677"
                           yFract="0.2496173"
                           z3="4.22473"
                           zFract="0.19013186"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11385"
                           xFract="0.25045616"
                           y3="4.21738"
                           yFract="0.49968957"
                           z3="8.4668"
                           zFract="0.3810441"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11078"
                           xFract="0.25009242"
                           y3="4.21805"
                           yFract="0.49976896"
                           z3="4.22819"
                           zFract="0.19028758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00466"
                           xFract="0.00055213"
                           y3="4.21608"
                           yFract="0.49953555"
                           z3="6.33434"
                           zFract="0.28507381"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22092"
                           xFract="0.500109"
                           y3="6.33021"
                           yFract="0.75002488"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10731"
                           xFract="0.24968128"
                           y3="0.00267"
                           yFract="0.00031635"
                           z3="4.22111"
                           zFract="0.18996895"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21268"
                           xFract="0.4991327"
                           y3="4.21273"
                           yFract="0.49913863"
                           z3="6.34331"
                           zFract="0.2854775"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21346"
                           xFract="0.49922512"
                           y3="2.10978"
                           yFract="0.24997393"
                           z3="4.22665"
                           zFract="0.19021827"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00684"
                           xFract="0.00081043"
                           y3="0.00404"
                           yFract="0.00047867"
                           z3="6.3308"
                           zFract="0.28491449"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00825"
                           xFract="0.00097749"
                           y3="6.32581"
                           yFract="0.74950355"
                           z3="8.4470"
                           zFract="0.38015302"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21324"
                           xFract="0.49919905"
                           y3="0.00726"
                           yFract="0.00086019"
                           z3="6.34048"
                           zFract="0.28535014"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32934"
                           xFract="0.7499218"
                           y3="4.22407"
                           yFract="0.50048223"
                           z3="4.21841"
                           zFract="0.18984743"/>
                     <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="0.00121"
                           xFract="0.00014336"
                           y3="2.10716"
                           yFract="0.24966351"
                           z3="6.3414"
                           zFract="0.28539154"/>
                     <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="2.1072"
                           xFract="0.24966825"
                           y3="0.00241"
                           yFract="0.00028555"
                           z3="6.33948"
                           zFract="0.28530513"/>
                     <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="-0.01061"
                           xFract="-0.00125711"
                           y3="-0.02706"
                           yFract="-0.00320616"
                           z3="4.21667"
                           zFract="0.18976913"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00977"
                           xFract="0.00115758"
                           y3="0.00476"
                           yFract="0.00056398"
                           z3="8.46795"
                           zFract="0.38109586"/>
                     <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="2.10789"
                           xFract="0.24975"
                           y3="2.10753"
                           yFract="0.24970735"
                           z3="4.20075"
                           zFract="0.18905266"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11033"
                           xFract="0.2500391"
                           y3="2.08975"
                           yFract="0.24760071"
                           z3="8.43413"
                           zFract="0.37957381"/>
                     <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="4.21634"
                           xFract="0.49956635"
                           y3="2.1121"
                           yFract="0.25024882"
                           z3="6.28898"
                           zFract="0.2830324"/>
                     <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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                           id="a54"
                           x3="6.33228"
                           xFract="0.75027014"
                           y3="0.00029"
                           yFract="0.00003436"
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                           zFract="0.28461521"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50171445"
                           y3="0.00087"
                           yFract="0.00010308"
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                           zFract="0.18965707"/>
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                           xFract="0.49812322"
                           y3="-0.01806"
                           yFract="-0.00213981"
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                           zFract="0.3805477"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75019313"
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                           yFract="0.2479064"
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                           xFract="0.75172038"
                           y3="2.10908"
                           yFract="0.249891"
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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="0.2500"
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                           xFract="0.24954739"
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                           yFract="0.49931043"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00114929"
                           y3="4.24867"
                           yFract="0.50339692"
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                           zFract="0.18873672"/>
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                           yFract="0.49957109"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.25246682"
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                           yFract="0.75231398"
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                           zFract="0.37968677"/>
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                           xFract="0.5000"
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                           xFract="0.49991114"
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
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                     <bond atomRefs2="a39 a51" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a40 a59" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20654"
                           xFract="0.49840521"
                           y3="6.3277"
                           yFract="0.74972749"
                           z3="8.42271"
                           zFract="0.37905986"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13289"
                           xFract="0.25271209"
                           y3="0.00649"
                           yFract="0.00076896"
                           z3="8.42946"
                           zFract="0.37936364"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11605"
                           xFract="0.25071682"
                           y3="2.1227"
                           yFract="0.25150474"
                           z3="6.36208"
                           zFract="0.28632223"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00674"
                           xFract="-0.00079858"
                           y3="6.33625"
                           yFract="0.75074052"
                           z3="4.22018"
                           zFract="0.18992709"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34018"
                           xFract="0.75120616"
                           y3="-0.0116"
                           yFract="-0.00137441"
                           z3="4.20868"
                           zFract="0.18940954"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.04183"
                           xFract="0.00495616"
                           y3="2.11944"
                           yFract="0.25111848"
                           z3="8.39697"
                           zFract="0.37790144"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30242"
                           xFract="0.74673223"
                           y3="4.2205"
                           yFract="0.50005924"
                           z3="8.41141"
                           zFract="0.37855131"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32904"
                           xFract="0.74988626"
                           y3="6.31889"
                           yFract="0.74868365"
                           z3="6.31961"
                           zFract="0.28441089"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31833"
                           xFract="0.7486173"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="6.33345"
                           zFract="0.28503375"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29374"
                           xFract="0.74570379"
                           y3="-0.00057"
                           yFract="-0.00006754"
                           z3="8.40966"
                           zFract="0.37847255"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11102"
                           xFract="0.25012085"
                           y3="6.32442"
                           yFract="0.74933886"
                           z3="6.33027"
                           zFract="0.28489064"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.20684"
                           xFract="0.49844076"
                           y3="2.11156"
                           yFract="0.25018483"
                           z3="8.5323"
                           zFract="0.3839919"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00887"
                           xFract="0.00105095"
                           y3="2.10212"
                           yFract="0.24906635"
                           z3="4.23184"
                           zFract="0.19045185"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11939"
                           xFract="0.25111256"
                           y3="4.2136"
                           yFract="0.49924171"
                           z3="8.50599"
                           zFract="0.38280783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11189"
                           xFract="0.25022393"
                           y3="4.21524"
                           yFract="0.49943602"
                           z3="4.24026"
                           zFract="0.19083078"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01136"
                           xFract="0.00134597"
                           y3="4.21044"
                           yFract="0.4988673"
                           z3="6.34119"
                           zFract="0.28538209"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22224"
                           xFract="0.5002654"
                           y3="6.33052"
                           yFract="0.75006161"
                           z3="4.22011"
                           zFract="0.18992394"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10344"
                           xFract="0.24922275"
                           y3="0.00652"
                           yFract="0.00077251"
                           z3="4.2230"
                           zFract="0.19005401"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20214"
                           xFract="0.49788389"
                           y3="4.20225"
                           yFract="0.49789692"
                           z3="6.36308"
                           zFract="0.28636724"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20405"
                           xFract="0.49811019"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="4.23651"
                           zFract="0.19066202"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01669"
                           xFract="0.00197749"
                           y3="0.00985"
                           yFract="0.00116706"
                           z3="6.33255"
                           zFract="0.28499325"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.02013"
                           xFract="0.00238507"
                           y3="6.31978"
                           yFract="0.7487891"
                           z3="8.45766"
                           zFract="0.38063276"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20351"
                           xFract="0.49804621"
                           y3="0.01773"
                           yFract="0.00210071"
                           z3="6.35618"
                           zFract="0.28605671"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3284"
                           xFract="0.74981043"
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                     <bond atomRefs2="a26 a71" order="S"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20761"
                           xFract="0.49853199"
                           y3="6.33054"
                           yFract="0.75006398"
                           z3="8.44613"
                           zFract="0.38011386"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12199"
                           xFract="0.25142062"
                           y3="-0.00038"
                           yFract="-0.00004502"
                           z3="8.45955"
                           zFract="0.38071782"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12159"
                           xFract="0.25137322"
                           y3="2.13201"
                           yFract="0.25260782"
                           z3="6.35079"
                           zFract="0.28581413"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00946"
                           xFract="0.00112085"
                           y3="6.34662"
                           yFract="0.75196919"
                           z3="4.21186"
                           zFract="0.18955266"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3398"
                           xFract="0.75116114"
                           y3="-0.01166"
                           yFract="-0.00138152"
                           z3="4.21041"
                           zFract="0.1894874"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.04783"
                           xFract="0.00566706"
                           y3="2.11954"
                           yFract="0.25113033"
                           z3="8.41192"
                           zFract="0.37857426"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30306"
                           xFract="0.74680806"
                           y3="4.21512"
                           yFract="0.4994218"
                           z3="8.43431"
                           zFract="0.37958191"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33065"
                           xFract="0.75007701"
                           y3="6.32844"
                           yFract="0.74981517"
                           z3="6.33784"
                           zFract="0.28523132"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31366"
                           xFract="0.74806398"
                           y3="2.11074"
                           yFract="0.25008768"
                           z3="6.3341"
                           zFract="0.28506301"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.28963"
                           xFract="0.74521682"
                           y3="0.0055"
                           yFract="0.00065166"
                           z3="8.40207"
                           zFract="0.37813096"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10969"
                           xFract="0.24996327"
                           y3="6.31989"
                           yFract="0.74880213"
                           z3="6.32679"
                           zFract="0.28473402"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21021"
                           xFract="0.49884005"
                           y3="2.1122"
                           yFract="0.25026066"
                           z3="8.60065"
                           zFract="0.38706796"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01346"
                           xFract="0.00159479"
                           y3="2.09724"
                           yFract="0.24848815"
                           z3="4.24369"
                           zFract="0.19098515"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12156"
                           xFract="0.25136967"
                           y3="4.21349"
                           yFract="0.49922867"
                           z3="8.56638"
                           zFract="0.38552565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11106"
                           xFract="0.25012559"
                           y3="4.21468"
                           yFract="0.49936967"
                           z3="4.19285"
                           zFract="0.18869712"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02636"
                           xFract="0.00312322"
                           y3="4.2133"
                           yFract="0.49920616"
                           z3="6.35551"
                           zFract="0.28602655"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22277"
                           xFract="0.5003282"
                           y3="6.34272"
                           yFract="0.75150711"
                           z3="4.22759"
                           zFract="0.19026058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10475"
                           xFract="0.24937796"
                           y3="0.00768"
                           yFract="0.00090995"
                           z3="4.22503"
                           zFract="0.19014536"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.1783"
                           xFract="0.49505924"
                           y3="4.18862"
                           yFract="0.49628199"
                           z3="6.38676"
                           zFract="0.28743294"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2003"
                           xFract="0.49766588"
                           y3="2.09835"
                           yFract="0.24861967"
                           z3="4.18015"
                           zFract="0.18812556"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01426"
                           xFract="0.00168957"
                           y3="0.0107"
                           yFract="0.00126777"
                           z3="6.35326"
                           zFract="0.28592529"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.02894"
                           xFract="0.00342891"
                           y3="6.31883"
                           yFract="0.74867654"
                           z3="8.47411"
                           zFract="0.38137309"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19956"
                           xFract="0.4975782"
                           y3="0.03234"
                           yFract="0.00383175"
                           z3="6.35948"
                           zFract="0.28620522"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33019"
                           xFract="0.75002251"
                           y3="4.23134"
                           yFract="0.5013436"
                           z3="4.21679"
                           zFract="0.18977453"/>
                     <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="0.00292"
                           xFract="0.00034597"
                           y3="2.10344"
                           yFract="0.24922275"
                           z3="6.35298"
                           zFract="0.28591269"/>
                     <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="2.11012"
                           xFract="0.25001422"
                           y3="0.01407"
                           yFract="0.00166706"
                           z3="6.36129"
                           zFract="0.28628668"/>
                     <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="-0.02459"
                           xFract="-0.00291351"
                           y3="-0.12673"
                           yFract="-0.0150154"
                           z3="4.2188"
                           zFract="0.18986499"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04792"
                           xFract="0.00567773"
                           y3="-0.0264"
                           yFract="-0.00312796"
                           z3="8.54197"
                           zFract="0.38442709"/>
                     <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="2.06836"
                           xFract="0.24506635"
                           y3="2.07754"
                           yFract="0.24615403"
                           z3="4.12307"
                           zFract="0.18555671"/>
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                           x3="2.15897"
                           xFract="0.25580213"
                           y3="2.02079"
                           yFract="0.23943009"
                           z3="8.42777"
                           zFract="0.37928758"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21358"
                           xFract="0.49923934"
                           y3="2.12857"
                           yFract="0.25220024"
                           z3="6.2470"
                           zFract="0.28114311"/>
                     <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="6.32388"
                           xFract="0.74927488"
                           y3="0.0141"
                           yFract="0.00167062"
                           z3="6.3439"
                           zFract="0.28550405"/>
                     <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="4.26423"
                           xFract="0.50524052"
                           y3="-0.03032"
                           yFract="-0.00359242"
                           z3="4.21335"
                           zFract="0.18961971"/>
                     <atom elementType="O"
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                           xFract="0.49343839"
                           y3="-0.07501"
                           yFract="-0.00888744"
                           z3="8.50426"
                           zFract="0.38272997"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20158"
                           xFract="0.49781754"
                           y3="6.33884"
                           yFract="0.75104739"
                           z3="8.4688"
                           zFract="0.38113411"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13405"
                           xFract="0.25284953"
                           y3="-0.01226"
                           yFract="-0.00145261"
                           z3="8.47913"
                           zFract="0.38159901"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1332"
                           xFract="0.25274882"
                           y3="2.12824"
                           yFract="0.25216114"
                           z3="6.34534"
                           zFract="0.28556886"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00967"
                           xFract="-0.00114573"
                           y3="6.33596"
                           yFract="0.75070616"
                           z3="4.20233"
                           zFract="0.18912376"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34754"
                           xFract="0.7520782"
                           y3="-0.02096"
                           yFract="-0.00248341"
                           z3="4.21671"
                           zFract="0.18977093"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.05942"
                           xFract="0.00704028"
                           y3="2.12388"
                           yFract="0.25164455"
                           z3="8.43132"
                           zFract="0.37944734"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30204"
                           xFract="0.7466872"
                           y3="4.21877"
                           yFract="0.49985427"
                           z3="8.44595"
                           zFract="0.38010576"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32876"
                           xFract="0.74985308"
                           y3="6.32236"
                           yFract="0.74909479"
                           z3="6.34516"
                           zFract="0.28556076"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30359"
                           xFract="0.74687085"
                           y3="2.11856"
                           yFract="0.25101422"
                           z3="6.32958"
                           zFract="0.28485959"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.28032"
                           xFract="0.74411374"
                           y3="0.00307"
                           yFract="0.00036374"
                           z3="8.41802"
                           zFract="0.37884878"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11053"
                           xFract="0.2500628"
                           y3="6.31584"
                           yFract="0.74832227"
                           z3="6.3202"
                           zFract="0.28443744"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21232"
                           xFract="0.49909005"
                           y3="2.10911"
                           yFract="0.24989455"
                           z3="8.64237"
                           zFract="0.38894554"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01624"
                           xFract="0.00192417"
                           y3="2.09931"
                           yFract="0.24873341"
                           z3="4.2483"
                           zFract="0.19119262"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12709"
                           xFract="0.25202488"
                           y3="4.21862"
                           yFract="0.49983649"
                           z3="8.61307"
                           zFract="0.38762691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10567"
                           xFract="0.24948697"
                           y3="4.21959"
                           yFract="0.49995142"
                           z3="4.16695"
                           zFract="0.1875315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02955"
                           xFract="0.00350118"
                           y3="4.22413"
                           yFract="0.50048934"
                           z3="6.35726"
                           zFract="0.28610531"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22208"
                           xFract="0.50024645"
                           y3="6.33596"
                           yFract="0.75070616"
                           z3="4.23527"
                           zFract="0.19060621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10347"
                           xFract="0.2492263"
                           y3="0.00329"
                           yFract="0.00038981"
                           z3="4.23209"
                           zFract="0.1904631"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.16457"
                           xFract="0.49343246"
                           y3="4.18687"
                           yFract="0.49607464"
                           z3="6.40154"
                           zFract="0.28809811"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19928"
                           xFract="0.49754502"
                           y3="2.09926"
                           yFract="0.24872749"
                           z3="4.1768"
                           zFract="0.1879748"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02064"
                           xFract="0.0024455"
                           y3="-0.00328"
                           yFract="-0.00038863"
                           z3="6.36413"
                           zFract="0.28641449"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.03654"
                           xFract="0.00432938"
                           y3="6.3135"
                           yFract="0.74804502"
                           z3="8.48534"
                           zFract="0.38187849"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18762"
                           xFract="0.49616351"
                           y3="0.0386"
                           yFract="0.00457346"
                           z3="6.37271"
                           zFract="0.28680063"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33307"
                           xFract="0.75036374"
                           y3="4.2376"
                           yFract="0.50208531"
                           z3="4.22575"
                           zFract="0.19017777"/>
                     <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="-0.00069"
                           xFract="-0.00008175"
                           y3="2.10415"
                           yFract="0.24930687"
                           z3="6.3590"
                           zFract="0.28618362"/>
                     <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="2.10958"
                           xFract="0.24995024"
                           y3="0.0256"
                           yFract="0.00303318"
                           z3="6.35973"
                           zFract="0.28621647"/>
                     <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="-0.0256"
                           xFract="-0.00303318"
                           y3="-0.16792"
                           yFract="-0.01989573"
                           z3="4.22117"
                           zFract="0.18997165"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0537"
                           xFract="0.00636256"
                           y3="-0.04135"
                           yFract="-0.00489929"
                           z3="8.55736"
                           zFract="0.38511971"/>
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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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                           id="a49"
                           x3="2.04881"
                           xFract="0.24275"
                           y3="2.0537"
                           yFract="0.24332938"
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                           zFract="0.18429028"/>
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                           xFract="0.25765877"
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                           yFract="0.23584479"
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                           zFract="0.37984248"/>
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                           zFract="0.09495005"/>
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                           xFract="0.7704763"
                           y3="6.34967"
                           yFract="0.75233057"
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" 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.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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20097"
                           xFract="0.49774526"
                           y3="6.33961"
                           yFract="0.75113863"
                           z3="8.47066"
                           zFract="0.38121782"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1354"
                           xFract="0.25300948"
                           y3="-0.01332"
                           yFract="-0.0015782"
                           z3="8.48057"
                           zFract="0.38166382"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13425"
                           xFract="0.25287322"
                           y3="2.12772"
                           yFract="0.25209953"
                           z3="6.34499"
                           zFract="0.28555311"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0118"
                           xFract="-0.0013981"
                           y3="6.33475"
                           yFract="0.7505628"
                           z3="4.20153"
                           zFract="0.18908776"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3483"
                           xFract="0.75216825"
                           y3="-0.02187"
                           yFract="-0.00259123"
                           z3="4.2173"
                           zFract="0.18979748"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.06046"
                           xFract="0.00716351"
                           y3="2.1243"
                           yFract="0.25169431"
                           z3="8.43298"
                           zFract="0.37952205"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30193"
                           xFract="0.74667417"
                           y3="4.21921"
                           yFract="0.4999064"
                           z3="8.44673"
                           zFract="0.38014086"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32855"
                           xFract="0.7498282"
                           y3="6.32161"
                           yFract="0.74900592"
                           z3="6.34559"
                           zFract="0.28558011"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30268"
                           xFract="0.74676303"
                           y3="2.11949"
                           yFract="0.25112441"
                           z3="6.32912"
                           zFract="0.28483888"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.27947"
                           xFract="0.74401303"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="8.41971"
                           zFract="0.37892484"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11063"
                           xFract="0.25007464"
                           y3="6.31551"
                           yFract="0.74828318"
                           z3="6.3196"
                           zFract="0.28441044"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21247"
                           xFract="0.49910782"
                           y3="2.10879"
                           yFract="0.24985664"
                           z3="8.64538"
                           zFract="0.38908101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01644"
                           xFract="0.00194787"
                           y3="2.09959"
                           yFract="0.24876659"
                           z3="4.24856"
                           zFract="0.19120432"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12759"
                           xFract="0.25208412"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="8.61669"
                           zFract="0.38778983"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10515"
                           xFract="0.24942536"
                           y3="4.22009"
                           yFract="0.50001066"
                           z3="4.16516"
                           zFract="0.18745095"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02963"
                           xFract="0.00351066"
                           y3="4.22514"
                           yFract="0.500609"
                           z3="6.3572"
                           zFract="0.28610261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22201"
                           xFract="0.50023815"
                           y3="6.33511"
                           yFract="0.75060545"
                           z3="4.2359"
                           zFract="0.19063456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10333"
                           xFract="0.24920972"
                           y3="0.00284"
                           yFract="0.00033649"
                           z3="4.23275"
                           zFract="0.1904928"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.1636"
                           xFract="0.49331754"
                           y3="4.18691"
                           yFract="0.49607938"
                           z3="6.40261"
                           zFract="0.28814626"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19924"
                           xFract="0.49754028"
                           y3="2.09953"
                           yFract="0.24875948"
                           z3="4.17737"
                           zFract="0.18800045"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02131"
                           xFract="0.00252488"
                           y3="-0.00467"
                           yFract="-0.00055332"
                           z3="6.36487"
                           zFract="0.28644779"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.03715"
                           xFract="0.00440166"
                           y3="6.31299"
                           yFract="0.7479846"
                           z3="8.48618"
                           zFract="0.38191629"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18651"
                           xFract="0.49603199"
                           y3="0.03898"
                           yFract="0.00461848"
                           z3="6.37395"
                           zFract="0.28685644"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33332"
                           xFract="0.75039336"
                           y3="4.2382"
                           yFract="0.5021564"
                           z3="4.22662"
                           zFract="0.19021692"/>
                     <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="-0.00105"
                           xFract="-0.00012441"
                           y3="2.10421"
                           yFract="0.24931398"
                           z3="6.35968"
                           zFract="0.28621422"/>
                     <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="2.10942"
                           xFract="0.24993128"
                           y3="0.0266"
                           yFract="0.00315166"
                           z3="6.35946"
                           zFract="0.28620432"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
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                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.19876"
                           xFract="0.49748341"
                           y3="6.33607"
                           yFract="0.75071919"
                           z3="8.47775"
                           zFract="0.3815369"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14172"
                           xFract="0.25375829"
                           y3="-0.00974"
                           yFract="-0.00115403"
                           z3="8.48117"
                           zFract="0.38169082"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12995"
                           xFract="0.25236374"
                           y3="2.12338"
                           yFract="0.25158531"
                           z3="6.35538"
                           zFract="0.2860207"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00829"
                           xFract="0.00098223"
                           y3="6.34911"
                           yFract="0.75226422"
                           z3="4.20635"
                           zFract="0.18930468"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35297"
                           xFract="0.75272156"
                           y3="-0.02304"
                           yFract="-0.00272986"
                           z3="4.2252"
                           zFract="0.19015302"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.06831"
                           xFract="0.0080936"
                           y3="2.12809"
                           yFract="0.25214336"
                           z3="8.44077"
                           zFract="0.37987264"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30094"
                           xFract="0.74655687"
                           y3="4.22475"
                           yFract="0.5005628"
                           z3="8.45224"
                           zFract="0.38038884"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3241"
                           xFract="0.74930095"
                           y3="6.31685"
                           yFract="0.74844194"
                           z3="6.34295"
                           zFract="0.2854613"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30544"
                           xFract="0.74709005"
                           y3="2.12258"
                           yFract="0.25149052"
                           z3="6.33419"
                           zFract="0.28506706"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.2788"
                           xFract="0.74393365"
                           y3="-0.0010"
                           yFract="-0.00011848"
                           z3="8.43366"
                           zFract="0.37955266"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11198"
                           xFract="0.2502346"
                           y3="6.31326"
                           yFract="0.74801659"
                           z3="6.31368"
                           zFract="0.28414401"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21161"
                           xFract="0.49900592"
                           y3="2.10889"
                           yFract="0.24986848"
                           z3="8.64777"
                           zFract="0.38918857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01853"
                           xFract="0.0021955"
                           y3="2.10402"
                           yFract="0.24929147"
                           z3="4.25155"
                           zFract="0.19133888"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12876"
                           xFract="0.25222275"
                           y3="4.2238"
                           yFract="0.50045024"
                           z3="8.63358"
                           zFract="0.38854995"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10139"
                           xFract="0.24897986"
                           y3="4.22414"
                           yFract="0.50049052"
                           z3="4.17744"
                           zFract="0.1880036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0257"
                           xFract="0.00304502"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="6.35806"
                           zFract="0.28614131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22018"
                           xFract="0.50002133"
                           y3="6.32748"
                           yFract="0.74970142"
                           z3="4.22932"
                           zFract="0.19033843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09958"
                           xFract="0.2487654"
                           y3="-0.00154"
                           yFract="-0.00018246"
                           z3="4.23102"
                           zFract="0.19041494"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.15785"
                           xFract="0.49263626"
                           y3="4.19523"
                           yFract="0.49706517"
                           z3="6.4120"
                           zFract="0.28856886"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2009"
                           xFract="0.49773697"
                           y3="2.10632"
                           yFract="0.24956398"
                           z3="4.19755"
                           zFract="0.18890864"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02087"
                           xFract="0.00247275"
                           y3="-0.00958"
                           yFract="-0.00113507"
                           z3="6.36942"
                           zFract="0.28665257"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.04002"
                           xFract="0.00474171"
                           y3="6.30643"
                           yFract="0.74720735"
                           z3="8.49606"
                           zFract="0.38236094"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1875"
                           xFract="0.49614929"
                           y3="0.03274"
                           yFract="0.00387915"
                           z3="6.38569"
                           zFract="0.28738479"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33223"
                           xFract="0.75026422"
                           y3="4.23566"
                           yFract="0.50185545"
                           z3="4.23193"
                           zFract="0.1904559"/>
                     <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="0.00165"
                           xFract="0.0001955"
                           y3="2.11064"
                           yFract="0.25007583"
                           z3="6.36761"
                           zFract="0.28657111"/>
                     <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="2.10634"
                           xFract="0.24956635"
                           y3="0.0286"
                           yFract="0.00338863"
                           z3="6.35541"
                           zFract="0.28602205"/>
                     <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="-0.03181"
                           xFract="-0.00376896"
                           y3="-0.17401"
                           yFract="-0.0206173"
                           z3="4.22423"
                           zFract="0.19010936"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0499"
                           xFract="0.00591232"
                           y3="-0.03095"
                           yFract="-0.00366706"
                           z3="8.55528"
                           zFract="0.3850261"/>
                     <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="2.05166"
                           xFract="0.24308768"
                           y3="2.04326"
                           yFract="0.24209242"
                           z3="4.10139"
                           zFract="0.18458101"/>
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                           id="a50"
                           x3="2.16631"
                           xFract="0.2566718"
                           y3="1.97673"
                           yFract="0.23420972"
                           z3="8.45441"
                           zFract="0.3804865"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49938152"
                           y3="2.13784"
                           yFract="0.25329858"
                           z3="6.20003"
                           zFract="0.27902925"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="0.01668"
                           yFract="0.0019763"
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                           zFract="0.28590864"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.5068981"
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                           zFract="0.19044194"/>
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                           y3="-0.1098"
                           yFract="-0.01300948"
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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="0.75855924"
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                           yFract="0.24653436"
                           z3="4.18747"
                           zFract="0.188455"/>
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                           id="a60"
                           x3="6.32762"
                           xFract="0.74971801"
                           y3="2.11346"
                           yFract="0.25040995"
                           z3="8.48401"
                           zFract="0.38181863"/>
                     <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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                           x3="0.00632"
                           xFract="0.00074882"
                           y3="6.3167"
                           yFract="0.74842417"
                           z3="6.34788"
                           zFract="0.28568317"/>
                     <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="2.06026"
                           xFract="0.24410664"
                           y3="4.18848"
                           yFract="0.4962654"
                           z3="6.16313"
                           zFract="0.27736859"/>
                     <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="0.01071"
                           xFract="0.00126896"
                           y3="4.40981"
                           yFract="0.52248934"
                           z3="4.04707"
                           zFract="0.18213636"/>
                     <atom elementType="O"
                           id="a67"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
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                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" 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>
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               </molecule>
               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="6.33436"
                           yFract="0.75051659"
                           z3="8.48603"
                           zFract="0.38190954"/>
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                           xFract="0.2536327"
                           y3="-0.00925"
                           yFract="-0.00109597"
                           z3="8.48112"
                           zFract="0.38168857"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.25172749"
                           y3="2.12254"
                           yFract="0.25148578"
                           z3="6.3652"
                           zFract="0.28646265"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01218"
                           xFract="-0.00144313"
                           y3="6.33545"
                           yFract="0.75064573"
                           z3="4.21329"
                           zFract="0.18961701"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.34954"
                           xFract="0.75231517"
                           y3="-0.02227"
                           yFract="-0.00263863"
                           z3="4.23138"
                           zFract="0.19043114"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.06944"
                           xFract="0.00822749"
                           y3="2.13162"
                           yFract="0.25256161"
                           z3="8.45134"
                           zFract="0.38034833"/>
                     <atom elementType="Mg"
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                           x3="6.30332"
                           xFract="0.74683886"
                           y3="4.22626"
                           yFract="0.50074171"
                           z3="8.46385"
                           zFract="0.38091134"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32167"
                           xFract="0.74901303"
                           y3="6.31556"
                           yFract="0.7482891"
                           z3="6.34209"
                           zFract="0.28542259"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31087"
                           xFract="0.74773341"
                           y3="2.12157"
                           yFract="0.25137085"
                           z3="6.34599"
                           zFract="0.28559811"/>
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                           x3="6.28433"
                           xFract="0.74458886"
                           y3="-0.00245"
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                           z3="8.44147"
                           zFract="0.37990414"/>
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                           x3="2.11279"
                           xFract="0.25033057"
                           y3="6.31313"
                           yFract="0.74800118"
                           z3="6.31693"
                           zFract="0.28429028"/>
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                           x3="4.21123"
                           xFract="0.4989609"
                           y3="2.11113"
                           yFract="0.25013389"
                           z3="8.64553"
                           zFract="0.38908776"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="0.02222"
                           xFract="0.0026327"
                           y3="2.10844"
                           yFract="0.24981517"
                           z3="4.25583"
                           zFract="0.1915315"/>
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                           xFract="0.25210664"
                           y3="4.22743"
                           yFract="0.50088033"
                           z3="8.64947"
                           zFract="0.38926508"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.10073"
                           xFract="0.24890166"
                           y3="4.22103"
                           yFract="0.50012204"
                           z3="4.18099"
                           zFract="0.18816337"/>
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                           x3="0.0212"
                           xFract="0.00251185"
                           y3="4.21594"
                           yFract="0.49951896"
                           z3="6.36352"
                           zFract="0.28638704"/>
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                           x3="4.22098"
                           xFract="0.50011611"
                           y3="6.32731"
                           yFract="0.74968128"
                           z3="4.21958"
                           zFract="0.18990009"/>
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                           x3="2.10228"
                           xFract="0.24908531"
                           y3="0.00076"
                           yFract="0.00009005"
                           z3="4.2271"
                           zFract="0.19023852"/>
                     <atom elementType="Zn"
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                           x3="4.15318"
                           xFract="0.49208294"
                           y3="4.2002"
                           yFract="0.49765403"
                           z3="6.42227"
                           zFract="0.28903105"/>
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                           xFract="0.49788744"
                           y3="2.10883"
                           yFract="0.24986137"
                           z3="4.19594"
                           zFract="0.18883618"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
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                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2045"
                           xFract="0.49816351"
                           y3="6.33844"
                           yFract="0.7510"
                           z3="8.49571"
                           zFract="0.38234518"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14085"
                           xFract="0.25365521"
                           y3="-0.0116"
                           yFract="-0.00137441"
                           z3="8.48102"
                           zFract="0.38168407"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12586"
                           xFract="0.25187915"
                           y3="2.12318"
                           yFract="0.25156161"
                           z3="6.37251"
                           zFract="0.28679163"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00684"
                           xFract="-0.00081043"
                           y3="6.34068"
                           yFract="0.7512654"
                           z3="4.22085"
                           zFract="0.18995725"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34633"
                           xFract="0.75193483"
                           y3="-0.01785"
                           yFract="-0.00211493"
                           z3="4.2331"
                           zFract="0.19050855"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0676"
                           xFract="0.00800948"
                           y3="2.13428"
                           yFract="0.25287678"
                           z3="8.46542"
                           zFract="0.380982"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30655"
                           xFract="0.74722156"
                           y3="4.22534"
                           yFract="0.5006327"
                           z3="8.47974"
                           zFract="0.38162646"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31964"
                           xFract="0.74877251"
                           y3="6.31463"
                           yFract="0.74817891"
                           z3="6.34971"
                           zFract="0.28576553"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31255"
                           xFract="0.74793246"
                           y3="2.12084"
                           yFract="0.25128436"
                           z3="6.35877"
                           zFract="0.28617327"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29148"
                           xFract="0.74543602"
                           y3="-0.00317"
                           yFract="-0.00037559"
                           z3="8.4470"
                           zFract="0.38015302"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11215"
                           xFract="0.25025474"
                           y3="6.31538"
                           yFract="0.74826777"
                           z3="6.32322"
                           zFract="0.28457336"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21045"
                           xFract="0.49886848"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="8.64215"
                           zFract="0.38893564"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.02609"
                           xFract="0.00309123"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="4.25995"
                           zFract="0.19171692"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12785"
                           xFract="0.25211493"
                           y3="4.22891"
                           yFract="0.50105569"
                           z3="8.66571"
                           zFract="0.38999595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10341"
                           xFract="0.24921919"
                           y3="4.21687"
                           yFract="0.49962915"
                           z3="4.17926"
                           zFract="0.18808551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01982"
                           xFract="0.00234834"
                           y3="4.21314"
                           yFract="0.4991872"
                           z3="6.37435"
                           zFract="0.28687444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22042"
                           xFract="0.50004976"
                           y3="6.32927"
                           yFract="0.74991351"
                           z3="4.21272"
                           zFract="0.18959136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10473"
                           xFract="0.24937559"
                           y3="0.00029"
                           yFract="0.00003436"
                           z3="4.22675"
                           zFract="0.19022277"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.14889"
                           xFract="0.49157464"
                           y3="4.20016"
                           yFract="0.49764929"
                           z3="6.43036"
                           zFract="0.28939514"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2044"
                           xFract="0.49815166"
                           y3="2.10876"
                           yFract="0.24985308"
                           z3="4.18802"
                           zFract="0.18847975"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01417"
                           xFract="0.00167891"
                           y3="-0.01002"
                           yFract="-0.0011872"
                           z3="6.38587"
                           zFract="0.28739289"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0476"
                           xFract="0.00563981"
                           y3="6.29189"
                           yFract="0.7454846"
                           z3="8.51937"
                           zFract="0.38340999"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1964"
                           xFract="0.49720379"
                           y3="0.02319"
                           yFract="0.00274763"
                           z3="6.39249"
                           zFract="0.28769082"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33333"
                           xFract="0.75039455"
                           y3="4.22719"
                           yFract="0.5008519"
                           z3="4.23979"
                           zFract="0.19080963"/>
                     <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="0.00688"
                           xFract="0.00081517"
                           y3="2.12371"
                           yFract="0.25162441"
                           z3="6.38329"
                           zFract="0.28727678"/>
                     <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="2.10468"
                           xFract="0.24936967"
                           y3="0.01946"
                           yFract="0.00230569"
                           z3="6.35452"
                           zFract="0.285982"/>
                     <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="-0.03353"
                           xFract="-0.00397275"
                           y3="-0.15963"
                           yFract="-0.01891351"
                           z3="4.23717"
                           zFract="0.19069172"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04442"
                           xFract="0.00526303"
                           y3="-0.0199"
                           yFract="-0.00235782"
                           z3="8.55096"
                           zFract="0.38483168"/>
                     <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="2.05442"
                           xFract="0.24341469"
                           y3="2.03514"
                           yFract="0.24113033"
                           z3="4.1180"
                           zFract="0.18532853"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.17054"
                           xFract="0.25717299"
                           y3="1.96944"
                           yFract="0.23334597"
                           z3="8.4734"
                           zFract="0.38134113"/>
                     <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="4.21515"
                           xFract="0.49942536"
                           y3="2.1479"
                           yFract="0.25449052"
                           z3="6.21644"
                           zFract="0.27976778"/>
                     <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="6.33188"
                           xFract="0.75022275"
                           y3="0.00821"
                           yFract="0.00097275"
                           z3="6.36328"
                           zFract="0.28637624"/>
                     <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="4.27844"
                           xFract="0.50692417"
                           y3="-0.04051"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20739"
                           xFract="0.49850592"
                           y3="6.34284"
                           yFract="0.75152133"
                           z3="8.5096"
                           zFract="0.3829703"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.14566"
                           xFract="0.25422512"
                           y3="-0.01201"
                           yFract="-0.00142299"
                           z3="8.48284"
                           zFract="0.38176598"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13147"
                           xFract="0.25254384"
                           y3="2.12342"
                           yFract="0.25159005"
                           z3="6.38391"
                           zFract="0.28730468"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00413"
                           xFract="-0.00048934"
                           y3="6.33792"
                           yFract="0.75093839"
                           z3="4.2313"
                           zFract="0.19042754"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34598"
                           xFract="0.75189336"
                           y3="-0.01511"
                           yFract="-0.00179028"
                           z3="4.23514"
                           zFract="0.19060036"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.06786"
                           xFract="0.00804028"
                           y3="2.13585"
                           yFract="0.2530628"
                           z3="8.48672"
                           zFract="0.38194059"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30822"
                           xFract="0.74741943"
                           y3="4.22418"
                           yFract="0.50049526"
                           z3="8.50199"
                           zFract="0.38262781"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31664"
                           xFract="0.74841706"
                           y3="6.31109"
                           yFract="0.74775948"
                           z3="6.36271"
                           zFract="0.28635059"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31152"
                           xFract="0.74781043"
                           y3="2.12164"
                           yFract="0.25137915"
                           z3="6.37537"
                           zFract="0.28692034"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29931"
                           xFract="0.74636374"
                           y3="-0.00472"
                           yFract="-0.00055924"
                           z3="8.45589"
                           zFract="0.38055311"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11269"
                           xFract="0.25031872"
                           y3="6.31639"
                           yFract="0.74838744"
                           z3="6.33365"
                           zFract="0.28504275"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2092"
                           xFract="0.49872038"
                           y3="2.11532"
                           yFract="0.25063033"
                           z3="8.6391"
                           zFract="0.38879838"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03008"
                           xFract="0.00356398"
                           y3="2.11034"
                           yFract="0.25004028"
                           z3="4.26732"
                           zFract="0.1920486"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13076"
                           xFract="0.25245972"
                           y3="4.22952"
                           yFract="0.50112796"
                           z3="8.69046"
                           zFract="0.39110981"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1044"
                           xFract="0.24933649"
                           y3="4.21302"
                           yFract="0.49917299"
                           z3="4.18457"
                           zFract="0.18832448"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01938"
                           xFract="0.00229621"
                           y3="4.21208"
                           yFract="0.49906161"
                           z3="6.39113"
                           zFract="0.28762961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21975"
                           xFract="0.49997038"
                           y3="6.32853"
                           yFract="0.74982583"
                           z3="4.2095"
                           zFract="0.18944644"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10616"
                           xFract="0.24954502"
                           y3="-0.00175"
                           yFract="-0.00020735"
                           z3="4.2305"
                           zFract="0.19039154"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.14278"
                           xFract="0.49085071"
                           y3="4.20025"
                           yFract="0.49765995"
                           z3="6.43926"
                           zFract="0.28979568"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20728"
                           xFract="0.49849289"
                           y3="2.10808"
                           yFract="0.24977251"
                           z3="4.19238"
                           zFract="0.18867597"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0154"
                           xFract="0.00182464"
                           y3="-0.01008"
                           yFract="-0.00119431"
                           z3="6.39411"
                           zFract="0.28776373"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.05514"
                           xFract="0.00653318"
                           y3="6.28357"
                           yFract="0.74449882"
                           z3="8.53558"
                           zFract="0.38413951"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.1979"
                           xFract="0.49738152"
                           y3="0.02132"
                           yFract="0.00252607"
                           z3="6.39191"
                           zFract="0.28766472"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33286"
                           xFract="0.75033886"
                           y3="4.22125"
                           yFract="0.5001481"
                           z3="4.24645"
                           zFract="0.19110936"/>
                     <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="0.0077"
                           xFract="0.00091232"
                           y3="2.13262"
                           yFract="0.25268009"
                           z3="6.40319"
                           zFract="0.28817237"/>
                     <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="2.10396"
                           xFract="0.24928436"
                           y3="0.01478"
                           yFract="0.00175118"
                           z3="6.36025"
                           zFract="0.28623987"/>
                     <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="-0.03477"
                           xFract="-0.00411967"
                           y3="-0.15857"
                           yFract="-0.01878791"
                           z3="4.25064"
                           zFract="0.19129793"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04167"
                           xFract="0.0049372"
                           y3="-0.02361"
                           yFract="-0.00279739"
                           z3="8.5555"
                           zFract="0.385036"/>
                     <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="2.05539"
                           xFract="0.24352962"
                           y3="2.03384"
                           yFract="0.2409763"
                           z3="4.12328"
                           zFract="0.18556616"/>
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                           id="a50"
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                           xFract="0.2578673"
                           y3="1.96755"
                           yFract="0.23312204"
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                           zFract="0.38170882"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           zFract="0.28061206"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.28687939"/>
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                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
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                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a39 a55" order="S"/>
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                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20854"
                           xFract="0.49864218"
                           y3="6.3454"
                           yFract="0.75182464"
                           z3="8.52024"
                           zFract="0.38344914"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15131"
                           xFract="0.25489455"
                           y3="-0.01092"
                           yFract="-0.00129384"
                           z3="8.4851"
                           zFract="0.38186769"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13721"
                           xFract="0.25322393"
                           y3="2.12327"
                           yFract="0.25157227"
                           z3="6.39317"
                           zFract="0.28772142"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0051"
                           xFract="-0.00060427"
                           y3="6.33063"
                           yFract="0.75007464"
                           z3="4.23916"
                           zFract="0.19078128"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.34758"
                           xFract="0.75208294"
                           y3="-0.01472"
                           yFract="-0.00174408"
                           z3="4.23668"
                           zFract="0.19066967"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.06944"
                           xFract="0.00822749"
                           y3="2.13611"
                           yFract="0.2530936"
                           z3="8.50347"
                           zFract="0.38269442"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30818"
                           xFract="0.74741469"
                           y3="4.22344"
                           yFract="0.50040758"
                           z3="8.51872"
                           zFract="0.38338074"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31426"
                           xFract="0.74813507"
                           y3="6.30739"
                           yFract="0.74732109"
                           z3="6.37334"
                           zFract="0.28682898"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30936"
                           xFract="0.7475545"
                           y3="2.12307"
                           yFract="0.25154858"
                           z3="6.38735"
                           zFract="0.2874595"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30423"
                           xFract="0.74694668"
                           y3="-0.00617"
                           yFract="-0.00073104"
                           z3="8.46324"
                           zFract="0.38088389"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11379"
                           xFract="0.25044905"
                           y3="6.31612"
                           yFract="0.74835545"
                           z3="6.34219"
                           zFract="0.28542709"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.20819"
                           xFract="0.49860071"
                           y3="2.11607"
                           yFract="0.25071919"
                           z3="8.63759"
                           zFract="0.38873042"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03245"
                           xFract="0.00384479"
                           y3="2.10996"
                           yFract="0.24999526"
                           z3="4.27365"
                           zFract="0.19233348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13419"
                           xFract="0.25286611"
                           y3="4.2294"
                           yFract="0.50111374"
                           z3="8.71014"
                           zFract="0.3919955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1038"
                           xFract="0.2492654"
                           y3="4.21102"
                           yFract="0.49893602"
                           z3="4.19226"
                           zFract="0.18867057"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01961"
                           xFract="0.00232346"
                           y3="4.21248"
                           yFract="0.499109"
                           z3="6.4044"
                           zFract="0.28822682"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21933"
                           xFract="0.49992062"
                           y3="6.32632"
                           yFract="0.74956398"
                           z3="4.20982"
                           zFract="0.18946085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10636"
                           xFract="0.24956872"
                           y3="-0.00384"
                           yFract="-0.00045498"
                           z3="4.23513"
                           zFract="0.19059991"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.13807"
                           xFract="0.49029265"
                           y3="4.20057"
                           yFract="0.49769787"
                           z3="6.4450"
                           zFract="0.29005401"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20933"
                           xFract="0.49873578"
                           y3="2.10738"
                           yFract="0.24968957"
                           z3="4.20286"
                           zFract="0.18914761"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0179"
                           xFract="0.00212085"
                           y3="-0.0101"
                           yFract="-0.00119668"
                           z3="6.3995"
                           zFract="0.2880063"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.06145"
                           xFract="0.00728081"
                           y3="6.2781"
                           yFract="0.74385071"
                           z3="8.54784"
                           zFract="0.38469127"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19787"
                           xFract="0.49737796"
                           y3="0.02071"
                           yFract="0.00245379"
                           z3="6.39075"
                           zFract="0.28761251"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33278"
                           xFract="0.75032938"
                           y3="4.21821"
                           yFract="0.49978791"
                           z3="4.25213"
                           zFract="0.19136499"/>
                     <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="0.00762"
                           xFract="0.00090284"
                           y3="2.13925"
                           yFract="0.25346564"
                           z3="6.42122"
                           zFract="0.2889838"/>
                     <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="2.10311"
                           xFract="0.24918365"
                           y3="0.01231"
                           yFract="0.00145853"
                           z3="6.36606"
                           zFract="0.28650135"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a46"
                           x3="-0.0356"
                           xFract="-0.00421801"
                           y3="-0.15781"
                           yFract="-0.01869787"
                           z3="4.26207"
                           zFract="0.19181233"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20826"
                           xFract="0.498609"
                           y3="6.33944"
                           yFract="0.75111848"
                           z3="8.52862"
                           zFract="0.38382628"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15254"
                           xFract="0.25504028"
                           y3="-0.01084"
                           yFract="-0.00128436"
                           z3="8.49586"
                           zFract="0.38235194"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12914"
                           xFract="0.25226777"
                           y3="2.12101"
                           yFract="0.2513045"
                           z3="6.40133"
                           zFract="0.28808866"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01084"
                           xFract="-0.00128436"
                           y3="6.33922"
                           yFract="0.75109242"
                           z3="4.24103"
                           zFract="0.19086544"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35571"
                           xFract="0.75304621"
                           y3="-0.02068"
                           yFract="-0.00245024"
                           z3="4.2446"
                           zFract="0.1910261"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.07447"
                           xFract="0.00882346"
                           y3="2.13455"
                           yFract="0.25290877"
                           z3="8.51321"
                           zFract="0.38313276"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30521"
                           xFract="0.7470628"
                           y3="4.22504"
                           yFract="0.50059716"
                           z3="8.52962"
                           zFract="0.38387129"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31565"
                           xFract="0.74829976"
                           y3="6.30571"
                           yFract="0.74712204"
                           z3="6.38256"
                           zFract="0.28724392"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31505"
                           xFract="0.74822867"
                           y3="2.12213"
                           yFract="0.2514372"
                           z3="6.39407"
                           zFract="0.28776193"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30115"
                           xFract="0.74658175"
                           y3="-0.00853"
                           yFract="-0.00101066"
                           z3="8.47005"
                           zFract="0.38119037"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11558"
                           xFract="0.25066114"
                           y3="6.31032"
                           yFract="0.74766825"
                           z3="6.34697"
                           zFract="0.28564221"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21231"
                           xFract="0.49908886"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="8.64751"
                           zFract="0.38917687"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03083"
                           xFract="0.00365284"
                           y3="2.10728"
                           yFract="0.24967773"
                           z3="4.2854"
                           zFract="0.19286229"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13461"
                           xFract="0.25291588"
                           y3="4.22924"
                           yFract="0.50109479"
                           z3="8.72841"
                           zFract="0.39281773"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09475"
                           xFract="0.24819313"
                           y3="4.21425"
                           yFract="0.49931872"
                           z3="4.20542"
                           zFract="0.18926283"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01672"
                           xFract="0.00198104"
                           y3="4.21024"
                           yFract="0.4988436"
                           z3="6.41596"
                           zFract="0.28874707"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22051"
                           xFract="0.50006043"
                           y3="6.32367"
                           yFract="0.74925"
                           z3="4.21365"
                           zFract="0.18963321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09914"
                           xFract="0.24871327"
                           y3="-0.00459"
                           yFract="-0.00054384"
                           z3="4.23942"
                           zFract="0.19079298"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.13604"
                           xFract="0.49005213"
                           y3="4.20516"
                           yFract="0.49824171"
                           z3="6.45056"
                           zFract="0.29030423"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20965"
                           xFract="0.4987737"
                           y3="2.10811"
                           yFract="0.24977607"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0173"
                           xFract="0.00204976"
                           y3="-0.00763"
                           yFract="-0.00090403"
                           z3="6.4029"
                           zFract="0.28815932"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.06435"
                           xFract="0.00762441"
                           y3="6.28127"
                           yFract="0.7442263"
                           z3="8.55948"
                           zFract="0.38521512"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20106"
                           xFract="0.49775592"
                           y3="0.01499"
                           yFract="0.00177607"
                           z3="6.3910"
                           zFract="0.28762376"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3350"
                           xFract="0.75059242"
                           y3="4.2249"
                           yFract="0.50058057"
                           z3="4.25645"
                           zFract="0.19155941"/>
                     <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="0.01211"
                           xFract="0.00143483"
                           y3="2.14425"
                           yFract="0.25405806"
                           z3="6.43947"
                           zFract="0.28980513"/>
                     <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="2.10382"
                           xFract="0.24926777"
                           y3="0.01723"
                           yFract="0.00204147"
                           z3="6.37494"
                           zFract="0.28690099"/>
                     <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="-0.03131"
                           xFract="-0.00370972"
                           y3="-0.16694"
                           yFract="-0.01977962"
                           z3="4.27256"
                           zFract="0.19228443"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04866"
                           xFract="0.0057654"
                           y3="-0.03683"
                           yFract="-0.00436374"
                           z3="8.57263"
                           zFract="0.38580693"/>
                     <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="2.05789"
                           xFract="0.24382583"
                           y3="2.03485"
                           yFract="0.24109597"
                           z3="4.12278"
                           zFract="0.18554365"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.17711"
                           xFract="0.25795142"
                           y3="1.96549"
                           yFract="0.23287796"
                           z3="8.4908"
                           zFract="0.38212421"/>
                     <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"
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                           xFract="0.500109"
                           y3="2.15053"
                           yFract="0.25480213"
                           z3="6.24561"
                           zFract="0.28108056"/>
                     <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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                           xFract="0.75065047"
                           y3="0.01361"
                           yFract="0.00161256"
                           z3="6.38554"
                           zFract="0.28737804"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50708294"
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                           yFract="-0.00194076"
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                           zFract="0.19081548"/>
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                           xFract="0.49541943"
                           y3="-0.13787"
                           yFract="-0.01633531"
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                           zFract="0.38301125"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75985782"
                           y3="2.08899"
                           yFract="0.24751066"
                           z3="4.21899"
                           zFract="0.18987354"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3227"
                           xFract="0.74913507"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="8.53256"
                           zFract="0.3840036"/>
                     <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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                           x3="0.00725"
                           xFract="0.000859"
                           y3="6.27098"
                           yFract="0.74300711"
                           z3="6.4026"
                           zFract="0.28814581"/>
                     <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="2.02472"
                           xFract="0.23989573"
                           y3="4.18465"
                           yFract="0.49581161"
                           z3="6.20944"
                           zFract="0.27945275"/>
                     <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="0.01827"
                           xFract="0.00216469"
                           y3="4.39483"
                           yFract="0.52071445"
                           z3="4.0495"
                           zFract="0.18224572"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.07458"
                           xFract="0.00883649"
                           y3="4.2335"
                           yFract="0.50159953"
                           z3="8.82349"
                           zFract="0.39709676"/>
                     <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"
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                           x3="1.94724"
                           xFract="0.23071564"
                           y3="6.39131"
                           yFract="0.75726422"
                           z3="4.2556"
                           zFract="0.19152115"/>
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                     <bond atomRefs2="a33 a51" order="S"/>
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                     <bond atomRefs2="a34 a46" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
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                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
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                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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.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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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20761"
                           xFract="0.49853199"
                           y3="6.34029"
                           yFract="0.75121919"
                           z3="8.53415"
                           zFract="0.38407516"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15209"
                           xFract="0.25498697"
                           y3="-0.01283"
                           yFract="-0.00152014"
                           z3="8.50535"
                           zFract="0.38277903"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12652"
                           xFract="0.25195735"
                           y3="2.11962"
                           yFract="0.25113981"
                           z3="6.4065"
                           zFract="0.28832133"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00259"
                           xFract="-0.00030687"
                           y3="6.32803"
                           yFract="0.74976659"
                           z3="4.23893"
                           zFract="0.19077093"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35737"
                           xFract="0.75324289"
                           y3="-0.02292"
                           yFract="-0.00271564"
                           z3="4.2496"
                           zFract="0.19125113"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.07707"
                           xFract="0.00913152"
                           y3="2.13498"
                           yFract="0.25295972"
                           z3="8.52368"
                           zFract="0.38360396"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30454"
                           xFract="0.74698341"
                           y3="4.22529"
                           yFract="0.50062678"
                           z3="8.53789"
                           zFract="0.38424347"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3193"
                           xFract="0.74873223"
                           y3="6.30329"
                           yFract="0.74683531"
                           z3="6.39045"
                           zFract="0.28759901"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31822"
                           xFract="0.74860427"
                           y3="2.12366"
                           yFract="0.25161848"
                           z3="6.39864"
                           zFract="0.2879676"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29514"
                           xFract="0.74586967"
                           y3="-0.00945"
                           yFract="-0.00111967"
                           z3="8.47682"
                           zFract="0.38149505"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11552"
                           xFract="0.25065403"
                           y3="6.30684"
                           yFract="0.74725592"
                           z3="6.34932"
                           zFract="0.28574797"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21615"
                           xFract="0.49954384"
                           y3="2.11014"
                           yFract="0.25001659"
                           z3="8.65952"
                           zFract="0.38971737"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03023"
                           xFract="0.00358175"
                           y3="2.1063"
                           yFract="0.24956161"
                           z3="4.29378"
                           zFract="0.19323942"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13442"
                           xFract="0.25289336"
                           y3="4.22891"
                           yFract="0.50105569"
                           z3="8.74217"
                           zFract="0.39343699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08921"
                           xFract="0.24753673"
                           y3="4.21601"
                           yFract="0.49952725"
                           z3="4.20949"
                           zFract="0.18944599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01643"
                           xFract="0.00194668"
                           y3="4.21114"
                           yFract="0.49895024"
                           z3="6.42516"
                           zFract="0.28916112"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22095"
                           xFract="0.50011256"
                           y3="6.32199"
                           yFract="0.74905095"
                           z3="4.2153"
                           zFract="0.18970747"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09657"
                           xFract="0.24840877"
                           y3="-0.0042"
                           yFract="-0.00049763"
                           z3="4.24228"
                           zFract="0.19092169"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.13838"
                           xFract="0.49032938"
                           y3="4.20366"
                           yFract="0.49806398"
                           z3="6.45731"
                           zFract="0.29060801"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20871"
                           xFract="0.49866232"
                           y3="2.10857"
                           yFract="0.24983057"
                           z3="4.22151"
                           zFract="0.18998695"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01817"
                           xFract="0.00215284"
                           y3="-0.00777"
                           yFract="-0.00092062"
                           z3="6.40956"
                           zFract="0.28845905"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.06531"
                           xFract="0.00773815"
                           y3="6.28228"
                           yFract="0.74434597"
                           z3="8.56947"
                           zFract="0.38566472"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2009"
                           xFract="0.49773697"
                           y3="0.01134"
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                     <bond atomRefs2="a17 a75" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
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                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20743"
                           xFract="0.49851066"
                           y3="6.34176"
                           yFract="0.75139336"
                           z3="8.53618"
                           zFract="0.38416652"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.15199"
                           xFract="0.25497512"
                           y3="-0.01368"
                           yFract="-0.00162085"
                           z3="8.50882"
                           zFract="0.38293519"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13146"
                           xFract="0.25254265"
                           y3="2.12026"
                           yFract="0.25121564"
                           z3="6.41066"
                           zFract="0.28850855"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00436"
                           xFract="-0.00051659"
                           y3="6.32997"
                           yFract="0.74999645"
                           z3="4.24109"
                           zFract="0.19086814"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35582"
                           xFract="0.75305924"
                           y3="-0.02291"
                           yFract="-0.00271445"
                           z3="4.25086"
                           zFract="0.19130783"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.07668"
                           xFract="0.00908531"
                           y3="2.13639"
                           yFract="0.25312678"
                           z3="8.53303"
                           zFract="0.38402475"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3055"
                           xFract="0.74709716"
                           y3="4.22399"
                           yFract="0.50047275"
                           z3="8.54343"
                           zFract="0.3844928"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32231"
                           xFract="0.74908886"
                           y3="6.30249"
                           yFract="0.74674052"
                           z3="6.39261"
                           zFract="0.28769622"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31656"
                           xFract="0.74840758"
                           y3="2.12476"
                           yFract="0.25174882"
                           z3="6.40219"
                           zFract="0.28812736"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.29167"
                           xFract="0.74545853"
                           y3="-0.00854"
                           yFract="-0.00101185"
                           z3="8.48086"
                           zFract="0.38167687"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11545"
                           xFract="0.25064573"
                           y3="6.30731"
                           yFract="0.74731161"
                           z3="6.35153"
                           zFract="0.28584743"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2170"
                           xFract="0.49964455"
                           y3="2.10866"
                           yFract="0.24984123"
                           z3="8.66801"
                           zFract="0.39009946"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.03108"
                           xFract="0.00368246"
                           y3="2.10652"
                           yFract="0.24958768"
                           z3="4.29647"
                           zFract="0.19336049"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13586"
                           xFract="0.25306398"
                           y3="4.22843"
                           yFract="0.50099882"
                           z3="8.74838"
                           zFract="0.39371647"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09214"
                           xFract="0.24788389"
                           y3="4.21325"
                           yFract="0.49920024"
                           z3="4.2074"
                           zFract="0.18935194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01905"
                           xFract="0.00225711"
                           y3="4.21301"
                           yFract="0.4991718"
                           z3="6.43125"
                           zFract="0.28943519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2216"
                           xFract="0.50018957"
                           y3="6.32088"
                           yFract="0.74891943"
                           z3="4.21701"
                           zFract="0.18978443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09842"
                           xFract="0.24862796"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="4.24393"
                           zFract="0.19099595"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.14254"
                           xFract="0.49082227"
                           y3="4.19944"
                           yFract="0.49756398"
                           z3="6.46471"
                           zFract="0.29094104"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20754"
                           xFract="0.4985237"
                           y3="2.10843"
                           yFract="0.24981398"
                           z3="4.21708"
                           zFract="0.18978758"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01912"
                           xFract="0.0022654"
                           y3="-0.01099"
                           yFract="-0.00130213"
                           z3="6.41631"
                           zFract="0.28876283"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.06524"
                           xFract="0.00772986"
                           y3="6.2804"
                           yFract="0.74412322"
                           z3="8.5759"
                           zFract="0.3859541"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19866"
                           xFract="0.49747156"
                           y3="0.01183"
                           yFract="0.00140166"
                           z3="6.39675"
                           zFract="0.28788254"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33597"
                           xFract="0.75070735"
                           y3="4.22793"
                           yFract="0.50093957"
                           z3="4.26058"
                           zFract="0.19174527"/>
                     <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="0.00979"
                           xFract="0.00115995"
                           y3="2.14587"
                           yFract="0.25425"
                           z3="6.45544"
                           zFract="0.29052385"/>
                     <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="2.10421"
                           xFract="0.24931398"
                           y3="0.02091"
                           yFract="0.00247749"
                           z3="6.38512"
                           zFract="0.28735914"/>
                     <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="-0.02666"
                           xFract="-0.00315877"
                           y3="-0.16819"
                           yFract="-0.01992773"
                           z3="4.28517"
                           zFract="0.19285194"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.05945"
                           xFract="0.00704384"
                           y3="-0.04157"
                           yFract="-0.00492536"
                           z3="8.58605"
                           zFract="0.38641089"/>
                     <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="2.04984"
                           xFract="0.24287204"
                           y3="2.03949"
                           yFract="0.24164573"
                           z3="4.11541"
                           zFract="0.18521197"/>
                     <atom elementType="O"
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                           x3="2.17894"
                           xFract="0.25816825"
                           y3="1.96366"
                           yFract="0.23266114"
                           z3="8.50473"
                           zFract="0.38275113"/>
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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="0.49987441"
                           y3="2.15149"
                           yFract="0.25491588"
                           z3="6.25496"
                           zFract="0.28150135"/>
                     <atom elementType="O"
                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.34017"
                           xFract="0.75120498"
                           y3="0.01164"
                           yFract="0.00137915"
                           z3="6.39717"
                           zFract="0.28790144"/>
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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="0.50722393"
                           y3="-0.02694"
                           yFract="-0.00319194"
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                           zFract="0.19110306"/>
                     <atom elementType="O"
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                           xFract="0.49513981"
                           y3="-0.13649"
                           yFract="-0.0161718"
                           z3="8.52027"
                           zFract="0.3834505"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.42103"
                           xFract="0.76078555"
                           y3="2.08872"
                           yFract="0.24747867"
                           z3="4.2228"
                           zFract="0.190045"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32784"
                           xFract="0.74974408"
                           y3="2.10626"
                           yFract="0.24955687"
                           z3="8.54981"
                           zFract="0.38477993"/>
                     <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"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
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                     <bond atomRefs2="a37 a62" 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>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3427"
                           yFract="0.75150474"
                           z3="8.53765"
                           zFract="0.38423267"/>
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                           xFract="0.25496682"
                           y3="-0.01428"
                           yFract="-0.00169194"
                           z3="8.51133"
                           zFract="0.38304815"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.25289692"
                           y3="2.12061"
                           yFract="0.25125711"
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                           zFract="0.28863411"/>
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                           xFract="0.0000"
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="4.24237"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.02298"
                           yFract="-0.00272275"
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                           zFract="0.19135149"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.13728"
                           yFract="0.25323223"
                           z3="8.53925"
                           zFract="0.38430468"/>
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                           x3="6.30608"
                           xFract="0.74716588"
                           y3="4.22318"
                           yFract="0.50037678"
                           z3="8.54719"
                           zFract="0.38466202"/>
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                           x3="6.32433"
                           xFract="0.7493282"
                           y3="6.30191"
                           yFract="0.7466718"
                           z3="6.39424"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31563"
                           xFract="0.74829739"
                           y3="2.1255"
                           yFract="0.25183649"
                           z3="6.40456"
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                           xFract="0.74517654"
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                           zFract="0.38180153"/>
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                           xFract="0.250641"
                           y3="6.30748"
                           yFract="0.74733175"
                           z3="6.3530"
                           zFract="0.28591359"/>
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                           xFract="0.49972393"
                           y3="2.10762"
                           yFract="0.24971801"
                           z3="8.67375"
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                           xFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.24959953"
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                           xFract="0.7500"
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                           yFract="0.7500"
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                           y3="4.21158"
                           yFract="0.49900237"
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                           xFract="0.00244905"
                           y3="4.21422"
                           yFract="0.49931517"
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                           xFract="0.50024052"
                           y3="6.32013"
                           yFract="0.74883057"
                           z3="4.21814"
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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>
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                     <bond atomRefs2="a30 a44" order="S"/>
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                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.20769"
                           xFract="0.49854147"
                           y3="6.33892"
                           yFract="0.75105687"
                           z3="8.53845"
                           zFract="0.38426868"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1520"
                           xFract="0.2549763"
                           y3="-0.01512"
                           yFract="-0.00179147"
                           z3="8.5146"
                           zFract="0.38319532"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.13316"
                           xFract="0.25274408"
                           y3="2.12225"
                           yFract="0.25145142"
                           z3="6.41963"
                           zFract="0.28891224"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00196"
                           xFract="-0.00023223"
                           y3="6.33031"
                           yFract="0.75003673"
                           z3="4.24492"
                           zFract="0.1910405"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.35579"
                           xFract="0.75305569"
                           y3="-0.02191"
                           yFract="-0.00259597"
                           z3="4.25368"
                           zFract="0.19143474"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.07677"
                           xFract="0.00909597"
                           y3="2.13646"
                           yFract="0.25313507"
                           z3="8.54139"
                           zFract="0.38440099"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30575"
                           xFract="0.74712678"
                           y3="4.22341"
                           yFract="0.50040403"
                           z3="8.54979"
                           zFract="0.38477903"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32394"
                           xFract="0.74928199"
                           y3="6.30369"
                           yFract="0.7468827"
                           z3="6.3949"
                           zFract="0.28779928"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31584"
                           xFract="0.74832227"
                           y3="2.12221"
                           yFract="0.25144668"
                           z3="6.40741"
                           zFract="0.28836229"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.28992"
                           xFract="0.74525118"
                           y3="-0.00766"
                           yFract="-0.00090758"
                           z3="8.48542"
                           zFract="0.38188209"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1170"
                           xFract="0.25082938"
                           y3="6.30712"
                           yFract="0.7472891"
                           z3="6.35437"
                           zFract="0.28597525"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21717"
                           xFract="0.49966469"
                           y3="2.10688"
                           yFract="0.24963033"
                           z3="8.6811"
                           zFract="0.39068857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0316"
                           xFract="0.00374408"
                           y3="2.10705"
                           yFract="0.24965047"
                           z3="4.30054"
                           zFract="0.19354365"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13836"
                           xFract="0.25336019"
                           y3="4.22787"
                           yFract="0.50093246"
                           z3="8.75523"
                           zFract="0.39402475"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09587"
                           xFract="0.24832583"
                           y3="4.21097"
                           yFract="0.49893009"
                           z3="4.20868"
                           zFract="0.18940954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02234"
                           xFract="0.00264692"
                           y3="4.2114"
                           yFract="0.49898104"
                           z3="6.43802"
                           zFract="0.28973987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22226"
                           xFract="0.50026777"
                           y3="6.31906"
                           yFract="0.74870379"
                           z3="4.22261"
                           zFract="0.19003645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10057"
                           xFract="0.2488827"
                           y3="-0.00297"
                           yFract="-0.0003519"
                           z3="4.24632"
                           zFract="0.19110351"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.14639"
                           xFract="0.49127844"
                           y3="4.1981"
                           yFract="0.49740521"
                           z3="6.47627"
                           zFract="0.2914613"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20646"
                           xFract="0.49839573"
                           y3="2.10772"
                           yFract="0.24972986"
                           z3="4.21555"
                           zFract="0.18971872"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.02002"
                           xFract="0.00237204"
                           y3="-0.01312"
                           yFract="-0.0015545"
                           z3="6.42649"
                           zFract="0.28922097"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.06536"
                           xFract="0.00774408"
                           y3="6.28119"
                           yFract="0.74421682"
                           z3="8.58447"
                           zFract="0.38633978"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19816"
                           xFract="0.49741232"
                           y3="0.01268"
                           yFract="0.00150237"
                           z3="6.4019"
                           zFract="0.28811431"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33473"
                           xFract="0.75056043"
                           y3="4.22519"
                           yFract="0.50061493"
                           z3="4.26135"
                           zFract="0.19177993"/>
                     <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="0.00844"
                           xFract="0.0010"
                           y3="2.14775"
                           yFract="0.25447275"
                           z3="6.46059"
                           zFract="0.29075563"/>
                     <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="2.1045"
                           xFract="0.24934834"
                           y3="0.0203"
                           yFract="0.00240521"
                           z3="6.38769"
                           zFract="0.2874748"/>
                     <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="-0.0253"
                           xFract="-0.00299763"
                           y3="-0.16835"
                           yFract="-0.01994668"
                           z3="4.28881"
                           zFract="0.19301575"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.06244"
                           xFract="0.0073981"
                           y3="-0.0423"
                           yFract="-0.00501185"
                           z3="8.59316"
                           zFract="0.38673087"/>
                     <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="2.04822"
                           xFract="0.24268009"
                           y3="2.04215"
                           yFract="0.2419609"
                           z3="4.11379"
                           zFract="0.18513906"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.18084"
                           xFract="0.25839336"
                           y3="1.9614"
                           yFract="0.23239336"
                           z3="8.51612"
                           zFract="0.38326373"/>
                     <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="4.21965"
                           xFract="0.49995853"
                           y3="2.14614"
                           yFract="0.25428199"
                           z3="6.25409"
                           zFract="0.2814622"/>
                     <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="6.34214"
                           xFract="0.75143839"
                           y3="0.01073"
                           yFract="0.00127133"
                           z3="6.40508"
                           zFract="0.28825743"/>
                     <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="4.27933"
                           xFract="0.50702962"
                           y3="-0.03053"
                           yFract="-0.0036173"
                           z3="4.24802"
                           zFract="0.19118002"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.17699"
                           xFract="0.49490403"
                           y3="-0.13236"
                           yFract="-0.01568246"
                           z3="8.52789"
                           zFract="0.38379343"/>
                     <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="6.42197"
                           xFract="0.76089692"
                           y3="2.08789"
                           yFract="0.24738033"
                           z3="4.22503"
                           zFract="0.19014536"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32937"
                           xFract="0.74992536"
                           y3="2.10576"
                           yFract="0.24949763"
                           z3="8.55626"
                           zFract="0.38507021"/>
                     <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="0.01211"
                           xFract="0.00143483"
                           y3="6.26555"
                           yFract="0.74236374"
                           z3="6.41743"
                           zFract="0.28881323"/>
                     <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="2.03239"
                           xFract="0.2408045"
                           y3="4.18012"
                           yFract="0.49527488"
                           z3="6.22269"
                           zFract="0.28004905"/>
                     <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="0.01273"
                           xFract="0.00150829"
                           y3="4.39296"
                           yFract="0.52049289"
                           z3="4.05435"
                           zFract="0.182464"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.07839"
                           xFract="0.00928791"
                           y3="4.24105"
                           yFract="0.50249408"
                           z3="8.84574"
                           zFract="0.39809811"/>
                     <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="1.95469"
                           xFract="0.23159834"
                           y3="6.38597"
                           yFract="0.75663152"
                           z3="4.25979"
                           zFract="0.19170972"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.22532"
                           xFract="0.26366351"
                           y3="6.46384"
                           yFract="0.76585782"
                           z3="8.46791"
                           zFract="0.38109406"/>
                     <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="4.21375"
                           xFract="0.49925948"
                           y3="6.28386"
                           yFract="0.74453318"
                           z3="6.26501"
                           zFract="0.28195365"/>
                     <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="6.38954"
                           xFract="0.7570545"
                           y3="4.20122"
                           yFract="0.49777488"
                           z3="6.44887"
                           zFract="0.29022817"/>
                     <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="4.21223"
                           xFract="0.49907938"
                           y3="4.24438"
                           yFract="0.50288863"
                           z3="4.17674"
                           zFract="0.1879721"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.15324"
                           xFract="0.49209005"
                           y3="4.36288"
                           yFract="0.51692891"
                           z3="8.57722"
                           zFract="0.3860135"/>
                     <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="6.48747"
                           xFract="0.76865758"
                           y3="6.33568"
                           yFract="0.75067299"
                           z3="4.31442"
                           zFract="0.19416832"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.22728"
                           xFract="0.73782938"
                           y3="6.32855"
                           yFract="0.7498282"
                           z3="8.51234"
                           zFract="0.38309361"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a68" order="S"/>
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                     <bond atomRefs2="a6 a64" order="S"/>
                     <bond atomRefs2="a6 a50" order="S"/>
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                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a7 a66" order="S"/>
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                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a8 a48" order="S"/>
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                     <bond atomRefs2="a8 a49" order="S"/>
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                     <bond atomRefs2="a8 a51" order="S"/>
                     <bond atomRefs2="a9 a59" order="S"/>
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                     <bond atomRefs2="a9 a58" order="S"/>
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                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a10 a69" order="S"/>
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                     <bond atomRefs2="a11 a71" order="S"/>
                     <bond atomRefs2="a11 a78" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a75" order="S"/>
                     <bond atomRefs2="a11 a68" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a59" order="S"/>
                     <bond atomRefs2="a12 a54" order="S"/>
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                     <bond atomRefs2="a14 a50" order="S"/>
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                     <bond atomRefs2="a14 a67" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a74" order="S"/>
                     <bond atomRefs2="a15 a80" order="S"/>
                     <bond atomRefs2="a15 a77" order="S"/>
                     <bond atomRefs2="a15 a60" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a79" order="S"/>
                     <bond atomRefs2="a16 a74" order="S"/>
                     <bond atomRefs2="a16 a80" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a17 a68" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a50" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a59" 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">0.004 0.006 0.004 0.005 0.006 0.001 0.007 0.003 -0.002 -0.009 0.002 0.001 0.001 -0.000 -0.000 -0.000 -0.001 0.003 0.002 0.001 0.003 0.004 0.006 -0.002 0.003 0.003 -0.004 0.003 -0.002 0.002 -0.000 0.000 0.003 -0.001 0.005 0.008 0.002 -0.001 -0.001 0.000 -0.001 -0.001 0.004 0.007 0.004 0.001 0.002 -0.002 0.004 0.004 0.004 0.005 0.007 0.000 0.001 0.004 0.004 0.007 0.003 -0.001 -0.001 -0.007 0.016 0.004 0.006 0.005 -0.000 0.002 0.002 0.003 0.004 0.001 0.011 -0.003 0.004 0.009 -0.000 0.007 -0.002 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.006 0.004 0.007 0.006 0.005 0.003 0.004 0.005 -0.006 0.002 0.003 0.004 0.002 -0.001 -0.000 -0.000 -0.001 0.004 0.001 0.002 0.002 0.005 0.007 -0.001 0.003 0.003 -0.000 0.003 -0.000 0.001 -0.003 -0.000 0.004 -0.005 0.003 0.005 -0.001 -0.002 0.001 0.003 -0.055 -0.043 0.033 0.164 -0.030 0.006 0.007 -0.035 0.075 0.060 0.048 0.052 0.064 -0.002 -0.009 0.071 0.011 0.083 0.015 -0.013 -0.002 -0.122 0.171 0.092 0.064 0.086 -0.019 0.013 0.108 -0.010 0.028 0.098 0.093 -0.055 0.058 0.136 -0.033 0.056 -0.003 0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.363 0.569 0.834 1.478 1.272 1.497 1.155 0.050 1.128 -0.688 0.001 0.002 0.000 -0.001 -0.000 0.000 -0.001 0.001 0.000 0.001 -0.167 -0.429 -0.390 -0.307 -0.156 -0.377 0.566 -0.490 0.266 0.491 -0.008 -0.000 0.001 -0.014 -0.001 0.002 -0.004 -0.001 0.001 0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.373 0.579 0.845 1.489 1.283 1.500 1.166 0.057 1.120 -0.694 0.006 0.007 0.004 -0.002 -0.000 -0.000 -0.003 0.008 0.003 0.004 -0.163 -0.421 -0.377 -0.309 -0.151 -0.371 0.562 -0.484 0.263 0.494 -0.012 -0.000 0.008 -0.020 0.006 0.015 -0.003 -0.005 0.001 0.014 -0.055 -0.044 0.037 0.171 -0.026 0.006 0.009 -0.037 0.080 0.065 0.052 0.057 0.071 -0.002 -0.008 0.076 0.014 0.090 0.018 -0.014 -0.003 -0.129 0.187 0.096 0.070 0.091 -0.019 0.015 0.109 -0.008 0.033 0.099 0.104 -0.058 0.062 0.145 -0.033 0.063 -0.005 0.002</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.184</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.336</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">7.655</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">9.176</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.38836786</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.37683303</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.38260045</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6521</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3041066E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.20769"
                        xFract="0.49854147"
                        y3="6.33892"
                        yFract="0.75105687"
                        z3="8.53845"
                        zFract="0.38426868"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1520"
                        xFract="0.2549763"
                        y3="-0.01512"
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                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a75" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a74" order="S"/>
                  <bond atomRefs2="a19 a60" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a64" order="S"/>
                  <bond atomRefs2="a20 a69" order="S"/>
                  <bond atomRefs2="a20 a70" order="S"/>
                  <bond atomRefs2="a20 a62" order="S"/>
                  <bond atomRefs2="a20 a72" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a77" order="S"/>
                  <bond atomRefs2="a26 a71" order="S"/>
                  <bond atomRefs2="a26 a78" order="S"/>
                  <bond atomRefs2="a26 a73" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a27 a66" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a76" order="S"/>
                  <bond atomRefs2="a28 a64" order="S"/>
                  <bond atomRefs2="a28 a62" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a72" order="S"/>
                  <bond atomRefs2="a29 a71" order="S"/>
                  <bond atomRefs2="a29 a76" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a77" order="S"/>
                  <bond atomRefs2="a31 a72" order="S"/>
                  <bond atomRefs2="a31 a74" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a35 a69" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a40 a74" order="S"/>
                  <bond atomRefs2="a40 a79" order="S"/>
                  <bond atomRefs2="a40 a73" order="S"/>
                  <bond atomRefs2="a40 a76" order="S"/>
                  <bond atomRefs2="a40 a59" 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>
