<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a37 a69" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
                  <bond atomRefs2="a37 a72" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
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                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a40 a68" order="S"/>
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                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a71" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
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                     <scalar id="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="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.0000"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           xFract="0.2500"
                           y3="0.0000"
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                           zFract="0.37981998"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2500"
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                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10301"
                           xFract="0.2491718"
                           y3="4.21442"
                           yFract="0.49933886"
                           z3="8.42078"
                           zFract="0.378973"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32501"
                           xFract="0.74940877"
                           y3="6.31623"
                           yFract="0.74836848"
                           z3="6.38954"
                           zFract="0.28755806"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22023"
                           xFract="0.50002725"
                           y3="2.12628"
                           yFract="0.25192891"
                           z3="8.40314"
                           zFract="0.37817912"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1026"
                           xFract="0.24912322"
                           y3="0.00035"
                           yFract="0.00004147"
                           z3="4.23254"
                           zFract="0.19048335"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00166"
                           xFract="0.00019668"
                           y3="6.31719"
                           yFract="0.74848223"
                           z3="8.41729"
                           zFract="0.37881593"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22327"
                           xFract="0.50038744"
                           y3="-0.00755"
                           yFract="-0.00089455"
                           z3="6.36752"
                           zFract="0.28656706"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01296"
                           xFract="-0.00153555"
                           y3="2.12356"
                           yFract="0.25160664"
                           z3="4.26654"
                           zFract="0.1920135"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23318"
                           xFract="0.50156161"
                           y3="2.13525"
                           yFract="0.25299171"
                           z3="4.21431"
                           zFract="0.18966292"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3345"
                           xFract="0.75053318"
                           y3="-0.01488"
                           yFract="-0.00176303"
                           z3="4.23673"
                           zFract="0.19067192"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08617"
                           xFract="0.24717654"
                           y3="2.1184"
                           yFract="0.25099526"
                           z3="6.37058"
                           zFract="0.28670477"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33748"
                           xFract="0.75088626"
                           y3="0.00346"
                           yFract="0.00040995"
                           z3="8.38861"
                           zFract="0.3775252"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00135"
                           xFract="0.00015995"
                           y3="0.02169"
                           yFract="0.00256991"
                           z3="6.36225"
                           zFract="0.28632988"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00959"
                           xFract="-0.00113626"
                           y3="2.12067"
                           yFract="0.25126422"
                           z3="8.52001"
                           zFract="0.38343879"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22781"
                           xFract="0.50092536"
                           y3="6.32036"
                           yFract="0.74885782"
                           z3="8.53348"
                           zFract="0.384045"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3342"
                           xFract="0.75049763"
                           y3="4.21362"
                           yFract="0.49924408"
                           z3="8.51501"
                           zFract="0.38321377"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23666"
                           xFract="0.50197393"
                           y3="4.23037"
                           yFract="0.50122867"
                           z3="6.37787"
                           zFract="0.28703285"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33293"
                           xFract="0.75034716"
                           y3="4.21898"
                           yFract="0.49987915"
                           z3="4.23222"
                           zFract="0.19046895"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10556"
                           xFract="0.24947393"
                           y3="4.21841"
                           yFract="0.49981161"
                           z3="4.21239"
                           zFract="0.18957651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35199"
                           xFract="0.75260545"
                           y3="2.12998"
                           yFract="0.2523673"
                           z3="6.37204"
                           zFract="0.28677048"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01479"
                           xFract="-0.00175237"
                           y3="4.19872"
                           yFract="0.49747867"
                           z3="6.38055"
                           zFract="0.28715347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01367"
                           xFract="-0.00161967"
                           y3="6.31731"
                           yFract="0.74849645"
                           z3="4.21477"
                           zFract="0.18968362"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23265"
                           xFract="0.50149882"
                           y3="6.31295"
                           yFract="0.74797986"
                           z3="4.23666"
                           zFract="0.19066877"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12115"
                           xFract="0.25132109"
                           y3="6.32201"
                           yFract="0.74905332"
                           z3="6.3690"
                           zFract="0.28663366"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10245"
                           xFract="0.24910545"
                           y3="0.00269"
                           yFract="0.00031872"
                           z3="8.47311"
                           zFract="0.38132808"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.05048"
                           xFract="0.00598104"
                           y3="2.09363"
                           yFract="0.24806043"
                           z3="6.19859"
                           zFract="0.27896445"/>
                     <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="2.18897"
                           xFract="0.25935664"
                           y3="0.04139"
                           yFract="0.00490403"
                           z3="6.2513"
                           zFract="0.28133663"/>
                     <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="0.01216"
                           xFract="0.00144076"
                           y3="0.04323"
                           yFract="0.00512204"
                           z3="4.22423"
                           zFract="0.19010936"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00432"
                           xFract="-0.00051185"
                           y3="-0.05296"
                           yFract="-0.00627488"
                           z3="8.46129"
                           zFract="0.38079613"/>
                     <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="2.11654"
                           xFract="0.25077488"
                           y3="2.06567"
                           yFract="0.24474763"
                           z3="4.25874"
                           zFract="0.19166247"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16177"
                           xFract="0.25613389"
                           y3="2.17717"
                           yFract="0.25795853"
                           z3="8.4345"
                           zFract="0.37959046"/>
                     <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"
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                           x3="4.16655"
                           xFract="0.49366706"
                           y3="2.03995"
                           yFract="0.24170024"
                           z3="6.33318"
                           zFract="0.2850216"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74042654"
                           y3="-0.0603"
                           yFract="-0.00714455"
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                           zFract="0.28434518"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49871801"
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                           yFract="0.00661137"
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                           zFract="0.19190864"/>
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                           xFract="0.50059123"
                           y3="0.04241"
                           yFract="0.00502488"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.7492891"
                           y3="2.0573"
                           yFract="0.24375592"
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                           zFract="0.18800675"/>
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                           xFract="0.74519668"
                           y3="2.13445"
                           yFract="0.25289692"
                           z3="8.44671"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00650592"
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                           yFract="0.75155213"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12023"
                           xFract="0.25121209"
                           y3="4.18294"
                           yFract="0.495609"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01279"
                           xFract="0.0015154"
                           y3="4.17884"
                           yFract="0.49512322"
                           z3="4.17033"
                           zFract="0.18768362"/>
                     <atom elementType="O"
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                           xFract="0.0056173"
                           y3="4.27485"
                           yFract="0.50649882"
                           z3="8.42441"
                           zFract="0.37913636"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24908175"
                           y3="6.37481"
                           yFract="0.75530924"
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                           xFract="0.24455569"
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                           yFract="0.74165047"
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                           zFract="0.38091404"/>
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                           xFract="0.5000"
                           y3="6.3300"
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                     <atom elementType="O"
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                           yFract="0.5000"
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                     <bond atomRefs2="a33 a41" order="S"/>
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                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
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                     <bond atomRefs2="a34 a79" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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="2.10406"
                           xFract="0.24929621"
                           y3="4.21526"
                           yFract="0.49943839"
                           z3="8.42361"
                           zFract="0.37910036"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32576"
                           xFract="0.74949763"
                           y3="6.3183"
                           yFract="0.74861374"
                           z3="6.38054"
                           zFract="0.28715302"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2202"
                           xFract="0.5000237"
                           y3="2.12383"
                           yFract="0.25163863"
                           z3="8.40862"
                           zFract="0.37842574"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10371"
                           xFract="0.24925474"
                           y3="0.00029"
                           yFract="0.00003436"
                           z3="4.23063"
                           zFract="0.19039739"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00141"
                           xFract="0.00016706"
                           y3="6.31911"
                           yFract="0.74870972"
                           z3="8.42064"
                           zFract="0.3789667"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22278"
                           xFract="0.50032938"
                           y3="-0.00642"
                           yFract="-0.00076066"
                           z3="6.36182"
                           zFract="0.28631053"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01101"
                           xFract="-0.0013045"
                           y3="2.12152"
                           yFract="0.25136493"
                           z3="4.25952"
                           zFract="0.19169757"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2312"
                           xFract="0.50132701"
                           y3="2.13146"
                           yFract="0.25254265"
                           z3="4.21514"
                           zFract="0.18970027"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33383"
                           xFract="0.75045379"
                           y3="-0.01265"
                           yFract="-0.00149882"
                           z3="4.23419"
                           zFract="0.19055761"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08975"
                           xFract="0.24760071"
                           y3="2.11714"
                           yFract="0.25084597"
                           z3="6.36442"
                           zFract="0.28642754"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33635"
                           xFract="0.75075237"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="8.39627"
                           zFract="0.37786994"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00115"
                           xFract="0.00013626"
                           y3="0.01843"
                           yFract="0.00218365"
                           z3="6.35734"
                           zFract="0.28610891"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00815"
                           xFract="-0.00096564"
                           y3="2.11907"
                           yFract="0.25107464"
                           z3="8.50793"
                           zFract="0.38289514"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22663"
                           xFract="0.50078555"
                           y3="6.3218"
                           yFract="0.74902844"
                           z3="8.51938"
                           zFract="0.38341044"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33357"
                           xFract="0.75042299"
                           y3="4.21458"
                           yFract="0.49935782"
                           z3="8.50368"
                           zFract="0.38270387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23416"
                           xFract="0.50167773"
                           y3="4.22881"
                           yFract="0.50104384"
                           z3="6.37062"
                           zFract="0.28670657"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33249"
                           xFract="0.75029502"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="4.23035"
                           zFract="0.19038479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10622"
                           xFract="0.24955213"
                           y3="4.21865"
                           yFract="0.49984005"
                           z3="4.2135"
                           zFract="0.18962646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34869"
                           xFract="0.75221445"
                           y3="2.12698"
                           yFract="0.25201185"
                           z3="6.36567"
                           zFract="0.2864838"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01257"
                           xFract="-0.00148934"
                           y3="4.20191"
                           yFract="0.49785664"
                           z3="6.37289"
                           zFract="0.28680873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01162"
                           xFract="-0.00137678"
                           y3="6.31921"
                           yFract="0.74872156"
                           z3="4.21552"
                           zFract="0.18971737"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.23075"
                           xFract="0.5012737"
                           y3="6.31551"
                           yFract="0.74828318"
                           z3="4.23413"
                           zFract="0.19055491"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11947"
                           xFract="0.25112204"
                           y3="6.32321"
                           yFract="0.7491955"
                           z3="6.36308"
                           zFract="0.28636724"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10359"
                           xFract="0.24924052"
                           y3="0.00228"
                           yFract="0.00027014"
                           z3="8.46808"
                           zFract="0.38110171"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
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                     <bond atomRefs2="a25 a74" order="S"/>
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                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
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                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
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                     <bond atomRefs2="a27 a69" order="S"/>
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                     <bond atomRefs2="a30 a68" order="S"/>
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                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10231"
                           xFract="0.24908886"
                           y3="4.20785"
                           yFract="0.49856043"
                           z3="8.42879"
                           zFract="0.37933348"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.31588"
                           xFract="0.74832701"
                           y3="6.31045"
                           yFract="0.74768365"
                           z3="6.36303"
                           zFract="0.28636499"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22193"
                           xFract="0.50022867"
                           y3="2.14146"
                           yFract="0.25372749"
                           z3="8.38488"
                           zFract="0.37735734"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1108"
                           xFract="0.25009479"
                           y3="0.03002"
                           yFract="0.00355687"
                           z3="4.22437"
                           zFract="0.19011566"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0013"
                           xFract="0.00015403"
                           y3="6.30183"
                           yFract="0.74666232"
                           z3="8.4354"
                           zFract="0.37963096"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20791"
                           xFract="0.49856754"
                           y3="0.01114"
                           yFract="0.00131991"
                           z3="6.31649"
                           zFract="0.28427048"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.0152"
                           xFract="-0.00180095"
                           y3="2.1211"
                           yFract="0.25131517"
                           z3="4.20956"
                           zFract="0.18944914"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23261"
                           xFract="0.50149408"
                           y3="2.12261"
                           yFract="0.25149408"
                           z3="4.23012"
                           zFract="0.19037444"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32936"
                           xFract="0.74992417"
                           y3="-0.01093"
                           yFract="-0.00129502"
                           z3="4.24218"
                           zFract="0.19091719"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08484"
                           xFract="0.24701896"
                           y3="2.11996"
                           yFract="0.25118009"
                           z3="6.35827"
                           zFract="0.28615077"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34108"
                           xFract="0.7513128"
                           y3="0.0091"
                           yFract="0.0010782"
                           z3="8.35754"
                           zFract="0.37612691"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00772"
                           xFract="0.00091469"
                           y3="0.03271"
                           yFract="0.00387559"
                           z3="6.34628"
                           zFract="0.28561116"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01239"
                           xFract="-0.00146801"
                           y3="2.13652"
                           yFract="0.25314218"
                           z3="8.55015"
                           zFract="0.38479523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23035"
                           xFract="0.5012263"
                           y3="6.30341"
                           yFract="0.74684953"
                           z3="8.5730"
                           zFract="0.38582358"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33715"
                           xFract="0.75084716"
                           y3="4.20972"
                           yFract="0.49878199"
                           z3="8.55013"
                           zFract="0.38479433"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24419"
                           xFract="0.50286611"
                           y3="4.22183"
                           yFract="0.50021682"
                           z3="6.36759"
                           zFract="0.28657021"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33698"
                           xFract="0.75082701"
                           y3="4.20653"
                           yFract="0.49840403"
                           z3="4.20955"
                           zFract="0.18944869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10258"
                           xFract="0.24912085"
                           y3="4.19727"
                           yFract="0.49730687"
                           z3="4.21667"
                           zFract="0.18976913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36178"
                           xFract="0.7537654"
                           y3="2.14898"
                           yFract="0.25461848"
                           z3="6.36129"
                           zFract="0.28628668"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.02497"
                           xFract="-0.00295853"
                           y3="4.18457"
                           yFract="0.49580213"
                           z3="6.36862"
                           zFract="0.28661656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02277"
                           xFract="-0.00269787"
                           y3="6.30953"
                           yFract="0.74757464"
                           z3="4.2326"
                           zFract="0.19048605"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23947"
                           xFract="0.50230687"
                           y3="6.30781"
                           yFract="0.74737085"
                           z3="4.21208"
                           zFract="0.18956256"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12997"
                           xFract="0.25236611"
                           y3="6.31693"
                           yFract="0.74845142"
                           z3="6.37851"
                           zFract="0.28706166"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09567"
                           xFract="0.24830213"
                           y3="0.00713"
                           yFract="0.00084479"
                           z3="8.47144"
                           zFract="0.38125293"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.04575"
                           xFract="0.00542062"
                           y3="2.07356"
                           yFract="0.24568246"
                           z3="6.2588"
                           zFract="0.28167417"/>
                     <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="2.24268"
                           xFract="0.26572038"
                           y3="0.01631"
                           yFract="0.00193246"
                           z3="6.28104"
                           zFract="0.28267507"/>
                     <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="0.01967"
                           xFract="0.00233057"
                           y3="0.02645"
                           yFract="0.00313389"
                           z3="4.24554"
                           zFract="0.19106841"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01717"
                           xFract="0.00203436"
                           y3="-0.06057"
                           yFract="-0.00717654"
                           z3="8.47639"
                           zFract="0.3814757"/>
                     <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="2.1261"
                           xFract="0.25190758"
                           y3="2.04175"
                           yFract="0.24191351"
                           z3="4.24201"
                           zFract="0.19090954"/>
                     <atom elementType="O"
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                           x3="2.1640"
                           xFract="0.2563981"
                           y3="2.19266"
                           yFract="0.25979384"
                           z3="8.45062"
                           zFract="0.38031593"/>
                     <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="4.17598"
                           xFract="0.49478436"
                           y3="1.98664"
                           yFract="0.23538389"
                           z3="6.34672"
                           zFract="0.28563096"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.20408"
                           xFract="0.73508057"
                           y3="-0.08793"
                           yFract="-0.01041825"
                           z3="6.35048"
                           zFract="0.28580018"/>
                     <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="4.1987"
                           xFract="0.4974763"
                           y3="0.06047"
                           yFract="0.00716469"
                           z3="4.28166"
                           zFract="0.19269397"/>
                     <atom elementType="O"
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                           x3="4.20126"
                           xFract="0.49777962"
                           y3="0.04313"
                           yFract="0.00511019"
                           z3="8.4019"
                           zFract="0.37812331"/>
                     <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="6.32144"
                           xFract="0.74898578"
                           y3="2.04202"
                           yFract="0.2419455"
                           z3="4.17388"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10336"
                           xFract="0.24921327"
                           y3="4.20946"
                           yFract="0.49875118"
                           z3="8.44102"
                           zFract="0.37988389"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.30317"
                           xFract="0.74682109"
                           y3="6.31713"
                           yFract="0.74847512"
                           z3="6.3600"
                           zFract="0.28622862"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21742"
                           xFract="0.49969431"
                           y3="2.14314"
                           yFract="0.25392654"
                           z3="8.39155"
                           zFract="0.37765752"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10586"
                           xFract="0.24950948"
                           y3="0.00927"
                           yFract="0.00109834"
                           z3="4.2346"
                           zFract="0.19057606"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00202"
                           xFract="0.00023934"
                           y3="6.29264"
                           yFract="0.74557346"
                           z3="8.44706"
                           zFract="0.38015572"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21157"
                           xFract="0.49900118"
                           y3="-0.01279"
                           yFract="-0.0015154"
                           z3="6.33747"
                           zFract="0.28521467"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01791"
                           xFract="-0.00212204"
                           y3="2.11157"
                           yFract="0.25018602"
                           z3="4.21884"
                           zFract="0.18986679"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24011"
                           xFract="0.5023827"
                           y3="2.12693"
                           yFract="0.25200592"
                           z3="4.23453"
                           zFract="0.19057291"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3319"
                           xFract="0.75022512"
                           y3="-0.00602"
                           yFract="-0.00071327"
                           z3="4.25294"
                           zFract="0.19140144"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08419"
                           xFract="0.24694194"
                           y3="2.12332"
                           yFract="0.2515782"
                           z3="6.36176"
                           zFract="0.28630783"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33955"
                           xFract="0.75113152"
                           y3="0.0112"
                           yFract="0.00132701"
                           z3="8.35765"
                           zFract="0.37613186"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01646"
                           xFract="0.00195024"
                           y3="0.02459"
                           yFract="0.00291351"
                           z3="6.34909"
                           zFract="0.28573762"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01258"
                           xFract="-0.00149052"
                           y3="2.15425"
                           yFract="0.25524289"
                           z3="8.57821"
                           zFract="0.38605806"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23132"
                           xFract="0.50134123"
                           y3="6.28808"
                           yFract="0.74503318"
                           z3="8.59799"
                           zFract="0.38694824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3414"
                           xFract="0.75135071"
                           y3="4.20856"
                           yFract="0.49864455"
                           z3="8.5752"
                           zFract="0.38592259"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24864"
                           xFract="0.50339336"
                           y3="4.22675"
                           yFract="0.50079976"
                           z3="6.36081"
                           zFract="0.28626508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3346"
                           xFract="0.75054502"
                           y3="4.19751"
                           yFract="0.49733531"
                           z3="4.1877"
                           zFract="0.18846535"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10435"
                           xFract="0.24933057"
                           y3="4.20189"
                           yFract="0.49785427"
                           z3="4.21797"
                           zFract="0.18982763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.37314"
                           xFract="0.75511137"
                           y3="2.17504"
                           yFract="0.25770616"
                           z3="6.35716"
                           zFract="0.28610081"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03309"
                           xFract="-0.00392062"
                           y3="4.18214"
                           yFract="0.49551422"
                           z3="6.36906"
                           zFract="0.28663636"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01464"
                           xFract="-0.0017346"
                           y3="6.30508"
                           yFract="0.74704739"
                           z3="4.25159"
                           zFract="0.19134068"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23429"
                           xFract="0.50169313"
                           y3="6.29519"
                           yFract="0.74587559"
                           z3="4.21653"
                           zFract="0.18976283"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13702"
                           xFract="0.25320142"
                           y3="6.3095"
                           yFract="0.74757109"
                           z3="6.38535"
                           zFract="0.28736949"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09375"
                           xFract="0.24807464"
                           y3="0.01066"
                           yFract="0.00126303"
                           z3="8.46994"
                           zFract="0.38118542"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00441706"
                           y3="2.05233"
                           yFract="0.24316706"
                           z3="6.26245"
                           zFract="0.28183843"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.26709"
                           xFract="0.26861256"
                           y3="0.01577"
                           yFract="0.00186848"
                           z3="6.29865"
                           zFract="0.2834676"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00331043"
                           y3="0.02946"
                           yFract="0.00349052"
                           z3="4.25739"
                           zFract="0.19160171"/>
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                           xFract="0.00357109"
                           y3="-0.06102"
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                           z3="0.0000"
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                     <bond atomRefs2="a32 a78" order="S"/>
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                     <bond atomRefs2="a33 a49" order="S"/>
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                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
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                     <bond atomRefs2="a34 a69" order="S"/>
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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.10">
                  <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="2.10708"
                           xFract="0.24965403"
                           y3="4.21281"
                           yFract="0.4991481"
                           z3="8.44904"
                           zFract="0.38024482"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.29888"
                           xFract="0.7463128"
                           y3="6.32362"
                           yFract="0.74924408"
                           z3="6.36308"
                           zFract="0.28636724"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21371"
                           xFract="0.49925474"
                           y3="2.14566"
                           yFract="0.25422512"
                           z3="8.39344"
                           zFract="0.37774257"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10929"
                           xFract="0.24991588"
                           y3="0.01519"
                           yFract="0.00179976"
                           z3="4.24222"
                           zFract="0.19091899"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00501"
                           xFract="0.0005936"
                           y3="6.28913"
                           yFract="0.74515758"
                           z3="8.44746"
                           zFract="0.38017372"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="6.33677"
                           zFract="0.28518317"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01302"
                           xFract="-0.00154265"
                           y3="2.10663"
                           yFract="0.24960071"
                           z3="4.23641"
                           zFract="0.19065752"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23862"
                           xFract="0.50220616"
                           y3="2.12201"
                           yFract="0.25142299"
                           z3="4.23263"
                           zFract="0.1904874"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3302"
                           xFract="0.7500237"
                           y3="-0.0057"
                           yFract="-0.00067536"
                           z3="4.25193"
                           zFract="0.19135599"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08912"
                           xFract="0.24752607"
                           y3="2.12373"
                           yFract="0.25162678"
                           z3="6.36283"
                           zFract="0.28635599"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34007"
                           xFract="0.75119313"
                           y3="0.01217"
                           yFract="0.00144194"
                           z3="8.36078"
                           zFract="0.37627273"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01971"
                           xFract="0.00233531"
                           y3="0.01798"
                           yFract="0.00213033"
                           z3="6.3581"
                           zFract="0.28614311"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01097"
                           xFract="-0.00129976"
                           y3="2.16205"
                           yFract="0.25616706"
                           z3="8.58891"
                           zFract="0.3865396"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22975"
                           xFract="0.50115521"
                           y3="6.27876"
                           yFract="0.74392891"
                           z3="8.60285"
                           zFract="0.38716697"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3427"
                           xFract="0.75150474"
                           y3="4.20683"
                           yFract="0.49843957"
                           z3="8.58015"
                           zFract="0.38614536"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24774"
                           xFract="0.50328673"
                           y3="4.23069"
                           yFract="0.50126659"
                           z3="6.36413"
                           zFract="0.28641449"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33367"
                           xFract="0.75043483"
                           y3="4.1994"
                           yFract="0.49755924"
                           z3="4.18229"
                           zFract="0.18822187"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10486"
                           xFract="0.249391"
                           y3="4.2066"
                           yFract="0.49841232"
                           z3="4.21282"
                           zFract="0.18959586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.37355"
                           xFract="0.75515995"
                           y3="2.18947"
                           yFract="0.25941588"
                           z3="6.36002"
                           zFract="0.28622952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03671"
                           xFract="-0.00434953"
                           y3="4.18496"
                           yFract="0.49584834"
                           z3="6.37608"
                           zFract="0.2869523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01516"
                           xFract="-0.00179621"
                           y3="6.30244"
                           yFract="0.7467346"
                           z3="4.25685"
                           zFract="0.19157741"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23384"
                           xFract="0.50163981"
                           y3="6.2941"
                           yFract="0.74574645"
                           z3="4.22387"
                           zFract="0.19009316"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13606"
                           xFract="0.25308768"
                           y3="6.30194"
                           yFract="0.74667536"
                           z3="6.39322"
                           zFract="0.28772367"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09042"
                           xFract="0.24768009"
                           y3="0.01126"
                           yFract="0.00133412"
                           z3="8.46886"
                           zFract="0.38113681"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03063"
                           xFract="0.00362915"
                           y3="2.03965"
                           yFract="0.24166469"
                           z3="6.25728"
                           zFract="0.28160576"/>
                     <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="2.26087"
                           xFract="0.26787559"
                           y3="0.01833"
                           yFract="0.0021718"
                           z3="6.30609"
                           zFract="0.28380243"/>
                     <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="0.0324"
                           xFract="0.00383886"
                           y3="0.02964"
                           yFract="0.00351185"
                           z3="4.25861"
                           zFract="0.19165662"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02645"
                           xFract="0.00313389"
                           y3="-0.05646"
                           yFract="-0.00668957"
                           z3="8.47603"
                           zFract="0.3814595"/>
                     <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="2.11796"
                           xFract="0.25094313"
                           y3="2.0111"
                           yFract="0.23828199"
                           z3="4.24066"
                           zFract="0.19084878"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15346"
                           xFract="0.25514929"
                           y3="2.20806"
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                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11154"
                           xFract="0.25018246"
                           y3="4.21198"
                           yFract="0.49904976"
                           z3="8.46058"
                           zFract="0.38076418"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.2901"
                           xFract="0.74527251"
                           y3="6.33373"
                           yFract="0.75044194"
                           z3="6.37038"
                           zFract="0.28669577"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21043"
                           xFract="0.49886611"
                           y3="2.14761"
                           yFract="0.25445616"
                           z3="8.39635"
                           zFract="0.37787354"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11125"
                           xFract="0.2501481"
                           y3="0.01786"
                           yFract="0.00211611"
                           z3="4.24692"
                           zFract="0.19113051"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0063"
                           xFract="0.00074645"
                           y3="6.28383"
                           yFract="0.74452962"
                           z3="8.44846"
                           zFract="0.38021872"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21236"
                           xFract="0.49909479"
                           y3="-0.00944"
                           yFract="-0.00111848"
                           z3="6.33466"
                           zFract="0.28508821"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00673"
                           xFract="-0.00079739"
                           y3="2.10082"
                           yFract="0.24891232"
                           z3="4.25062"
                           zFract="0.19129703"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23563"
                           xFract="0.5018519"
                           y3="2.11481"
                           yFract="0.25056991"
                           z3="4.22688"
                           zFract="0.19022862"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32829"
                           xFract="0.74979739"
                           y3="-0.00536"
                           yFract="-0.00063507"
                           z3="4.24972"
                           zFract="0.19125653"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09277"
                           xFract="0.24795853"
                           y3="2.12522"
                           yFract="0.25180332"
                           z3="6.36553"
                           zFract="0.2864775"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33749"
                           xFract="0.75088744"
                           y3="0.01379"
                           yFract="0.00163389"
                           z3="8.36599"
                           zFract="0.3765072"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.02044"
                           xFract="0.0024218"
                           y3="0.01477"
                           yFract="0.00175"
                           z3="6.36828"
                           zFract="0.28660126"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00902"
                           xFract="-0.00106872"
                           y3="2.16919"
                           yFract="0.25701303"
                           z3="8.60091"
                           zFract="0.38707966"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22851"
                           xFract="0.50100829"
                           y3="6.27113"
                           yFract="0.74302488"
                           z3="8.60454"
                           zFract="0.38724302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34405"
                           xFract="0.75166469"
                           y3="4.20348"
                           yFract="0.49804265"
                           z3="8.58204"
                           zFract="0.38623042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.24396"
                           xFract="0.50283886"
                           y3="4.23755"
                           yFract="0.50207938"
                           z3="6.37004"
                           zFract="0.28668047"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33127"
                           xFract="0.75015047"
                           y3="4.20524"
                           yFract="0.49825118"
                           z3="4.17885"
                           zFract="0.18806706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10668"
                           xFract="0.24960664"
                           y3="4.2120"
                           yFract="0.49905213"
                           z3="4.20306"
                           zFract="0.18915662"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.37389"
                           xFract="0.75520024"
                           y3="2.20873"
                           yFract="0.26169787"
                           z3="6.36709"
                           zFract="0.2865477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.04134"
                           xFract="-0.0048981"
                           y3="4.18632"
                           yFract="0.49600948"
                           z3="6.3879"
                           zFract="0.28748425"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01662"
                           xFract="-0.00196919"
                           y3="6.30087"
                           yFract="0.74654858"
                           z3="4.26008"
                           zFract="0.19172277"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23284"
                           xFract="0.50152133"
                           y3="6.29689"
                           yFract="0.74607701"
                           z3="4.23493"
                           zFract="0.19059091"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13525"
                           xFract="0.25299171"
                           y3="6.29068"
                           yFract="0.74534123"
                           z3="6.4014"
                           zFract="0.28809181"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09023"
                           xFract="0.24765758"
                           y3="0.01174"
                           yFract="0.001391"
                           z3="8.46861"
                           zFract="0.38112556"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02246"
                           xFract="0.00266114"
                           y3="2.02241"
                           yFract="0.23962204"
                           z3="6.26208"
                           zFract="0.28182178"/>
                     <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="2.2463"
                           xFract="0.26614929"
                           y3="0.02779"
                           yFract="0.00329265"
                           z3="6.31562"
                           zFract="0.28423132"/>
                     <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="0.0394"
                           xFract="0.00466825"
                           y3="0.02376"
                           yFract="0.00281517"
                           z3="4.25875"
                           zFract="0.19166292"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01937"
                           xFract="0.00229502"
                           y3="-0.04753"
                           yFract="-0.00563152"
                           z3="8.47888"
                           zFract="0.38158776"/>
                     <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="2.1185"
                           xFract="0.25100711"
                           y3="1.98593"
                           yFract="0.23529976"
                           z3="4.25269"
                           zFract="0.19139019"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14673"
                           xFract="0.2543519"
                           y3="2.21485"
                           yFract="0.26242299"
                           z3="8.44533"
                           zFract="0.38007786"/>
                     <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="4.22991"
                           xFract="0.50117417"
                           y3="1.94216"
                           yFract="0.23011374"
                           z3="6.34207"
                           zFract="0.28542169"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73377962"
                           y3="-0.11282"
                           yFract="-0.0133673"
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                           zFract="0.28558236"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49532227"
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                           yFract="0.00470972"
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                           xFract="0.49633412"
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                           yFract="0.00185071"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74560782"
                           y3="2.16867"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.76082701"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.2587891"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00830924"
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                           yFract="0.49527725"
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                           zFract="0.1895162"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                           xFract="0.50113981"
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                     <bond atomRefs2="a33 a41" order="S"/>
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                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" 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"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
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                     <bond atomRefs2="a40 a71" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.11207"
                           xFract="0.25024526"
                           y3="4.21154"
                           yFract="0.49899763"
                           z3="8.46208"
                           zFract="0.38083168"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.28881"
                           xFract="0.74511967"
                           y3="6.33509"
                           yFract="0.75060308"
                           z3="6.3715"
                           zFract="0.28674617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21013"
                           xFract="0.49883057"
                           y3="2.14776"
                           yFract="0.25447393"
                           z3="8.39674"
                           zFract="0.37789109"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11133"
                           xFract="0.25015758"
                           y3="0.01786"
                           yFract="0.00211611"
                           z3="4.24716"
                           zFract="0.19114131"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00629"
                           xFract="0.00074526"
                           y3="6.28312"
                           yFract="0.7444455"
                           z3="8.44861"
                           zFract="0.38022547"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21295"
                           xFract="0.49916469"
                           y3="-0.01312"
                           yFract="-0.0015545"
                           z3="6.33432"
                           zFract="0.28507291"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00596"
                           xFract="-0.00070616"
                           y3="2.10014"
                           yFract="0.24883175"
                           z3="4.25181"
                           zFract="0.19135059"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2352"
                           xFract="0.50180095"
                           y3="2.11387"
                           yFract="0.25045853"
                           z3="4.22595"
                           zFract="0.19018677"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32807"
                           xFract="0.74977133"
                           y3="-0.00533"
                           yFract="-0.00063152"
                           z3="4.24939"
                           zFract="0.19124167"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09304"
                           xFract="0.24799052"
                           y3="2.12546"
                           yFract="0.25183175"
                           z3="6.36595"
                           zFract="0.2864964"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33696"
                           xFract="0.75082464"
                           y3="0.01402"
                           yFract="0.00166114"
                           z3="8.36671"
                           zFract="0.3765396"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.02031"
                           xFract="0.0024064"
                           y3="0.01472"
                           yFract="0.00174408"
                           z3="6.36944"
                           zFract="0.28665347"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00879"
                           xFract="-0.00104147"
                           y3="2.16987"
                           yFract="0.2570936"
                           z3="8.60227"
                           zFract="0.38714086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22841"
                           xFract="0.50099645"
                           y3="6.27048"
                           yFract="0.74294787"
                           z3="8.60445"
                           zFract="0.38723897"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34419"
                           xFract="0.75168128"
                           y3="4.20299"
                           yFract="0.4979846"
                           z3="8.58198"
                           zFract="0.38622772"/>
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                           id="a25"
                           x3="4.24332"
                           xFract="0.50276303"
                           y3="4.23852"
                           yFract="0.50219431"
                           z3="6.37087"
                           zFract="0.28671782"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33089"
                           xFract="0.75010545"
                           y3="4.20619"
                           yFract="0.49836374"
                           z3="4.17866"
                           zFract="0.18805851"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10698"
                           xFract="0.24964218"
                           y3="4.21263"
                           yFract="0.49912678"
                           z3="4.20165"
                           zFract="0.18909316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.37392"
                           xFract="0.75520379"
                           y3="2.21115"
                           yFract="0.2619846"
                           z3="6.36818"
                           zFract="0.28659676"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.0419"
                           xFract="-0.00496445"
                           y3="4.18634"
                           yFract="0.49601185"
                           z3="6.38954"
                           zFract="0.28755806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01685"
                           xFract="-0.00199645"
                           y3="6.30079"
                           yFract="0.7465391"
                           z3="4.26024"
                           zFract="0.19172997"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23269"
                           xFract="0.50150355"
                           y3="6.29751"
                           yFract="0.74615047"
                           z3="4.2364"
                           zFract="0.19065707"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.13518"
                           xFract="0.25298341"
                           y3="6.2892"
                           yFract="0.74516588"
                           z3="6.40228"
                           zFract="0.28813141"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09047"
                           xFract="0.24768602"
                           y3="0.01178"
                           yFract="0.00139573"
                           z3="8.46866"
                           zFract="0.38112781"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02147"
                           xFract="0.00254384"
                           y3="2.02023"
                           yFract="0.23936374"
                           z3="6.26343"
                           zFract="0.28188254"/>
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                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a20 a48" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a45" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a47" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a76" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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.15">
                  <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="2.11375"
                           xFract="0.25044431"
                           y3="4.20465"
                           yFract="0.49818128"
                           z3="8.47263"
                           zFract="0.38130648"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.28872"
                           xFract="0.745109"
                           y3="6.33879"
                           yFract="0.75104147"
                           z3="6.38156"
                           zFract="0.28719892"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21055"
                           xFract="0.49888033"
                           y3="2.14099"
                           yFract="0.2536718"
                           z3="8.39935"
                           zFract="0.37800855"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10865"
                           xFract="0.24984005"
                           y3="0.00871"
                           yFract="0.00103199"
                           z3="4.24544"
                           zFract="0.19106391"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00419"
                           xFract="0.00049645"
                           y3="6.28118"
                           yFract="0.74421564"
                           z3="8.45384"
                           zFract="0.38046085"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21267"
                           xFract="0.49913152"
                           y3="0.00015"
                           yFract="0.00001777"
                           z3="6.34769"
                           zFract="0.28567462"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00466"
                           xFract="-0.00055213"
                           y3="2.09739"
                           yFract="0.24850592"
                           z3="4.24526"
                           zFract="0.19105581"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23349"
                           xFract="0.50159834"
                           y3="2.10965"
                           yFract="0.24995853"
                           z3="4.22821"
                           zFract="0.19028848"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32773"
                           xFract="0.74973104"
                           y3="-0.00259"
                           yFract="-0.00030687"
                           z3="4.2512"
                           zFract="0.19132313"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09653"
                           xFract="0.24840403"
                           y3="2.12599"
                           yFract="0.25189455"
                           z3="6.36996"
                           zFract="0.28667687"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32618"
                           xFract="0.74954739"
                           y3="0.01806"
                           yFract="0.00213981"
                           z3="8.37692"
                           zFract="0.3769991"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01456"
                           xFract="0.00172512"
                           y3="0.0183"
                           yFract="0.00216825"
                           z3="6.37391"
                           zFract="0.28685464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00927"
                           xFract="-0.00109834"
                           y3="2.16501"
                           yFract="0.25651777"
                           z3="8.60809"
                           zFract="0.38740279"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22957"
                           xFract="0.50113389"
                           y3="6.2767"
                           yFract="0.74368483"
                           z3="8.60492"
                           zFract="0.38726013"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3438"
                           xFract="0.75163507"
                           y3="4.19999"
                           yFract="0.49762915"
                           z3="8.57484"
                           zFract="0.38590639"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.23578"
                           xFract="0.50186967"
                           y3="4.23903"
                           yFract="0.50225474"
                           z3="6.37516"
                           zFract="0.28691089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32467"
                           xFract="0.74936848"
                           y3="4.21228"
                           yFract="0.49908531"
                           z3="4.18148"
                           zFract="0.18818542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11219"
                           xFract="0.25025948"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="4.19157"
                           zFract="0.18863951"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.37216"
                           xFract="0.75499526"
                           y3="2.22066"
                           yFract="0.26311137"
                           z3="6.37741"
                           zFract="0.28701215"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.04364"
                           xFract="-0.00517062"
                           y3="4.18121"
                           yFract="0.49540403"
                           z3="6.39815"
                           zFract="0.28794554"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01585"
                           xFract="-0.00187796"
                           y3="6.30306"
                           yFract="0.74680806"
                           z3="4.26075"
                           zFract="0.19175293"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22897"
                           xFract="0.5010628"
                           y3="6.30201"
                           yFract="0.74668365"
                           z3="4.23704"
                           zFract="0.19068587"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12831"
                           xFract="0.25216943"
                           y3="6.28099"
                           yFract="0.74419313"
                           z3="6.4047"
                           zFract="0.28824032"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10158"
                           xFract="0.24900237"
                           y3="0.01066"
                           yFract="0.00126303"
                           z3="8.47156"
                           zFract="0.38125833"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00974"
                           xFract="0.00115403"
                           y3="2.01599"
                           yFract="0.23886137"
                           z3="6.28195"
                           zFract="0.28271602"/>
                     <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="2.23775"
                           xFract="0.26513626"
                           y3="0.03214"
                           yFract="0.00380806"
                           z3="6.3212"
                           zFract="0.28448245"/>
                     <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="0.04421"
                           xFract="0.00523815"
                           y3="0.01332"
                           yFract="0.0015782"
                           z3="4.2562"
                           zFract="0.19154815"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01578"
                           xFract="0.00186967"
                           y3="-0.03663"
                           yFract="-0.00434005"
                           z3="8.49711"
                           zFract="0.38240819"/>
                     <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="2.12588"
                           xFract="0.25188152"
                           y3="1.96106"
                           yFract="0.23235308"
                           z3="4.26352"
                           zFract="0.19187759"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14606"
                           xFract="0.25427251"
                           y3="2.22603"
                           yFract="0.26374763"
                           z3="8.43912"
                           zFract="0.37979838"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50375"
                           y3="1.9416"
                           yFract="0.23004739"
                           z3="6.35202"
                           zFract="0.28586949"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73531991"
                           y3="-0.12187"
                           yFract="-0.01443957"
                           z3="6.3480"
                           zFract="0.28568857"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49497867"
                           y3="0.04565"
                           yFract="0.00540877"
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                           zFract="0.18989649"/>
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                           xFract="0.49633294"
                           y3="0.01089"
                           yFract="0.00129028"
                           z3="8.4631"
                           zFract="0.38087759"/>
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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="0.74970735"
                           y3="2.05222"
                           yFract="0.24315403"
                           z3="4.20045"
                           zFract="0.18903915"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.29213"
                           xFract="0.74551303"
                           y3="2.18014"
                           yFract="0.25831043"
                           z3="8.47763"
                           zFract="0.3815315"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.0393"
                           xFract="-0.0046564"
                           y3="6.41865"
                           yFract="0.76050355"
                           z3="6.40951"
                           zFract="0.2884568"/>
                     <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="2.19464"
                           xFract="0.26002844"
                           y3="4.18892"
                           yFract="0.49631754"
                           z3="6.20095"
                           zFract="0.27907066"/>
                     <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="0.09192"
                           xFract="0.010891"
                           y3="4.18445"
                           yFract="0.49578791"
                           z3="4.2273"
                           zFract="0.19024752"/>
                     <atom elementType="O"
                           id="a67"
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                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" 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.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>
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                  <atomArray>
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                           x3="2.11854"
                           xFract="0.25101185"
                           y3="4.2085"
                           yFract="0.49863744"
                           z3="8.4821"
                           zFract="0.38173267"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.28907"
                           xFract="0.74515047"
                           y3="6.34164"
                           yFract="0.75137915"
                           z3="6.3806"
                           zFract="0.28715572"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20936"
                           xFract="0.49873934"
                           y3="2.1403"
                           yFract="0.25359005"
                           z3="8.40935"
                           zFract="0.3784586"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11345"
                           xFract="0.25040877"
                           y3="0.01591"
                           yFract="0.00188507"
                           z3="4.24845"
                           zFract="0.19119937"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00758"
                           xFract="0.0008981"
                           y3="6.28481"
                           yFract="0.74464573"
                           z3="8.46045"
                           zFract="0.38075833"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="-0.0032"
                           yFract="-0.00037915"
                           z3="6.35624"
                           zFract="0.28605941"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00482"
                           xFract="-0.00057109"
                           y3="2.09744"
                           yFract="0.24851185"
                           z3="4.24666"
                           zFract="0.19111881"/>
                     <atom elementType="Mg"
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                           x3="4.2339"
                           xFract="0.50164692"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="4.2323"
                           zFract="0.19047255"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32469"
                           xFract="0.74937085"
                           y3="-0.00235"
                           yFract="-0.00027844"
                           z3="4.25508"
                           zFract="0.19149775"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09557"
                           xFract="0.24829028"
                           y3="2.12588"
                           yFract="0.25188152"
                           z3="6.37024"
                           zFract="0.28668947"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31908"
                           xFract="0.74870616"
                           y3="0.02128"
                           yFract="0.00252133"
                           z3="8.38552"
                           zFract="0.37738614"/>
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="0.01045"
                           xFract="0.00123815"
                           y3="0.01552"
                           yFract="0.00183886"
                           z3="6.3807"
                           zFract="0.28716022"/>
                     <atom elementType="Cu"
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                           xFract="-0.00115166"
                           y3="2.15758"
                           yFract="0.25563744"
                           z3="8.61072"
                           zFract="0.38752115"/>
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                           x3="4.22914"
                           xFract="0.50108294"
                           y3="6.28214"
                           yFract="0.74432938"
                           z3="8.60758"
                           zFract="0.38737984"/>
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                           id="a24"
                           x3="6.34148"
                           xFract="0.75136019"
                           y3="4.20066"
                           yFract="0.49770853"
                           z3="8.56734"
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                           xFract="0.5011564"
                           y3="4.23814"
                           yFract="0.50214929"
                           z3="6.38011"
                           zFract="0.28713366"/>
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                           x3="6.31905"
                           xFract="0.74870261"
                           y3="4.21453"
                           yFract="0.4993519"
                           z3="4.1848"
                           zFract="0.18833483"/>
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                           id="a27"
                           x3="2.1138"
                           xFract="0.25045024"
                           y3="4.20389"
                           yFract="0.49809123"
                           z3="4.18168"
                           zFract="0.18819442"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.37262"
                           xFract="0.75504976"
                           y3="2.21921"
                           yFract="0.26293957"
                           z3="6.38185"
                           zFract="0.28721197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.04078"
                           xFract="-0.00483175"
                           y3="4.17621"
                           yFract="0.49481161"
                           z3="6.39933"
                           zFract="0.28799865"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01422"
                           xFract="-0.00168483"
                           y3="6.30358"
                           yFract="0.74686967"
                           z3="4.26341"
                           zFract="0.19187264"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50075711"
                           y3="6.30664"
                           yFract="0.74723223"
                           z3="4.23698"
                           zFract="0.19068317"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a16 a78" order="S"/>
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                     <bond atomRefs2="a16 a58" order="S"/>
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                     <bond atomRefs2="a17 a65" order="S"/>
                     <bond atomRefs2="a17 a61" order="S"/>
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                     <bond atomRefs2="a18 a50" order="S"/>
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                     <bond atomRefs2="a18 a64" order="S"/>
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                     <bond atomRefs2="a19 a60" order="S"/>
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                     <bond atomRefs2="a20 a48" order="S"/>
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                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a47" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11484"
                           xFract="0.25057346"
                           y3="4.20758"
                           yFract="0.49852844"
                           z3="8.48896"
                           zFract="0.3820414"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.28682"
                           xFract="0.74488389"
                           y3="6.3385"
                           yFract="0.75100711"
                           z3="6.37774"
                           zFract="0.287027"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20614"
                           xFract="0.49835782"
                           y3="2.14452"
                           yFract="0.25409005"
                           z3="8.42096"
                           zFract="0.3789811"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11319"
                           xFract="0.25037796"
                           y3="0.00539"
                           yFract="0.00063863"
                           z3="4.24953"
                           zFract="0.19124797"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01033"
                           xFract="0.00122393"
                           y3="6.28519"
                           yFract="0.74469076"
                           z3="8.46271"
                           zFract="0.38086004"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21615"
                           xFract="0.49954384"
                           y3="-0.00873"
                           yFract="-0.00103436"
                           z3="6.35972"
                           zFract="0.28621602"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00785"
                           xFract="-0.00093009"
                           y3="2.09876"
                           yFract="0.24866825"
                           z3="4.24876"
                           zFract="0.19121332"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23651"
                           xFract="0.50195616"
                           y3="2.10959"
                           yFract="0.24995142"
                           z3="4.23326"
                           zFract="0.19051575"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32331"
                           xFract="0.74920735"
                           y3="-0.0022"
                           yFract="-0.00026066"
                           z3="4.25597"
                           zFract="0.1915378"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09149"
                           xFract="0.24780687"
                           y3="2.1275"
                           yFract="0.25207346"
                           z3="6.3710"
                           zFract="0.28672367"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31723"
                           xFract="0.74848697"
                           y3="0.02217"
                           yFract="0.00262678"
                           z3="8.39333"
                           zFract="0.37773762"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00965"
                           xFract="0.00114336"
                           y3="0.01553"
                           yFract="0.00184005"
                           z3="6.38617"
                           zFract="0.28740639"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="2.1544"
                           yFract="0.25526066"
                           z3="8.61249"
                           zFract="0.38760081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22945"
                           xFract="0.50111967"
                           y3="6.2830"
                           yFract="0.74443128"
                           z3="8.61194"
                           zFract="0.38757606"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3397"
                           xFract="0.75114929"
                           y3="4.20347"
                           yFract="0.49804147"
                           z3="8.56157"
                           zFract="0.38530918"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22605"
                           xFract="0.50071682"
                           y3="4.23976"
                           yFract="0.50234123"
                           z3="6.38339"
                           zFract="0.28728128"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31617"
                           xFract="0.74836137"
                           y3="4.21396"
                           yFract="0.49928436"
                           z3="4.18845"
                           zFract="0.1884991"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1120"
                           xFract="0.25023697"
                           y3="4.2021"
                           yFract="0.49787915"
                           z3="4.16552"
                           zFract="0.18746715"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.37159"
                           xFract="0.75492773"
                           y3="2.21136"
                           yFract="0.26200948"
                           z3="6.38274"
                           zFract="0.28725203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.03473"
                           xFract="-0.00411493"
                           y3="4.17661"
                           yFract="0.494859"
                           z3="6.39686"
                           zFract="0.28788749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01114"
                           xFract="-0.00131991"
                           y3="6.30443"
                           yFract="0.74697038"
                           z3="4.26554"
                           zFract="0.1919685"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22255"
                           xFract="0.50030213"
                           y3="6.3086"
                           yFract="0.74746445"
                           z3="4.23662"
                           zFract="0.19066697"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12296"
                           xFract="0.25153555"
                           y3="6.27955"
                           yFract="0.74402251"
                           z3="6.40597"
                           zFract="0.28829748"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10957"
                           xFract="0.24994905"
                           y3="0.00482"
                           yFract="0.00057109"
                           z3="8.48741"
                           zFract="0.38197165"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00915"
                           xFract="-0.00108412"
                           y3="2.03937"
                           yFract="0.24163152"
                           z3="6.27171"
                           zFract="0.28225518"/>
                     <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="2.25648"
                           xFract="0.26735545"
                           y3="0.02922"
                           yFract="0.00346209"
                           z3="6.32706"
                           zFract="0.28474617"/>
                     <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="0.03752"
                           xFract="0.0044455"
                           y3="0.02441"
                           yFract="0.00289218"
                           z3="4.26008"
                           zFract="0.19172277"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02439"
                           xFract="0.00288981"
                           y3="-0.03652"
                           yFract="-0.00432701"
                           z3="8.51773"
                           zFract="0.38333618"/>
                     <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="2.11765"
                           xFract="0.2509064"
                           y3="1.95157"
                           yFract="0.23122867"
                           z3="4.26072"
                           zFract="0.19175158"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15307"
                           xFract="0.25510308"
                           y3="2.22827"
                           yFract="0.26401303"
                           z3="8.43531"
                           zFract="0.37962691"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.26279"
                           xFract="0.50506991"
                           y3="1.93941"
                           yFract="0.22978791"
                           z3="6.35757"
                           zFract="0.28611926"/>
                     <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="6.19117"
                           xFract="0.73355095"
                           y3="-0.13345"
                           yFract="-0.01581161"
                           z3="6.36422"
                           zFract="0.28641854"/>
                     <atom elementType="O"
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                           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="4.18436"
                           xFract="0.49577725"
                           y3="0.04432"
                           yFract="0.00525118"
                           z3="4.20861"
                           zFract="0.18940639"/>
                     <atom elementType="O"
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                           x3="4.18756"
                           xFract="0.4961564"
                           y3="0.02152"
                           yFract="0.00254976"
                           z3="8.53287"
                           zFract="0.38401755"/>
                     <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="6.33217"
                           xFract="0.75025711"
                           y3="2.06021"
                           yFract="0.24410071"
                           z3="4.19742"
                           zFract="0.18890279"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.28665"
                           xFract="0.74486374"
                           y3="2.1895"
                           yFract="0.25941943"
                           z3="8.48852"
                           zFract="0.3820216"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.49852725"
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                           xFract="0.0000"
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                           y3="6.33847"
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                           zFract="0.2870261"/>
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                           xFract="0.49835427"
                           y3="2.14456"
                           yFract="0.25409479"
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                           yFract="0.00062559"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.0022"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.0000"
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                           xFract="0.24780213"
                           y3="2.12752"
                           yFract="0.25207583"
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                           zFract="0.28672367"/>
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                           xFract="0.74848697"
                           y3="0.02218"
                           yFract="0.00262796"
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                           zFract="0.37774032"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.01554"
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                           yFract="0.49787796"
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                           zFract="0.18746085"/>
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                           yFract="0.49486019"
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                     <bond atomRefs2="a23 a80" order="S"/>
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                     <bond atomRefs2="a24 a80" order="S"/>
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                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.11549"
                           xFract="0.25065047"
                           y3="4.20733"
                           yFract="0.49849882"
                           z3="8.49236"
                           zFract="0.38219442"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.28487"
                           xFract="0.74465284"
                           y3="6.3364"
                           yFract="0.75075829"
                           z3="6.37833"
                           zFract="0.28705356"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20533"
                           xFract="0.49826185"
                           y3="2.14738"
                           yFract="0.25442891"
                           z3="8.42702"
                           zFract="0.37925383"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11246"
                           xFract="0.25029147"
                           y3="0.01662"
                           yFract="0.00196919"
                           z3="4.25187"
                           zFract="0.19135329"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01096"
                           xFract="0.00129858"
                           y3="6.28372"
                           yFract="0.74451659"
                           z3="8.46185"
                           zFract="0.38082133"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2164"
                           xFract="0.49957346"
                           y3="-0.00479"
                           yFract="-0.00056754"
                           z3="6.36403"
                           zFract="0.28640999"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.00942"
                           xFract="-0.00111611"
                           y3="2.10058"
                           yFract="0.24888389"
                           z3="4.24642"
                           zFract="0.19110801"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2357"
                           xFract="0.50186019"
                           y3="2.11118"
                           yFract="0.25013981"
                           z3="4.23388"
                           zFract="0.19054365"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32298"
                           xFract="0.74916825"
                           y3="-0.00295"
                           yFract="-0.00034953"
                           z3="4.25682"
                           zFract="0.19157606"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.0892"
                           xFract="0.24753555"
                           y3="2.12792"
                           yFract="0.25212322"
                           z3="6.36907"
                           zFract="0.28663681"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31716"
                           xFract="0.74847867"
                           y3="0.02205"
                           yFract="0.00261256"
                           z3="8.40088"
                           zFract="0.37807741"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01027"
                           xFract="0.00121682"
                           y3="0.01814"
                           yFract="0.00214929"
                           z3="6.38938"
                           zFract="0.28755086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00506"
                           xFract="-0.00059953"
                           y3="2.15349"
                           yFract="0.25515284"
                           z3="8.6139"
                           zFract="0.38766427"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22999"
                           xFract="0.50118365"
                           y3="6.2832"
                           yFract="0.74445498"
                           z3="8.61634"
                           zFract="0.38777408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3392"
                           xFract="0.75109005"
                           y3="4.20484"
                           yFract="0.49820379"
                           z3="8.55806"
                           zFract="0.38515122"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22396"
                           xFract="0.50046919"
                           y3="4.24088"
                           yFract="0.50247393"
                           z3="6.38423"
                           zFract="0.28731908"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31587"
                           xFract="0.74832583"
                           y3="4.21318"
                           yFract="0.49919194"
                           z3="4.1911"
                           zFract="0.18861836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11214"
                           xFract="0.25025355"
                           y3="4.20084"
                           yFract="0.49772986"
                           z3="4.15772"
                           zFract="0.18711611"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36874"
                           xFract="0.75459005"
                           y3="2.20283"
                           yFract="0.26099882"
                           z3="6.38381"
                           zFract="0.28730018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.02946"
                           xFract="-0.00349052"
                           y3="4.17953"
                           yFract="0.49520498"
                           z3="6.39431"
                           zFract="0.28777273"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01121"
                           xFract="-0.0013282"
                           y3="6.3049"
                           yFract="0.74702607"
                           z3="4.2664"
                           zFract="0.1920072"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22153"
                           xFract="0.50018128"
                           y3="6.30857"
                           yFract="0.7474609"
                           z3="4.23604"
                           zFract="0.19064086"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12451"
                           xFract="0.25171919"
                           y3="6.27826"
                           yFract="0.74386967"
                           z3="6.40496"
                           zFract="0.28825203"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11171"
                           xFract="0.25020261"
                           y3="0.00418"
                           yFract="0.00049526"
                           z3="8.49579"
                           zFract="0.38234878"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01161"
                           xFract="-0.00137559"
                           y3="2.04771"
                           yFract="0.24261967"
                           z3="6.26846"
                           zFract="0.28210891"/>
                     <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="2.26376"
                           xFract="0.26821801"
                           y3="0.02804"
                           yFract="0.00332227"
                           z3="6.32844"
                           zFract="0.28480828"/>
                     <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="0.03447"
                           xFract="0.00408412"
                           y3="0.02565"
                           yFract="0.0030391"
                           z3="4.26647"
                           zFract="0.19201035"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02712"
                           xFract="0.00321327"
                           y3="-0.03899"
                           yFract="-0.00461967"
                           z3="8.51767"
                           zFract="0.38333348"/>
                     <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="2.11737"
                           xFract="0.25087322"
                           y3="1.95002"
                           yFract="0.23104502"
                           z3="4.25925"
                           zFract="0.19168542"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15247"
                           xFract="0.25503199"
                           y3="2.22798"
                           yFract="0.26397867"
                           z3="8.43555"
                           zFract="0.37963771"/>
                     <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="4.26416"
                           xFract="0.50523223"
                           y3="1.93697"
                           yFract="0.22949882"
                           z3="6.36062"
                           zFract="0.28625653"/>
                     <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="6.18538"
                           xFract="0.73286493"
                           y3="-0.13542"
                           yFract="-0.01604502"
                           z3="6.37004"
                           zFract="0.28668047"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" 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">-0.002 0.008 0.002 0.011 -0.000 0.005 -0.001 0.007 0.010 0.005 -0.001 0.002 0.001 0.001 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.001 0.017 0.015 0.000 0.004 -0.002 -0.000 0.005 -0.000 0.001 0.001 -0.001 0.003 -0.002 0.006 -0.001 0.003 -0.001 0.006 0.004 0.010 0.000 0.005 0.006 0.004 0.006 0.005 0.002 0.001 0.003 0.009 0.007 0.010 0.003 0.001 0.009 0.008 0.008 0.001 -0.001 0.005 0.013 0.005 -0.001 0.002 -0.000 0.004 -0.002 0.001 0.004 0.009 0.007 0.013 -0.000 0.002 0.001 0.002 0.004 0.006 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.001 0.009 0.004 0.009 -0.002 0.004 -0.002 0.008 0.010 -0.002 -0.000 0.003 0.002 0.002 0.001 -0.003 0.002 -0.001 -0.000 -0.001 -0.000 0.008 0.007 0.000 0.003 -0.001 0.000 0.005 -0.000 0.001 0.003 0.001 0.005 -0.000 0.008 0.000 0.006 0.003 0.006 0.006 0.156 0.028 0.066 0.064 0.048 0.092 0.081 0.010 -0.019 0.012 0.114 0.067 0.094 0.002 0.012 0.115 0.112 0.100 -0.024 -0.069 0.064 0.201 0.058 -0.054 0.010 0.001 0.007 -0.035 -0.003 0.023 0.109 0.069 0.115 -0.116 0.025 0.000 -0.066 0.065 0.030 0.075</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">-0.110 1.488 1.003 1.265 1.438 1.407 0.929 1.471 1.270 0.810 -0.000 0.001 0.001 0.001 -0.000 -0.001 0.001 -0.000 -0.000 -0.000 0.320 -0.189 -0.171 -0.116 -0.322 -0.297 -0.069 -0.393 0.035 -0.432 0.007 0.002 0.009 0.001 0.013 0.006 0.007 0.004 0.006 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">-0.111 1.505 1.008 1.285 1.435 1.416 0.927 1.486 1.290 0.814 -0.001 0.006 0.003 0.003 0.001 -0.005 0.004 -0.002 -0.001 -0.002 0.319 -0.164 -0.148 -0.115 -0.315 -0.299 -0.069 -0.383 0.035 -0.430 0.011 0.002 0.018 -0.001 0.027 0.005 0.016 0.006 0.019 0.020 0.166 0.028 0.070 0.070 0.052 0.098 0.087 0.012 -0.018 0.015 0.123 0.075 0.104 0.005 0.012 0.124 0.120 0.108 -0.023 -0.070 0.068 0.213 0.064 -0.055 0.012 0.001 0.011 -0.037 -0.001 0.027 0.118 0.076 0.128 -0.116 0.027 0.002 -0.064 0.070 0.036 0.081</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.283</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.745</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.404</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.432</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.64167800</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.63806894</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.63987347</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6055</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2748827E-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="2.11406"
                        xFract="0.25048104"
                        y3="4.20908"
                        yFract="0.49870616"
                        z3="8.49422"
                        zFract="0.38227813"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.28353"
                        xFract="0.74449408"
                        y3="6.3353"
                        yFract="0.75062796"
                        z3="6.38075"
                        zFract="0.28716247"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.20685"
                        xFract="0.49844194"
                        y3="2.14819"
                        yFract="0.25452488"
                        z3="8.42842"
                        zFract="0.37931683"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.11361"
                        xFract="0.25042773"
                        y3="0.01334"
                        yFract="0.00158057"
                        z3="4.25368"
                        zFract="0.19143474"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.01023"
                        xFract="0.00121209"
                        y3="6.28184"
                        yFract="0.74429384"
                        z3="8.4593"
                        zFract="0.38070657"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.21532"
                        xFract="0.4994455"
                        y3="-0.00656"
                        yFract="-0.00077725"
                        z3="6.36901"
                        zFract="0.28663411"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="-0.0119"
                        xFract="-0.00140995"
                        y3="2.10257"
                        yFract="0.24911967"
                        z3="4.24214"
                        zFract="0.19091539"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.23486"
                        xFract="0.50176066"
                        y3="2.11167"
                        yFract="0.25019787"
                        z3="4.2342"
                        zFract="0.19055806"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.32254"
                        xFract="0.74911611"
                        y3="-0.00427"
                        yFract="-0.00050592"
                        z3="4.25883"
                        zFract="0.19166652"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.08895"
                        xFract="0.24750592"
                        y3="2.1277"
                        yFract="0.25209716"
                        z3="6.36888"
                        zFract="0.28662826"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.31714"
                        xFract="0.7484763"
                        y3="0.02119"
                        yFract="0.00251066"
                        z3="8.40714"
                        zFract="0.37835914"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.01099"
                        xFract="0.00130213"
                        y3="0.02001"
                        yFract="0.00237085"
                        z3="6.39112"
                        zFract="0.28762916"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.00414"
                        xFract="-0.00049052"
                        y3="2.15328"
                        yFract="0.25512796"
                        z3="8.61522"
                        zFract="0.38772367"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.23069"
                        xFract="0.50126659"
                        y3="6.28505"
                        yFract="0.74467417"
                        z3="8.61981"
                        zFract="0.38793024"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.34014"
                        xFract="0.75120142"
                        y3="4.20413"
                        yFract="0.49811967"
                        z3="8.55581"
                        zFract="0.38504995"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.22372"
                        xFract="0.50044076"
                        y3="4.24121"
                        yFract="0.50251303"
                        z3="6.38347"
                        zFract="0.28728488"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.31717"
                        xFract="0.74847986"
                        y3="4.21278"
                        yFract="0.49914455"
                        z3="4.19221"
                        zFract="0.18866832"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.11315"
                        xFract="0.25037322"
                        y3="4.20165"
                        yFract="0.49782583"
                        z3="4.15945"
                        zFract="0.18719397"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.36643"
                        xFract="0.75431635"
                        y3="2.19576"
                        yFract="0.26016114"
                        z3="6.38557"
                        zFract="0.28737939"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-0.02663"
                        xFract="-0.00315521"
                        y3="4.18263"
                        yFract="0.49557227"
                        z3="6.39367"
                        zFract="0.28774392"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="-0.01193"
                        xFract="-0.00141351"
                        y3="6.30591"
                        yFract="0.74714573"
                        z3="4.26605"
                        zFract="0.19199145"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.22155"
                        xFract="0.50018365"
                        y3="6.31001"
                        yFract="0.74763152"
                        z3="4.23674"
                        zFract="0.19067237"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.12653"
                        xFract="0.25195853"
                        y3="6.27754"
                        yFract="0.74378436"
                        z3="6.40344"
                        zFract="0.28818362"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.11512"
                        xFract="0.25060664"
                        y3="0.00365"
                        yFract="0.00043246"
                        z3="8.50159"
                        zFract="0.38260981"/>
                  <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="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-0.01195"
                        xFract="-0.00141588"
                        y3="2.05346"
                        yFract="0.24330095"
                        z3="6.27023"
                        zFract="0.28218857"/>
                  <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="2.26542"
                        xFract="0.26841469"
                        y3="0.02961"
                        yFract="0.00350829"
                        z3="6.32918"
                        zFract="0.28484158"/>
                  <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="0.03301"
                        xFract="0.00391114"
                        y3="0.02421"
                        yFract="0.00286848"
                        z3="4.27242"
                        zFract="0.19227813"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.02865"
                        xFract="0.00339455"
                        y3="-0.03999"
                        yFract="-0.00473815"
                        z3="8.51452"
                        zFract="0.38319172"/>
                  <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="2.11933"
                        xFract="0.25110545"
                        y3="1.95273"
                        yFract="0.23136611"
                        z3="4.25969"
                        zFract="0.19170522"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.15076"
                        xFract="0.25482938"
                        y3="2.22997"
                        yFract="0.26421445"
                        z3="8.43673"
                        zFract="0.37969082"/>
                  <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="4.26459"
                        xFract="0.50528318"
                        y3="1.93867"
                        yFract="0.22970024"
                        z3="6.3650"
                        zFract="0.28645365"/>
                  <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="6.18598"
                        xFract="0.73293602"
                        y3="-0.13674"
                        yFract="-0.01620142"
                        z3="6.37184"
                        zFract="0.28676148"/>
                  <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="4.18832"
                        xFract="0.49624645"
                        y3="0.04516"
                        yFract="0.00535071"
                        z3="4.2118"
                        zFract="0.18954995"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.18645"
                        xFract="0.49602488"
                        y3="0.02824"
                        yFract="0.00334597"
                        z3="8.55177"
                        zFract="0.38486814"/>
                  <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="6.32728"
                        xFract="0.74967773"
                        y3="2.05864"
                        yFract="0.24391469"
                        z3="4.19566"
                        zFract="0.18882358"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.28653"
                        xFract="0.74484953"
                        y3="2.18635"
                        yFract="0.25904621"
                        z3="8.49206"
                        zFract="0.38218092"/>
                  <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="-0.04909"
                        xFract="-0.00581635"
                        y3="6.39011"
                        yFract="0.75712204"
                        z3="6.40816"
                        zFract="0.28839604"/>
                  <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="2.20566"
                        xFract="0.26133412"
                        y3="4.18714"
                        yFract="0.49610664"
                        z3="6.13658"
                        zFract="0.27617372"/>
                  <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="0.10009"
                        xFract="0.011859"
                        y3="4.18371"
                        yFract="0.49570024"
                        z3="4.20458"
                        zFract="0.18922502"/>
                  <atom elementType="O"
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                        x3="0.21701"
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         </module>
      </module>
   </module>
</module>
