<?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="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        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="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a32"
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                        xFract="0.7500"
                        y3="6.3300"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a62" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
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                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
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                  <bond atomRefs2="a38 a68" order="S"/>
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                  <bond atomRefs2="a38 a65" order="S"/>
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                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a39 a70" order="S"/>
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                  <bond atomRefs2="a39 a50" order="S"/>
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                  <bond atomRefs2="a40 a41" order="S"/>
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                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a65" 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>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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                  <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">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a24 a46" order="S"/>
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                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
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                     <bond atomRefs2="a26 a72" order="S"/>
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                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
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                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.23442"
                           xFract="0.50170853"
                           y3="4.22998"
                           yFract="0.50118246"
                           z3="6.34541"
                           zFract="0.28557201"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00479"
                           xFract="-0.00056754"
                           y3="2.11187"
                           yFract="0.25022156"
                           z3="4.2137"
                           zFract="0.18963546"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22793"
                           xFract="0.50093957"
                           y3="6.32987"
                           yFract="0.7499846"
                           z3="8.43957"
                           zFract="0.37981863"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32942"
                           xFract="0.74993128"
                           y3="4.21917"
                           yFract="0.49990166"
                           z3="4.22909"
                           zFract="0.19032808"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10823"
                           xFract="0.24979028"
                           y3="-0.01067"
                           yFract="-0.00126422"
                           z3="8.42853"
                           zFract="0.37932178"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10964"
                           xFract="0.24995735"
                           y3="2.11115"
                           yFract="0.25013626"
                           z3="6.32771"
                           zFract="0.28477543"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01741"
                           xFract="-0.0020628"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="8.43008"
                           zFract="0.37939154"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21961"
                           xFract="0.49995379"
                           y3="2.11884"
                           yFract="0.25104739"
                           z3="4.22812"
                           zFract="0.19028443"/>
                     <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="-0.01414"
                           xFract="-0.00167536"
                           y3="4.22895"
                           yFract="0.50106043"
                           z3="6.33043"
                           zFract="0.28489784"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23747"
                           xFract="0.50206991"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="8.42043"
                           zFract="0.37895725"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22198"
                           xFract="0.5002346"
                           y3="6.32175"
                           yFract="0.74902251"
                           z3="4.22563"
                           zFract="0.19017237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00725"
                           xFract="-0.000859"
                           y3="6.33079"
                           yFract="0.7500936"
                           z3="8.47866"
                           zFract="0.38157786"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11077"
                           xFract="0.25009123"
                           y3="6.32813"
                           yFract="0.74977844"
                           z3="6.34206"
                           zFract="0.28542124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33077"
                           xFract="0.75009123"
                           y3="4.22274"
                           yFract="0.50032464"
                           z3="8.47487"
                           zFract="0.38140729"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32971"
                           xFract="0.74996564"
                           y3="6.32654"
                           yFract="0.74959005"
                           z3="6.34988"
                           zFract="0.28577318"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33177"
                           xFract="0.75020972"
                           y3="-0.00242"
                           yFract="-0.00028673"
                           z3="8.47816"
                           zFract="0.38155536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33048"
                           xFract="0.75005687"
                           y3="2.11359"
                           yFract="0.25042536"
                           z3="6.33886"
                           zFract="0.28527723"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01108"
                           xFract="-0.0013128"
                           y3="-0.00936"
                           yFract="-0.001109"
                           z3="6.34652"
                           zFract="0.28562196"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23115"
                           xFract="0.50132109"
                           y3="-0.00939"
                           yFract="-0.00111256"
                           z3="6.34986"
                           zFract="0.28577228"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10651"
                           xFract="0.24958649"
                           y3="-0.00227"
                           yFract="-0.00026896"
                           z3="4.20571"
                           zFract="0.18927588"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33321"
                           xFract="0.75038033"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="4.23721"
                           zFract="0.19069352"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00209"
                           xFract="-0.00024763"
                           y3="6.32825"
                           yFract="0.74979265"
                           z3="4.22692"
                           zFract="0.19023042"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11211"
                           xFract="0.25025"
                           y3="4.22222"
                           yFract="0.50026303"
                           z3="4.21652"
                           zFract="0.18976238"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10793"
                           xFract="0.24975474"
                           y3="4.23345"
                           yFract="0.5015936"
                           z3="8.44672"
                           zFract="0.38014041"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.0359"
                           xFract="0.00425355"
                           y3="2.13021"
                           yFract="0.25239455"
                           z3="6.32829"
                           zFract="0.28480153"/>
                     <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="2.11365"
                           xFract="0.25043246"
                           y3="0.03427"
                           yFract="0.00406043"
                           z3="6.34657"
                           zFract="0.28562421"/>
                     <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="-0.00122"
                           xFract="-0.00014455"
                           y3="0.01536"
                           yFract="0.00181991"
                           z3="4.20691"
                           zFract="0.18932988"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0154"
                           xFract="0.00182464"
                           y3="-0.00201"
                           yFract="-0.00023815"
                           z3="8.45546"
                           zFract="0.38053375"/>
                     <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="2.11397"
                           xFract="0.25047038"
                           y3="2.11005"
                           yFract="0.25000592"
                           z3="4.26823"
                           zFract="0.19208956"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11118"
                           xFract="0.25013981"
                           y3="2.09061"
                           yFract="0.24770261"
                           z3="8.42816"
                           zFract="0.37930513"/>
                     <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="4.18298"
                           xFract="0.49561374"
                           y3="2.12662"
                           yFract="0.25196919"
                           z3="6.32377"
                           zFract="0.28459811"/>
                     <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="6.32618"
                           xFract="0.74954739"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="6.28637"
                           zFract="0.28291494"/>
                     <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="4.22029"
                           xFract="0.50003436"
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                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a52" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" 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.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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.24072"
                           xFract="0.50245498"
                           y3="4.23434"
                           yFract="0.50169905"
                           z3="6.35232"
                           zFract="0.28588299"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00689"
                           xFract="-0.00081635"
                           y3="2.11269"
                           yFract="0.25031872"
                           z3="4.21104"
                           zFract="0.18951575"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2314"
                           xFract="0.50135071"
                           y3="6.32981"
                           yFract="0.74997749"
                           z3="8.43956"
                           zFract="0.37981818"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32916"
                           xFract="0.74990047"
                           y3="4.21881"
                           yFract="0.499859"
                           z3="4.23316"
                           zFract="0.19051125"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10745"
                           xFract="0.24969787"
                           y3="-0.01534"
                           yFract="-0.00181754"
                           z3="8.42369"
                           zFract="0.37910396"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10949"
                           xFract="0.24993957"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="6.32689"
                           zFract="0.28473852"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02502"
                           xFract="-0.00296445"
                           y3="2.10448"
                           yFract="0.24934597"
                           z3="8.42592"
                           zFract="0.37920432"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21944"
                           xFract="0.49993365"
                           y3="2.12271"
                           yFract="0.25150592"
                           z3="4.23176"
                           zFract="0.19044824"/>
                     <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="-0.02032"
                           xFract="-0.00240758"
                           y3="4.23287"
                           yFract="0.50152488"
                           z3="6.33079"
                           zFract="0.28491404"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24511"
                           xFract="0.50297512"
                           y3="2.10683"
                           yFract="0.24962441"
                           z3="8.41204"
                           zFract="0.37857966"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22284"
                           xFract="0.50033649"
                           y3="6.31815"
                           yFract="0.74859597"
                           z3="4.22818"
                           zFract="0.19028713"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01043"
                           xFract="-0.00123578"
                           y3="6.33113"
                           yFract="0.75013389"
                           z3="8.49573"
                           zFract="0.38234608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11111"
                           xFract="0.25013152"
                           y3="6.32731"
                           yFract="0.74968128"
                           z3="6.34751"
                           zFract="0.28566652"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3311"
                           xFract="0.75013033"
                           y3="4.22394"
                           yFract="0.50046682"
                           z3="8.49029"
                           zFract="0.38210126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32959"
                           xFract="0.74995142"
                           y3="6.32503"
                           yFract="0.74941114"
                           z3="6.35875"
                           zFract="0.28617237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33254"
                           xFract="0.75030095"
                           y3="-0.00347"
                           yFract="-0.00041114"
                           z3="8.49502"
                           zFract="0.38231413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33069"
                           xFract="0.75008175"
                           y3="2.11516"
                           yFract="0.25061137"
                           z3="6.34292"
                           zFract="0.28545995"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01592"
                           xFract="-0.00188626"
                           y3="-0.01345"
                           yFract="-0.0015936"
                           z3="6.35392"
                           zFract="0.285955"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23602"
                           xFract="0.5018981"
                           y3="-0.0135"
                           yFract="-0.00159953"
                           z3="6.35872"
                           zFract="0.28617102"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10498"
                           xFract="0.24940521"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="4.19956"
                           zFract="0.1889991"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33461"
                           xFract="0.75054621"
                           y3="0.00019"
                           yFract="0.00002251"
                           z3="4.24482"
                           zFract="0.191036"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.0030"
                           xFract="-0.00035545"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="4.23003"
                           zFract="0.19037039"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11303"
                           xFract="0.250359"
                           y3="4.22319"
                           yFract="0.50037796"
                           z3="4.21508"
                           zFract="0.18969757"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10703"
                           xFract="0.2496481"
                           y3="4.23934"
                           yFract="0.50229147"
                           z3="8.44983"
                           zFract="0.38028038"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.05159"
                           xFract="0.00611256"
                           y3="2.13905"
                           yFract="0.25344194"
                           z3="6.32772"
                           zFract="0.28477588"/>
                     <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="2.11524"
                           xFract="0.25062085"
                           y3="0.04926"
                           yFract="0.00583649"
                           z3="6.3540"
                           zFract="0.2859586"/>
                     <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="-0.00176"
                           xFract="-0.00020853"
                           y3="0.02207"
                           yFract="0.00261493"
                           z3="4.20128"
                           zFract="0.18907651"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02214"
                           xFract="0.00262322"
                           y3="-0.00289"
                           yFract="-0.00034242"
                           z3="8.46239"
                           zFract="0.38084563"/>
                     <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="2.1157"
                           xFract="0.25067536"
                           y3="2.11007"
                           yFract="0.25000829"
                           z3="4.2894"
                           zFract="0.1930423"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11169"
                           xFract="0.25020024"
                           y3="2.08214"
                           yFract="0.24669905"
                           z3="8.42316"
                           zFract="0.37908011"/>
                     <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="4.1668"
                           xFract="0.49369668"
                           y3="2.13389"
                           yFract="0.25283057"
                           z3="6.32122"
                           zFract="0.28448335"/>
                     <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="6.32451"
                           xFract="0.74934953"
                           y3="-0.0010"
                           yFract="-0.00011848"
                           z3="6.26748"
                           zFract="0.28206481"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50004976"
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                           yFract="0.00281161"
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                           xFract="0.49726303"
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                           yFract="-0.00209834"
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                           zFract="0.38060846"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74922038"
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                           yFract="0.25168009"
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                           zFract="0.18909136"/>
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                           xFract="0.7498519"
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                           yFract="0.24809123"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00070972"
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                           yFract="0.74741588"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.11103"
                           xFract="0.25012204"
                           y3="4.17097"
                           yFract="0.49419076"
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                           zFract="0.28435869"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           id="a66"
                           x3="-0.01394"
                           xFract="-0.00165166"
                           y3="4.19795"
                           yFract="0.49738744"
                           z3="4.21759"
                           zFract="0.18981053"/>
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                           xFract="0.00318128"
                           y3="4.21636"
                           yFract="0.49956872"
                           z3="8.4453"
                           zFract="0.38007651"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.25358768"
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                           yFract="0.74995735"
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                           zFract="0.18943114"/>
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                           xFract="0.25309479"
                           y3="6.36196"
                           yFract="0.75378673"
                           z3="8.4403"
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="4.2153"
                           xFract="0.49944313"
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                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
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                     <bond atomRefs2="a38 a68" order="S"/>
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                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
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                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.24912"
                           xFract="0.50345024"
                           y3="4.24016"
                           yFract="0.50238863"
                           z3="6.36155"
                           zFract="0.28629838"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00968"
                           xFract="-0.00114692"
                           y3="2.11379"
                           yFract="0.25044905"
                           z3="4.20748"
                           zFract="0.18935554"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23603"
                           xFract="0.50189929"
                           y3="6.32974"
                           yFract="0.74996919"
                           z3="8.43955"
                           zFract="0.37981773"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32882"
                           xFract="0.74986019"
                           y3="4.21833"
                           yFract="0.49980213"
                           z3="4.23858"
                           zFract="0.19075518"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10642"
                           xFract="0.24957583"
                           y3="-0.02155"
                           yFract="-0.00255332"
                           z3="8.41724"
                           zFract="0.37881368"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10928"
                           xFract="0.24991469"
                           y3="2.11233"
                           yFract="0.25027607"
                           z3="6.32579"
                           zFract="0.28468902"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03516"
                           xFract="-0.00416588"
                           y3="2.10224"
                           yFract="0.24908057"
                           z3="8.42037"
                           zFract="0.37895455"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21921"
                           xFract="0.4999064"
                           y3="2.12786"
                           yFract="0.25211611"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <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="-0.02856"
                           xFract="-0.00338389"
                           y3="4.23809"
                           yFract="0.50214336"
                           z3="6.33128"
                           zFract="0.28493609"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25529"
                           xFract="0.50418128"
                           y3="2.10555"
                           yFract="0.24947275"
                           z3="8.40087"
                           zFract="0.37807696"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2240"
                           xFract="0.50047393"
                           y3="6.31334"
                           yFract="0.74802607"
                           z3="4.23157"
                           zFract="0.19043969"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01465"
                           xFract="-0.00173578"
                           y3="6.33159"
                           yFract="0.75018839"
                           z3="8.51849"
                           zFract="0.38337039"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11156"
                           xFract="0.25018483"
                           y3="6.32622"
                           yFract="0.74955213"
                           z3="6.35478"
                           zFract="0.2859937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33155"
                           xFract="0.75018365"
                           y3="4.22554"
                           yFract="0.5006564"
                           z3="8.51085"
                           zFract="0.38302655"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32942"
                           xFract="0.74993128"
                           y3="6.32301"
                           yFract="0.7491718"
                           z3="6.37058"
                           zFract="0.28670477"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33357"
                           xFract="0.75042299"
                           y3="-0.00488"
                           yFract="-0.0005782"
                           z3="8.51749"
                           zFract="0.38332538"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33097"
                           xFract="0.75011493"
                           y3="2.11725"
                           yFract="0.250859"
                           z3="6.34832"
                           zFract="0.28570297"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02238"
                           xFract="-0.00265166"
                           y3="-0.01891"
                           yFract="-0.00224052"
                           z3="6.36379"
                           zFract="0.28639919"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24252"
                           xFract="0.50266825"
                           y3="-0.01897"
                           yFract="-0.00224763"
                           z3="6.37053"
                           zFract="0.28670252"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10295"
                           xFract="0.24916469"
                           y3="-0.00458"
                           yFract="-0.00054265"
                           z3="4.19135"
                           zFract="0.18862961"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33648"
                           xFract="0.75076777"
                           y3="0.00026"
                           yFract="0.00003081"
                           z3="4.25497"
                           zFract="0.1914928"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00422"
                           xFract="-0.0005"
                           y3="6.32647"
                           yFract="0.74958175"
                           z3="4.23419"
                           zFract="0.19055761"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11426"
                           xFract="0.25050474"
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                     <bond atomRefs2="a24 a46" order="S"/>
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                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.25407"
                           xFract="0.50403673"
                           y3="4.24358"
                           yFract="0.50279384"
                           z3="6.36697"
                           zFract="0.2865423"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01132"
                           xFract="-0.00134123"
                           y3="2.11443"
                           yFract="0.25052488"
                           z3="4.20539"
                           zFract="0.18926148"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23875"
                           xFract="0.50222156"
                           y3="6.32969"
                           yFract="0.74996327"
                           z3="8.43954"
                           zFract="0.37981728"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32862"
                           xFract="0.74983649"
                           y3="4.21804"
                           yFract="0.49976777"
                           z3="4.24176"
                           zFract="0.19089829"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10581"
                           xFract="0.24950355"
                           y3="-0.02521"
                           yFract="-0.00298697"
                           z3="8.41345"
                           zFract="0.37864311"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10916"
                           xFract="0.24990047"
                           y3="2.11272"
                           yFract="0.25032227"
                           z3="6.32515"
                           zFract="0.28466022"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.04113"
                           xFract="-0.00487322"
                           y3="2.10092"
                           yFract="0.24892417"
                           z3="8.4171"
                           zFract="0.37880738"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21908"
                           xFract="0.499891"
                           y3="2.13089"
                           yFract="0.25247512"
                           z3="4.23945"
                           zFract="0.19079433"/>
                     <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="-0.0334"
                           xFract="-0.00395735"
                           y3="4.24116"
                           yFract="0.50250711"
                           z3="6.33157"
                           zFract="0.28494914"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26128"
                           xFract="0.504891"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="8.3943"
                           zFract="0.37778128"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22468"
                           xFract="0.5005545"
                           y3="6.31052"
                           yFract="0.74769194"
                           z3="4.23357"
                           zFract="0.1905297"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01714"
                           xFract="-0.00203081"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="8.53188"
                           zFract="0.383973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11182"
                           xFract="0.25021564"
                           y3="6.32558"
                           yFract="0.7494763"
                           z3="6.35905"
                           zFract="0.28618587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33182"
                           xFract="0.75021564"
                           y3="4.22648"
                           yFract="0.50076777"
                           z3="8.52293"
                           zFract="0.38357021"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32932"
                           xFract="0.74991943"
                           y3="6.32182"
                           yFract="0.74903081"
                           z3="6.37753"
                           zFract="0.28701755"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33417"
                           xFract="0.75049408"
                           y3="-0.00571"
                           yFract="-0.00067654"
                           z3="8.53071"
                           zFract="0.38392034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33114"
                           xFract="0.75013507"
                           y3="2.11848"
                           yFract="0.25100474"
                           z3="6.3515"
                           zFract="0.28584608"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02618"
                           xFract="-0.0031019"
                           y3="-0.02212"
                           yFract="-0.00262085"
                           z3="6.36959"
                           zFract="0.28666022"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24634"
                           xFract="0.50312085"
                           y3="-0.02219"
                           yFract="-0.00262915"
                           z3="6.37748"
                           zFract="0.2870153"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10176"
                           xFract="0.2490237"
                           y3="-0.00536"
                           yFract="-0.00063507"
                           z3="4.18652"
                           zFract="0.18841224"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33758"
                           xFract="0.7508981"
                           y3="0.00031"
                           yFract="0.00003673"
                           z3="4.26094"
                           zFract="0.19176148"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00493"
                           xFract="-0.00058412"
                           y3="6.32587"
                           yFract="0.74951066"
                           z3="4.23663"
                           zFract="0.19066742"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11498"
                           xFract="0.25059005"
                           y3="4.22524"
                           yFract="0.50062085"
                           z3="4.21204"
                           zFract="0.18956076"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10511"
                           xFract="0.24942062"
                           y3="4.25179"
                           yFract="0.50376659"
                           z3="8.45641"
                           zFract="0.38057651"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.08481"
                           xFract="0.01004858"
                           y3="2.15776"
                           yFract="0.25565877"
                           z3="6.32652"
                           zFract="0.28472187"/>
                     <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="2.11862"
                           xFract="0.25102133"
                           y3="0.08098"
                           yFract="0.00959479"
                           z3="6.36972"
                           zFract="0.28666607"/>
                     <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="-0.00289"
                           xFract="-0.00034242"
                           y3="0.03628"
                           yFract="0.00429858"
                           z3="4.18936"
                           zFract="0.18854005"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03639"
                           xFract="0.00431161"
                           y3="-0.00475"
                           yFract="-0.0005628"
                           z3="8.47707"
                           zFract="0.3815063"/>
                     <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="2.11938"
                           xFract="0.25111137"
                           y3="2.11011"
                           yFract="0.25001303"
                           z3="4.33423"
                           zFract="0.19505986"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11278"
                           xFract="0.25032938"
                           y3="2.0642"
                           yFract="0.24457346"
                           z3="8.41257"
                           zFract="0.37860351"/>
                     <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="4.13254"
                           xFract="0.48963744"
                           y3="2.14927"
                           yFract="0.25465284"
                           z3="6.31584"
                           zFract="0.28424122"/>
                     <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="6.32097"
                           xFract="0.74893009"
                           y3="-0.00165"
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                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a28 a80" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" 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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.24874"
                           xFract="0.50340521"
                           y3="4.23979"
                           yFract="0.50234479"
                           z3="6.36563"
                           zFract="0.286482"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01286"
                           xFract="-0.0015237"
                           y3="2.12064"
                           yFract="0.25126066"
                           z3="4.21615"
                           zFract="0.18974572"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23171"
                           xFract="0.50138744"
                           y3="6.34221"
                           yFract="0.75144668"
                           z3="8.46192"
                           zFract="0.38082448"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32607"
                           xFract="0.74953436"
                           y3="4.21925"
                           yFract="0.49991114"
                           z3="4.20193"
                           zFract="0.18910576"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1101"
                           xFract="0.25001185"
                           y3="-0.0126"
                           yFract="-0.00149289"
                           z3="8.42816"
                           zFract="0.37930513"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10625"
                           xFract="0.24955569"
                           y3="2.12909"
                           yFract="0.25226185"
                           z3="6.36069"
                           zFract="0.28625968"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02818"
                           xFract="-0.00333886"
                           y3="2.0959"
                           yFract="0.24832938"
                           z3="8.40793"
                           zFract="0.37839469"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22343"
                           xFract="0.5004064"
                           y3="2.13044"
                           yFract="0.2524218"
                           z3="4.24563"
                           zFract="0.19107246"/>
                     <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="-0.03021"
                           xFract="-0.00357938"
                           y3="4.24567"
                           yFract="0.50304147"
                           z3="6.32973"
                           zFract="0.28486634"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24786"
                           xFract="0.50330095"
                           y3="2.10107"
                           yFract="0.24894194"
                           z3="8.3743"
                           zFract="0.37688119"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.23228"
                           xFract="0.50145498"
                           y3="6.30891"
                           yFract="0.74750118"
                           z3="4.24169"
                           zFract="0.19089514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02334"
                           xFract="-0.0027654"
                           y3="6.33554"
                           yFract="0.7506564"
                           z3="8.57092"
                           zFract="0.38572997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11121"
                           xFract="0.25014336"
                           y3="6.31754"
                           yFract="0.7485237"
                           z3="6.35899"
                           zFract="0.28618317"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33493"
                           xFract="0.75058412"
                           y3="4.23409"
                           yFract="0.50166943"
                           z3="8.5574"
                           zFract="0.38512151"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33227"
                           xFract="0.75026896"
                           y3="6.31656"
                           yFract="0.74840758"
                           z3="6.37556"
                           zFract="0.28692889"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33382"
                           xFract="0.75045261"
                           y3="-0.01356"
                           yFract="-0.00160664"
                           z3="8.5787"
                           zFract="0.38608011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33433"
                           xFract="0.75051303"
                           y3="2.12636"
                           yFract="0.25193839"
                           z3="6.34337"
                           zFract="0.2854802"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.03422"
                           xFract="-0.0040545"
                           y3="-0.03649"
                           yFract="-0.00432346"
                           z3="6.39164"
                           zFract="0.28765257"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25467"
                           xFract="0.50410782"
                           y3="-0.03616"
                           yFract="-0.00428436"
                           z3="6.38404"
                           zFract="0.28731053"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10846"
                           xFract="0.24981754"
                           y3="-0.00295"
                           yFract="-0.00034953"
                           z3="4.19669"
                           zFract="0.18886994"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32862"
                           xFract="0.74983649"
                           y3="0.00046"
                           yFract="0.0000545"
                           z3="4.21861"
                           zFract="0.18985644"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01362"
                           xFract="-0.00161374"
                           y3="6.32316"
                           yFract="0.74918957"
                           z3="4.20167"
                           zFract="0.18909406"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12097"
                           xFract="0.25129976"
                           y3="4.2257"
                           yFract="0.50067536"
                           z3="4.22054"
                           zFract="0.18994329"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10109"
                           xFract="0.24894431"
                           y3="4.25292"
                           yFract="0.50390047"
                           z3="8.45656"
                           zFract="0.38058326"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.12169"
                           xFract="0.01441825"
                           y3="2.14925"
                           yFract="0.25465047"
                           z3="6.32819"
                           zFract="0.28479703"/>
                     <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="2.12211"
                           xFract="0.25143483"
                           y3="0.13085"
                           yFract="0.01550355"
                           z3="6.3552"
                           zFract="0.2860126"/>
                     <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="0.00615"
                           xFract="0.00072867"
                           y3="0.04494"
                           yFract="0.00532464"
                           z3="4.19226"
                           zFract="0.18867057"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03791"
                           xFract="0.00449171"
                           y3="-0.02765"
                           yFract="-0.00327607"
                           z3="8.48889"
                           zFract="0.38203825"/>
                     <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="2.11275"
                           xFract="0.25032583"
                           y3="2.10794"
                           yFract="0.24975592"
                           z3="4.37528"
                           zFract="0.19690729"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11791"
                           xFract="0.2509372"
                           y3="2.04691"
                           yFract="0.24252488"
                           z3="8.38193"
                           zFract="0.37722457"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.48518246"
                           y3="2.14605"
                           yFract="0.25427133"
                           z3="6.32822"
                           zFract="0.28479838"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74831161"
                           y3="0.0136"
                           yFract="0.00161137"
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                           zFract="0.28138164"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.74937796"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.0035391"
                           y3="6.29932"
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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="0.25076185"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00267299"
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                           yFract="0.49494787"
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                           zFract="0.18901755"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                     <bond atomRefs2="a30 a59" order="S"/>
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                     <bond atomRefs2="a32 a78" order="S"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
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                     <bond atomRefs2="a34 a43" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.24808"
                           xFract="0.50332701"
                           y3="4.23932"
                           yFract="0.5022891"
                           z3="6.36547"
                           zFract="0.2864748"/>
                     <atom elementType="Ni"
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                           x3="-0.01305"
                           xFract="-0.00154621"
                           y3="2.12141"
                           yFract="0.2513519"
                           z3="4.21748"
                           zFract="0.18980558"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23084"
                           xFract="0.50128436"
                           y3="6.34376"
                           yFract="0.75163033"
                           z3="8.4647"
                           zFract="0.38094959"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32575"
                           xFract="0.74949645"
                           y3="4.2194"
                           yFract="0.49992891"
                           z3="4.19698"
                           zFract="0.18888299"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11063"
                           xFract="0.25007464"
                           y3="-0.01103"
                           yFract="-0.00130687"
                           z3="8.42999"
                           zFract="0.37938749"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="2.13112"
                           yFract="0.25250237"
                           z3="6.36511"
                           zFract="0.2864586"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02658"
                           xFract="-0.00314929"
                           y3="2.09527"
                           yFract="0.24825474"
                           z3="8.40679"
                           zFract="0.37834338"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22397"
                           xFract="0.50047038"
                           y3="2.13039"
                           yFract="0.25241588"
                           z3="4.2464"
                           zFract="0.19110711"/>
                     <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="-0.02981"
                           xFract="-0.00353199"
                           y3="4.24623"
                           yFract="0.50310782"
                           z3="6.32951"
                           zFract="0.28485644"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2462"
                           xFract="0.50310427"
                           y3="2.10061"
                           yFract="0.24888744"
                           z3="8.37181"
                           zFract="0.37676913"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.23322"
                           xFract="0.50156635"
                           y3="6.30871"
                           yFract="0.74747749"
                           z3="4.2427"
                           zFract="0.19094059"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02411"
                           xFract="-0.00285664"
                           y3="6.3360"
                           yFract="0.7507109"
                           z3="8.57578"
                           zFract="0.38594869"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11113"
                           xFract="0.25013389"
                           y3="6.31654"
                           yFract="0.74840521"
                           z3="6.35898"
                           zFract="0.28618272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33532"
                           xFract="0.75063033"
                           y3="4.23504"
                           yFract="0.50178199"
                           z3="8.56169"
                           zFract="0.38531458"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33264"
                           xFract="0.7503128"
                           y3="6.3159"
                           yFract="0.74832938"
                           z3="6.37531"
                           zFract="0.28691764"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33377"
                           xFract="0.75044668"
                           y3="-0.01454"
                           yFract="-0.00172275"
                           z3="8.58467"
                           zFract="0.38634878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33473"
                           xFract="0.75056043"
                           y3="2.12734"
                           yFract="0.2520545"
                           z3="6.34236"
                           zFract="0.28543474"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.03522"
                           xFract="-0.00417299"
                           y3="-0.03827"
                           yFract="-0.00453436"
                           z3="6.39438"
                           zFract="0.28777588"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25571"
                           xFract="0.50423104"
                           y3="-0.0379"
                           yFract="-0.00449052"
                           z3="6.38486"
                           zFract="0.28734743"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1093"
                           xFract="0.24991706"
                           y3="-0.00265"
                           yFract="-0.00031398"
                           z3="4.19796"
                           zFract="0.18892709"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3275"
                           xFract="0.74970379"
                           y3="0.00048"
                           yFract="0.00005687"
                           z3="4.21334"
                           zFract="0.18961926"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.0147"
                           xFract="-0.00174171"
                           y3="6.32282"
                           yFract="0.74914929"
                           z3="4.19733"
                           zFract="0.18889874"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12171"
                           xFract="0.25138744"
                           y3="4.22576"
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                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
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                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
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                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" 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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.24695"
                           xFract="0.50319313"
                           y3="4.23627"
                           yFract="0.50192773"
                           z3="6.36631"
                           zFract="0.2865126"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00448"
                           xFract="-0.00053081"
                           y3="2.11634"
                           yFract="0.25075118"
                           z3="4.22917"
                           zFract="0.19033168"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22377"
                           xFract="0.50044668"
                           y3="6.3476"
                           yFract="0.75208531"
                           z3="8.48218"
                           zFract="0.38173627"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32318"
                           xFract="0.74919194"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="4.19049"
                           zFract="0.18859091"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11546"
                           xFract="0.25064692"
                           y3="-0.01709"
                           yFract="-0.00202488"
                           z3="8.43118"
                           zFract="0.37944104"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10917"
                           xFract="0.24990166"
                           y3="2.10695"
                           yFract="0.24963863"
                           z3="6.34906"
                           zFract="0.28573627"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02587"
                           xFract="-0.00306517"
                           y3="2.09017"
                           yFract="0.24765047"
                           z3="8.40324"
                           zFract="0.37818362"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21716"
                           xFract="0.49966351"
                           y3="2.12669"
                           yFract="0.25197749"
                           z3="4.25475"
                           zFract="0.1914829"/>
                     <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="-0.0316"
                           xFract="-0.00374408"
                           y3="4.25127"
                           yFract="0.50370498"
                           z3="6.3253"
                           zFract="0.28466697"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24599"
                           xFract="0.50307938"
                           y3="2.0988"
                           yFract="0.24867299"
                           z3="8.36943"
                           zFract="0.37666202"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.23079"
                           xFract="0.50127844"
                           y3="6.31091"
                           yFract="0.74773815"
                           z3="4.24949"
                           zFract="0.19124617"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02722"
                           xFract="-0.00322512"
                           y3="6.33748"
                           yFract="0.75088626"
                           z3="8.59692"
                           zFract="0.38690009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1094"
                           xFract="0.24992891"
                           y3="6.31936"
                           yFract="0.74873934"
                           z3="6.35658"
                           zFract="0.28607471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33505"
                           xFract="0.75059834"
                           y3="4.2386"
                           yFract="0.50220379"
                           z3="8.58101"
                           zFract="0.38618407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33536"
                           xFract="0.75063507"
                           y3="6.31423"
                           yFract="0.74813152"
                           z3="6.37816"
                           zFract="0.2870459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33151"
                           xFract="0.75017891"
                           y3="-0.01864"
                           yFract="-0.00220853"
                           z3="8.61581"
                           zFract="0.38775023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33611"
                           xFract="0.75072393"
                           y3="2.12593"
                           yFract="0.25188744"
                           z3="6.33914"
                           zFract="0.28528983"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.03958"
                           xFract="-0.00468957"
                           y3="-0.05465"
                           yFract="-0.00647512"
                           z3="6.40066"
                           zFract="0.28805851"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25754"
                           xFract="0.50444787"
                           y3="-0.04758"
                           yFract="-0.00563744"
                           z3="6.38367"
                           zFract="0.28729388"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11147"
                           xFract="0.25017417"
                           y3="0.00397"
                           yFract="0.00047038"
                           z3="4.21508"
                           zFract="0.18969757"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32455"
                           xFract="0.74935427"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="4.21886"
                           zFract="0.18986769"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01787"
                           xFract="-0.0021173"
                           y3="6.32684"
                           yFract="0.74962559"
                           z3="4.19469"
                           zFract="0.18877993"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1263"
                           xFract="0.25193128"
                           y3="4.2221"
                           yFract="0.50024882"
                           z3="4.22256"
                           zFract="0.1900342"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10229"
                           xFract="0.24908649"
                           y3="4.26506"
                           yFract="0.50533886"
                           z3="8.45694"
                           zFract="0.38060036"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.1357"
                           xFract="0.0160782"
                           y3="2.14405"
                           yFract="0.25403436"
                           z3="6.34264"
                           zFract="0.28544734"/>
                     <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="2.12488"
                           xFract="0.25176303"
                           y3="0.16834"
                           yFract="0.0199455"
                           z3="6.35777"
                           zFract="0.28612826"/>
                     <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="0.00103"
                           xFract="0.00012204"
                           y3="0.04271"
                           yFract="0.00506043"
                           z3="4.19772"
                           zFract="0.18891629"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03866"
                           xFract="0.00458057"
                           y3="-0.04068"
                           yFract="-0.00481991"
                           z3="8.50618"
                           zFract="0.38281638"/>
                     <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="2.1056"
                           xFract="0.24947867"
                           y3="2.11654"
                           yFract="0.25077488"
                           z3="4.4001"
                           zFract="0.1980243"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11614"
                           xFract="0.25072749"
                           y3="2.05085"
                           yFract="0.24299171"
                           z3="8.37958"
                           zFract="0.37711881"/>
                     <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="4.07959"
                           xFract="0.48336374"
                           y3="2.14188"
                           yFract="0.25377725"
                           z3="6.3393"
                           zFract="0.28529703"/>
                     <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="6.31551"
                           xFract="0.74828318"
                           y3="0.03393"
                           yFract="0.00402014"
                           z3="6.24984"
                           zFract="0.28127093"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a28 a72" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" 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="4.24683"
                           xFract="0.50317891"
                           y3="4.23499"
                           yFract="0.50177607"
                           z3="6.37517"
                           zFract="0.28691134"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00206"
                           xFract="-0.00024408"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="4.23752"
                           zFract="0.19070747"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22377"
                           xFract="0.50044668"
                           y3="6.34585"
                           yFract="0.75187796"
                           z3="8.49496"
                           zFract="0.38231143"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3220"
                           xFract="0.74905213"
                           y3="4.21559"
                           yFract="0.49947749"
                           z3="4.20169"
                           zFract="0.18909496"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11726"
                           xFract="0.25086019"
                           y3="-0.02148"
                           yFract="-0.00254502"
                           z3="8.43188"
                           zFract="0.37947255"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10559"
                           xFract="0.24947749"
                           y3="2.12593"
                           yFract="0.25188744"
                           z3="6.36773"
                           zFract="0.28657651"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02572"
                           xFract="-0.00304739"
                           y3="2.0870"
                           yFract="0.24727488"
                           z3="8.40547"
                           zFract="0.37828398"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21352"
                           xFract="0.49923223"
                           y3="2.12444"
                           yFract="0.2517109"
                           z3="4.2612"
                           zFract="0.19177318"/>
                     <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="-0.03186"
                           xFract="-0.00377488"
                           y3="4.25323"
                           yFract="0.5039372"
                           z3="6.32555"
                           zFract="0.28467822"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24806"
                           xFract="0.50332464"
                           y3="2.09914"
                           yFract="0.24871327"
                           z3="8.37842"
                           zFract="0.37706661"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22748"
                           xFract="0.50088626"
                           y3="6.31233"
                           yFract="0.7479064"
                           z3="4.25438"
                           zFract="0.19146625"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03142"
                           xFract="-0.00372275"
                           y3="6.33571"
                           yFract="0.75067654"
                           z3="8.61314"
                           zFract="0.38763006"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10955"
                           xFract="0.24994668"
                           y3="6.32211"
                           yFract="0.74906517"
                           z3="6.3562"
                           zFract="0.28605761"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3345"
                           xFract="0.75053318"
                           y3="4.24103"
                           yFract="0.50249171"
                           z3="8.59574"
                           zFract="0.38684698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33537"
                           xFract="0.75063626"
                           y3="6.31334"
                           yFract="0.74802607"
                           z3="6.39016"
                           zFract="0.28758596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32891"
                           xFract="0.74987085"
                           y3="-0.02148"
                           yFract="-0.00254502"
                           z3="8.63847"
                           zFract="0.38877003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33793"
                           xFract="0.75093957"
                           y3="2.12129"
                           yFract="0.25133768"
                           z3="6.33975"
                           zFract="0.28531728"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.04653"
                           xFract="-0.00551303"
                           y3="-0.06878"
                           yFract="-0.00814929"
                           z3="6.40835"
                           zFract="0.28840459"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26339"
                           xFract="0.505141"
                           y3="-0.05661"
                           yFract="-0.00670735"
                           z3="6.38751"
                           zFract="0.2874667"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10927"
                           xFract="0.24991351"
                           y3="0.00349"
                           yFract="0.00041351"
                           z3="4.22235"
                           zFract="0.19002475"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32528"
                           xFract="0.74944076"
                           y3="0.00115"
                           yFract="0.00013626"
                           z3="4.23558"
                           zFract="0.19062016"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01802"
                           xFract="-0.00213507"
                           y3="6.33224"
                           yFract="0.7502654"
                           z3="4.20034"
                           zFract="0.1890342"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12684"
                           xFract="0.25199526"
                           y3="4.22355"
                           yFract="0.50042062"
                           z3="4.22608"
                           zFract="0.19019262"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10252"
                           xFract="0.24911374"
                           y3="4.27492"
                           yFract="0.50650711"
                           z3="8.45641"
                           zFract="0.38057651"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.13485"
                           xFract="0.01597749"
                           y3="2.13702"
                           yFract="0.25320142"
                           z3="6.35105"
                           zFract="0.28582583"/>
                     <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="2.12526"
                           xFract="0.25180806"
                           y3="0.17132"
                           yFract="0.02029858"
                           z3="6.36653"
                           zFract="0.2865225"/>
                     <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="-0.0023"
                           xFract="-0.00027251"
                           y3="0.03792"
                           yFract="0.00449289"
                           z3="4.20427"
                           zFract="0.18921107"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03856"
                           xFract="0.00456872"
                           y3="-0.04811"
                           yFract="-0.00570024"
                           z3="8.52187"
                           zFract="0.3835225"/>
                     <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="2.10344"
                           xFract="0.24922275"
                           y3="2.11761"
                           yFract="0.25090166"
                           z3="4.39514"
                           zFract="0.19780108"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11298"
                           xFract="0.25035308"
                           y3="2.05776"
                           yFract="0.24381043"
                           z3="8.3858"
                           zFract="0.37739874"/>
                     <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="4.08287"
                           xFract="0.48375237"
                           y3="2.13583"
                           yFract="0.25306043"
                           z3="6.33822"
                           zFract="0.28524842"/>
                     <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="0.74849289"
                           y3="0.05058"
                           yFract="0.00599289"
                           z3="6.24317"
                           zFract="0.28097075"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49962322"
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                           zFract="0.18802385"/>
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                           yFract="0.2500"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.00859953"
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                           yFract="0.74712796"
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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="0.250359"
                           y3="4.06509"
                           yFract="0.48164573"
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                           zFract="0.2854838"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00141706"
                           y3="4.1922"
                           yFract="0.49670616"
                           z3="4.19506"
                           zFract="0.18879658"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                           yFract="0.49488033"
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                     <bond atomRefs2="a30 a59" order="S"/>
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                     <bond atomRefs2="a31 a47" order="S"/>
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                     <bond atomRefs2="a31 a44" order="S"/>
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                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24974"
                           xFract="0.5035237"
                           y3="4.23401"
                           yFract="0.50165995"
                           z3="6.38322"
                           zFract="0.28727363"/>
                     <atom elementType="Ni"
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                           x3="-0.0035"
                           xFract="-0.00041469"
                           y3="2.11341"
                           yFract="0.25040403"
                           z3="4.23958"
                           zFract="0.19080018"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22535"
                           xFract="0.50063389"
                           y3="6.34547"
                           yFract="0.75183294"
                           z3="8.50013"
                           zFract="0.3825441"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32177"
                           xFract="0.74902488"
                           y3="4.21494"
                           yFract="0.49940047"
                           z3="4.20873"
                           zFract="0.18941179"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11665"
                           xFract="0.25078791"
                           y3="-0.01959"
                           yFract="-0.00232109"
                           z3="8.43366"
                           zFract="0.37955266"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10601"
                           xFract="0.24952725"
                           y3="2.11718"
                           yFract="0.25085071"
                           z3="6.37384"
                           zFract="0.28685149"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02609"
                           xFract="-0.00309123"
                           y3="2.08583"
                           yFract="0.24713626"
                           z3="8.41173"
                           zFract="0.37856571"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21251"
                           xFract="0.49911256"
                           y3="2.12301"
                           yFract="0.25154147"
                           z3="4.26322"
                           zFract="0.19186409"/>
                     <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="-0.03275"
                           xFract="-0.00388033"
                           y3="4.25269"
                           yFract="0.50387322"
                           z3="6.33021"
                           zFract="0.28488794"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24974"
                           xFract="0.5035237"
                           y3="2.09957"
                           yFract="0.24876422"
                           z3="8.38462"
                           zFract="0.37734563"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.22918"
                           xFract="0.50108768"
                           y3="6.31189"
                           yFract="0.74785427"
                           z3="4.25557"
                           zFract="0.1915198"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03513"
                           xFract="-0.00416232"
                           y3="6.3339"
                           yFract="0.75046209"
                           z3="8.62225"
                           zFract="0.38804005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1115"
                           xFract="0.25017773"
                           y3="6.32445"
                           yFract="0.74934242"
                           z3="6.35869"
                           zFract="0.28616967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33515"
                           xFract="0.75061019"
                           y3="4.24173"
                           yFract="0.50257464"
                           z3="8.60336"
                           zFract="0.38718992"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33374"
                           xFract="0.75044313"
                           y3="6.31164"
                           yFract="0.74782464"
                           z3="6.40249"
                           zFract="0.28814086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32775"
                           xFract="0.74973341"
                           y3="-0.02175"
                           yFract="-0.00257701"
                           z3="8.64864"
                           zFract="0.38922772"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33869"
                           xFract="0.75102962"
                           y3="2.11957"
                           yFract="0.25113389"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.04708"
                           xFract="-0.0055782"
                           y3="-0.07327"
                           yFract="-0.00868128"
                           z3="6.41834"
                           zFract="0.28885419"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2650"
                           xFract="0.50533175"
                           y3="-0.05806"
                           yFract="-0.00687915"
                           z3="6.39559"
                           zFract="0.28783033"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10642"
                           xFract="0.24957583"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="4.22497"
                           zFract="0.19014266"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32625"
                           xFract="0.74955569"
                           y3="0.00015"
                           yFract="0.00001777"
                           z3="4.23673"
                           zFract="0.19067192"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01849"
                           xFract="-0.00219076"
                           y3="6.33427"
                           yFract="0.75050592"
                           z3="4.20111"
                           zFract="0.18906886"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1247"
                           xFract="0.25174171"
                           y3="4.22593"
                           yFract="0.50070261"
                           z3="4.22947"
                           zFract="0.19034518"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a24 a46" order="S"/>
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                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" 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="4.25203"
                           xFract="0.50379502"
                           y3="4.23075"
                           yFract="0.5012737"
                           z3="6.3952"
                           zFract="0.28781278"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00554"
                           xFract="-0.0006564"
                           y3="2.11386"
                           yFract="0.25045735"
                           z3="4.2418"
                           zFract="0.19090009"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22251"
                           xFract="0.50029739"
                           y3="6.34689"
                           yFract="0.75200118"
                           z3="8.50895"
                           zFract="0.38294104"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32189"
                           xFract="0.7490391"
                           y3="4.21608"
                           yFract="0.49953555"
                           z3="4.21528"
                           zFract="0.18970657"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11586"
                           xFract="0.25069431"
                           y3="-0.01745"
                           yFract="-0.00206754"
                           z3="8.44507"
                           zFract="0.38006616"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10598"
                           xFract="0.2495237"
                           y3="2.12072"
                           yFract="0.25127014"
                           z3="6.37615"
                           zFract="0.28695545"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02636"
                           xFract="-0.00312322"
                           y3="2.08512"
                           yFract="0.24705213"
                           z3="8.42418"
                           zFract="0.37912601"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21113"
                           xFract="0.49894905"
                           y3="2.12138"
                           yFract="0.25134834"
                           z3="4.26672"
                           zFract="0.1920216"/>
                     <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="-0.03234"
                           xFract="-0.00383175"
                           y3="4.25024"
                           yFract="0.50358294"
                           z3="6.34107"
                           zFract="0.28537669"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25132"
                           xFract="0.5037109"
                           y3="2.10188"
                           yFract="0.24903791"
                           z3="8.39504"
                           zFract="0.37781458"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.23265"
                           xFract="0.50149882"
                           y3="6.30976"
                           yFract="0.7476019"
                           z3="4.25728"
                           zFract="0.19159676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04172"
                           xFract="-0.00494313"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="8.63717"
                           zFract="0.38871152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11399"
                           xFract="0.25047275"
                           y3="6.32523"
                           yFract="0.74943483"
                           z3="6.36445"
                           zFract="0.28642889"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33656"
                           xFract="0.75077725"
                           y3="4.24175"
                           yFract="0.50257701"
                           z3="8.61589"
                           zFract="0.38775383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33175"
                           xFract="0.75020735"
                           y3="6.30946"
                           yFract="0.74756635"
                           z3="6.42306"
                           zFract="0.28906661"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32698"
                           xFract="0.74964218"
                           y3="-0.02014"
                           yFract="-0.00238626"
                           z3="8.66297"
                           zFract="0.38987264"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34013"
                           xFract="0.75120024"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="6.34498"
                           zFract="0.28555266"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.04798"
                           xFract="-0.00568483"
                           y3="-0.07918"
                           yFract="-0.00938152"
                           z3="6.43679"
                           zFract="0.28968452"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2681"
                           xFract="0.50569905"
                           y3="-0.05801"
                           yFract="-0.00687322"
                           z3="6.41067"
                           zFract="0.288509"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10232"
                           xFract="0.24909005"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="4.22806"
                           zFract="0.19028173"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32738"
                           xFract="0.74968957"
                           y3="-0.00246"
                           yFract="-0.00029147"
                           z3="4.24004"
                           zFract="0.19082088"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.0198"
                           xFract="-0.00234597"
                           y3="6.33493"
                           yFract="0.75058412"
                           z3="4.20671"
                           zFract="0.18932088"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12129"
                           xFract="0.25133768"
                           y3="4.22895"
                           yFract="0.50106043"
                           z3="4.23928"
                           zFract="0.19078668"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.09312"
                           xFract="0.2480"
                           y3="4.28786"
                           yFract="0.50804028"
                           z3="8.46855"
                           zFract="0.38112286"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.12535"
                           xFract="0.0148519"
                           y3="2.13545"
                           yFract="0.2530154"
                           z3="6.36225"
                           zFract="0.28632988"/>
                     <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="2.1229"
                           xFract="0.25152844"
                           y3="0.16906"
                           yFract="0.02003081"
                           z3="6.39261"
                           zFract="0.28769622"/>
                     <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="0.00295"
                           xFract="0.00034953"
                           y3="0.03644"
                           yFract="0.00431754"
                           z3="4.21397"
                           zFract="0.18964761"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03206"
                           xFract="0.00379858"
                           y3="-0.05864"
                           yFract="-0.00694787"
                           z3="8.54815"
                           zFract="0.38470522"/>
                     <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="2.10179"
                           xFract="0.24902725"
                           y3="2.11234"
                           yFract="0.25027725"
                           z3="4.39222"
                           zFract="0.19766967"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11008"
                           xFract="0.25000948"
                           y3="2.0698"
                           yFract="0.24523697"
                           z3="8.41772"
                           zFract="0.37883528"/>
                     <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="4.09266"
                           xFract="0.48491232"
                           y3="2.13912"
                           yFract="0.25345024"
                           z3="6.35488"
                           zFract="0.2859982"/>
                     <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="6.32126"
                           xFract="0.74896445"
                           y3="0.0585"
                           yFract="0.00693128"
                           z3="6.26967"
                           zFract="0.28216337"/>
                     <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"
                           id="a56"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="0.04755"
                           yFract="0.00563389"
                           z3="4.1881"
                           zFract="0.18848335"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.1958"
                           xFract="0.4971327"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.25284"
                           xFract="0.503891"
                           y3="4.22894"
                           yFract="0.50105924"
                           z3="6.40204"
                           zFract="0.28812061"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00689"
                           xFract="-0.00081635"
                           y3="2.11203"
                           yFract="0.25024052"
                           z3="4.24311"
                           zFract="0.19095905"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21892"
                           xFract="0.49987204"
                           y3="6.34913"
                           yFract="0.75226659"
                           z3="8.51799"
                           zFract="0.38334788"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32241"
                           xFract="0.74910071"
                           y3="4.2183"
                           yFract="0.49979858"
                           z3="4.2178"
                           zFract="0.18981998"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11514"
                           xFract="0.250609"
                           y3="-0.01675"
                           yFract="-0.0019846"
                           z3="8.46333"
                           zFract="0.38088794"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10491"
                           xFract="0.24939692"
                           y3="2.11658"
                           yFract="0.25077962"
                           z3="6.38478"
                           zFract="0.28734383"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02513"
                           xFract="-0.00297749"
                           y3="2.08536"
                           yFract="0.24708057"
                           z3="8.43611"
                           zFract="0.37966292"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21219"
                           xFract="0.49907464"
                           y3="2.12059"
                           yFract="0.25125474"
                           z3="4.27077"
                           zFract="0.19220387"/>
                     <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="-0.03378"
                           xFract="-0.00400237"
                           y3="4.24758"
                           yFract="0.50326777"
                           z3="6.35229"
                           zFract="0.28588164"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24969"
                           xFract="0.50351777"
                           y3="2.10585"
                           yFract="0.24950829"
                           z3="8.4050"
                           zFract="0.37826283"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.23391"
                           xFract="0.5016481"
                           y3="6.30763"
                           yFract="0.74734953"
                           z3="4.25934"
                           zFract="0.19168947"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0478"
                           xFract="-0.00566351"
                           y3="6.33214"
                           yFract="0.75025355"
                           z3="8.64891"
                           zFract="0.38923987"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11494"
                           xFract="0.25058531"
                           y3="6.32387"
                           yFract="0.7492737"
                           z3="6.3707"
                           zFract="0.28671017"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33642"
                           xFract="0.75076066"
                           y3="4.24061"
                           yFract="0.50244194"
                           z3="8.62592"
                           zFract="0.38820522"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33121"
                           xFract="0.75014336"
                           y3="6.30847"
                           yFract="0.74744905"
                           z3="6.43726"
                           zFract="0.28970567"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32774"
                           xFract="0.74973223"
                           y3="-0.01646"
                           yFract="-0.00195024"
                           z3="8.67151"
                           zFract="0.39025698"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34185"
                           xFract="0.75140403"
                           y3="2.12075"
                           yFract="0.2512737"
                           z3="6.35043"
                           zFract="0.28579793"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.0467"
                           xFract="-0.00553318"
                           y3="-0.08034"
                           yFract="-0.00951896"
                           z3="6.45178"
                           zFract="0.29035914"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26831"
                           xFract="0.50572393"
                           y3="-0.05529"
                           yFract="-0.00655095"
                           z3="6.42178"
                           zFract="0.289009"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10139"
                           xFract="0.24897986"
                           y3="0.0007"
                           yFract="0.00008294"
                           z3="4.23192"
                           zFract="0.19045545"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32739"
                           xFract="0.74969076"
                           y3="-0.00476"
                           yFract="-0.00056398"
                           z3="4.24958"
                           zFract="0.19125023"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.02059"
                           xFract="-0.00243957"
                           y3="6.33248"
                           yFract="0.75029384"
                           z3="4.21849"
                           zFract="0.18985104"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12022"
                           xFract="0.2512109"
                           y3="4.23147"
                           yFract="0.501359"
                           z3="4.24733"
                           zFract="0.19114896"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.08879"
                           xFract="0.24748697"
                           y3="4.28799"
                           yFract="0.50805569"
                           z3="8.47852"
                           zFract="0.38157156"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.12589"
                           xFract="0.01491588"
                           y3="2.1352"
                           yFract="0.25298578"
                           z3="6.3712"
                           zFract="0.28673267"/>
                     <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="2.1239"
                           xFract="0.25164692"
                           y3="0.16822"
                           yFract="0.01993128"
                           z3="6.40562"
                           zFract="0.28828173"/>
                     <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="0.00218"
                           xFract="0.00025829"
                           y3="0.03744"
                           yFract="0.00443602"
                           z3="4.21986"
                           zFract="0.18991269"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02825"
                           xFract="0.00334716"
                           y3="-0.06086"
                           yFract="-0.0072109"
                           z3="8.56378"
                           zFract="0.38540864"/>
                     <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="2.10368"
                           xFract="0.24925118"
                           y3="2.11068"
                           yFract="0.25008057"
                           z3="4.40035"
                           zFract="0.19803555"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10862"
                           xFract="0.24983649"
                           y3="2.07503"
                           yFract="0.24585664"
                           z3="8.43055"
                           zFract="0.37941269"/>
                     <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="4.09206"
                           xFract="0.48484123"
                           y3="2.13988"
                           yFract="0.25354028"
                           z3="6.36363"
                           zFract="0.28639199"/>
                     <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="0.74906161"
                           y3="0.05061"
                           yFract="0.00599645"
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                           zFract="0.28260621"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49888033"
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                           yFract="0.00525"
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                           zFract="0.18858011"/>
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                           xFract="0.49713507"
                           y3="-0.0387"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74869668"
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                           xFract="0.75065166"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.5000"
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                           xFract="0.5000"
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                           xFract="0.49063033"
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                     <bond atomRefs2="a32 a78" order="S"/>
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                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a59" order="S"/>
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" 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>
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                           id="a1"
                           x3="4.25322"
                           xFract="0.50393602"
                           y3="4.22853"
                           yFract="0.50101066"
                           z3="6.40432"
                           zFract="0.28822322"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00738"
                           xFract="-0.00087441"
                           y3="2.11098"
                           yFract="0.25011611"
                           z3="4.24364"
                           zFract="0.1909829"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21786"
                           xFract="0.49974645"
                           y3="6.34995"
                           yFract="0.75236374"
                           z3="8.52167"
                           zFract="0.3835135"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32263"
                           xFract="0.74912678"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="4.21881"
                           zFract="0.18986544"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11483"
                           xFract="0.25057227"
                           y3="-0.01655"
                           yFract="-0.0019609"
                           z3="8.4708"
                           zFract="0.38122412"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10441"
                           xFract="0.24933768"
                           y3="2.11234"
                           yFract="0.25027725"
                           z3="6.38974"
                           zFract="0.28756706"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02448"
                           xFract="-0.00290047"
                           y3="2.08546"
                           yFract="0.24709242"
                           z3="8.44071"
                           zFract="0.37986994"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21289"
                           xFract="0.49915758"
                           y3="2.1203"
                           yFract="0.25122038"
                           z3="4.27246"
                           zFract="0.19227993"/>
                     <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="-0.03475"
                           xFract="-0.0041173"
                           y3="4.24661"
                           yFract="0.50315284"
                           z3="6.35662"
                           zFract="0.28607651"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24875"
                           xFract="0.5034064"
                           y3="2.10753"
                           yFract="0.24970735"
                           z3="8.40899"
                           zFract="0.37844239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2341"
                           xFract="0.50167062"
                           y3="6.3069"
                           yFract="0.74726303"
                           z3="4.26024"
                           zFract="0.19172997"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05016"
                           xFract="-0.00594313"
                           y3="6.3325"
                           yFract="0.75029621"
                           z3="8.65332"
                           zFract="0.38943834"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1152"
                           xFract="0.25061611"
                           y3="6.32335"
                           yFract="0.74921209"
                           z3="6.37315"
                           zFract="0.28682043"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33614"
                           xFract="0.75072749"
                           y3="4.24012"
                           yFract="0.50238389"
                           z3="8.62971"
                           zFract="0.38837579"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33111"
                           xFract="0.75013152"
                           y3="6.30816"
                           yFract="0.74741232"
                           z3="6.44225"
                           zFract="0.28993024"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32812"
                           xFract="0.74977725"
                           y3="-0.01489"
                           yFract="-0.00176422"
                           z3="8.67451"
                           zFract="0.39039199"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34257"
                           xFract="0.75148934"
                           y3="2.12155"
                           yFract="0.25136848"
                           z3="6.35277"
                           zFract="0.28590324"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.04593"
                           xFract="-0.00544194"
                           y3="-0.08038"
                           yFract="-0.0095237"
                           z3="6.45728"
                           zFract="0.29060666"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26801"
                           xFract="0.50568839"
                           y3="-0.05409"
                           yFract="-0.00640877"
                           z3="6.42567"
                           zFract="0.28918407"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10133"
                           xFract="0.24897275"
                           y3="-0.0000"
                           yFract="0.0000"
                           z3="4.23369"
                           zFract="0.1905351"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32731"
                           xFract="0.74968128"
                           y3="-0.00557"
                           yFract="-0.00065995"
                           z3="4.25407"
                           zFract="0.1914523"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.0208"
                           xFract="-0.00246445"
                           y3="6.33135"
                           yFract="0.75015995"
                           z3="4.22363"
                           zFract="0.19008236"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12006"
                           xFract="0.25119194"
                           y3="4.23252"
                           yFract="0.50148341"
                           z3="4.25002"
                           zFract="0.19127003"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.08736"
                           xFract="0.24731754"
                           y3="4.28743"
                           yFract="0.50798934"
                           z3="8.4827"
                           zFract="0.38175968"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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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                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
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                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
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                     <bond atomRefs2="a27 a80" order="S"/>
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                     <bond atomRefs2="a28 a80" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
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                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a30 a54" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.25291"
                           xFract="0.50389929"
                           y3="4.23216"
                           yFract="0.50144076"
                           z3="6.40674"
                           zFract="0.28833213"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00642"
                           xFract="-0.00076066"
                           y3="2.10858"
                           yFract="0.24983175"
                           z3="4.24977"
                           zFract="0.19125878"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22612"
                           xFract="0.50072512"
                           y3="6.34976"
                           yFract="0.75234123"
                           z3="8.53451"
                           zFract="0.38409136"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32216"
                           xFract="0.74907109"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="4.22894"
                           zFract="0.19032133"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11351"
                           xFract="0.25041588"
                           y3="-0.02298"
                           yFract="-0.00272275"
                           z3="8.48606"
                           zFract="0.38191089"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10751"
                           xFract="0.24970498"
                           y3="2.12167"
                           yFract="0.2513827"
                           z3="6.4008"
                           zFract="0.28806481"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02745"
                           xFract="-0.00325237"
                           y3="2.08586"
                           yFract="0.24713981"
                           z3="8.45249"
                           zFract="0.38040009"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21459"
                           xFract="0.499359"
                           y3="2.12089"
                           yFract="0.25129028"
                           z3="4.27728"
                           zFract="0.19249685"/>
                     <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="-0.03792"
                           xFract="-0.00449289"
                           y3="4.24606"
                           yFract="0.50308768"
                           z3="6.36305"
                           zFract="0.28636589"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24902"
                           xFract="0.50343839"
                           y3="2.11127"
                           yFract="0.25015047"
                           z3="8.41902"
                           zFract="0.37889379"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.23273"
                           xFract="0.50150829"
                           y3="6.3083"
                           yFract="0.74742891"
                           z3="4.26319"
                           zFract="0.19186274"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05527"
                           xFract="-0.00654858"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="8.66396"
                           zFract="0.38991719"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11775"
                           xFract="0.25091825"
                           y3="6.32184"
                           yFract="0.74903318"
                           z3="6.3824"
                           zFract="0.28723672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33223"
                           xFract="0.75026422"
                           y3="4.23958"
                           yFract="0.50231991"
                           z3="8.64045"
                           zFract="0.38885914"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33064"
                           xFract="0.75007583"
                           y3="6.30873"
                           yFract="0.74747986"
                           z3="6.44798"
                           zFract="0.29018812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32678"
                           xFract="0.74961848"
                           y3="-0.0117"
                           yFract="-0.00138626"
                           z3="8.68273"
                           zFract="0.39076193"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34375"
                           xFract="0.75162915"
                           y3="2.12026"
                           yFract="0.25121564"
                           z3="6.36383"
                           zFract="0.28640099"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.04411"
                           xFract="-0.0052263"
                           y3="-0.07681"
                           yFract="-0.00910071"
                           z3="6.46516"
                           zFract="0.2909613"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26641"
                           xFract="0.50549882"
                           y3="-0.05385"
                           yFract="-0.00638033"
                           z3="6.4301"
                           zFract="0.28938344"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1036"
                           xFract="0.24924171"
                           y3="-0.00195"
                           yFract="-0.00023104"
                           z3="4.23863"
                           zFract="0.19075743"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32719"
                           xFract="0.74966706"
                           y3="-0.00664"
                           yFract="-0.00078673"
                           z3="4.26358"
                           zFract="0.19188029"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01993"
                           xFract="-0.00236137"
                           y3="6.33018"
                           yFract="0.75002133"
                           z3="4.2318"
                           zFract="0.19045005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12144"
                           xFract="0.25135545"
                           y3="4.23038"
                           yFract="0.50122986"
                           z3="4.2506"
                           zFract="0.19129613"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.0864"
                           xFract="0.24720379"
                           y3="4.28525"
                           yFract="0.50773104"
                           z3="8.49137"
                           zFract="0.38214986"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.12668"
                           xFract="0.01500948"
                           y3="2.13153"
                           yFract="0.25255095"
                           z3="6.38593"
                           zFract="0.28739559"/>
                     <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="2.12393"
                           xFract="0.25165047"
                           y3="0.16236"
                           yFract="0.01923697"
                           z3="6.42322"
                           zFract="0.28907381"/>
                     <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="-0.00008"
                           xFract="-0.00000948"
                           y3="0.03646"
                           yFract="0.00431991"
                           z3="4.22864"
                           zFract="0.19030783"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02951"
                           xFract="0.00349645"
                           y3="-0.0572"
                           yFract="-0.00677725"
                           z3="8.58342"
                           zFract="0.38629253"/>
                     <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="2.10528"
                           xFract="0.24944076"
                           y3="2.11171"
                           yFract="0.25020261"
                           z3="4.41767"
                           zFract="0.19881503"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10831"
                           xFract="0.24979976"
                           y3="2.08028"
                           yFract="0.24647867"
                           z3="8.43924"
                           zFract="0.37980378"/>
                     <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="4.08857"
                           xFract="0.48442773"
                           y3="2.13517"
                           yFract="0.25298223"
                           z3="6.37194"
                           zFract="0.28676598"/>
                     <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="6.32099"
                           xFract="0.74893246"
                           y3="0.04043"
                           yFract="0.00479028"
                           z3="6.28898"
                           zFract="0.2830324"/>
                     <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="4.21271"
                           xFract="0.49913626"
                           y3="0.04319"
                           yFract="0.0051173"
                           z3="4.19148"
                           zFract="0.18863546"/>
                     <atom elementType="O"
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                           x3="4.18876"
                           xFract="0.49629858"
                           y3="-0.04326"
                           yFract="-0.00512559"
                           z3="8.54513"
                           zFract="0.38456931"/>
                     <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"
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                           x3="6.31468"
                           xFract="0.74818483"
                           y3="2.13398"
                           yFract="0.25284123"
                           z3="4.21234"
                           zFract="0.18957426"/>
                     <atom elementType="O"
                           id="a60"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.25224"
                           xFract="0.50381991"
                           y3="4.23623"
                           yFract="0.50192299"
                           z3="6.40964"
                           zFract="0.28846265"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00515"
                           xFract="-0.00061019"
                           y3="2.10721"
                           yFract="0.24966943"
                           z3="4.25803"
                           zFract="0.19163051"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22144"
                           xFract="0.50017062"
                           y3="6.35078"
                           yFract="0.75246209"
                           z3="8.54704"
                           zFract="0.38465527"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32164"
                           xFract="0.74900948"
                           y3="4.21383"
                           yFract="0.49926896"
                           z3="4.23476"
                           zFract="0.19058326"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11185"
                           xFract="0.25021919"
                           y3="-0.02854"
                           yFract="-0.00338152"
                           z3="8.49594"
                           zFract="0.38235554"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10391"
                           xFract="0.24927844"
                           y3="2.11365"
                           yFract="0.25043246"
                           z3="6.41037"
                           zFract="0.2884955"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03094"
                           xFract="-0.00366588"
                           y3="2.08658"
                           yFract="0.24722512"
                           z3="8.46531"
                           zFract="0.38097705"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21536"
                           xFract="0.49945024"
                           y3="2.12085"
                           yFract="0.25128555"
                           z3="4.28178"
                           zFract="0.19269937"/>
                     <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="-0.03902"
                           xFract="-0.00462322"
                           y3="4.2463"
                           yFract="0.50311611"
                           z3="6.36936"
                           zFract="0.28664986"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24943"
                           xFract="0.50348697"
                           y3="2.11219"
                           yFract="0.25025948"
                           z3="8.4270"
                           zFract="0.37925293"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.23168"
                           xFract="0.50138389"
                           y3="6.31044"
                           yFract="0.74768246"
                           z3="4.26412"
                           zFract="0.19190459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05863"
                           xFract="-0.00694668"
                           y3="6.33186"
                           yFract="0.75022038"
                           z3="8.67412"
                           zFract="0.39037444"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11866"
                           xFract="0.25102607"
                           y3="6.32114"
                           yFract="0.74895024"
                           z3="6.39452"
                           zFract="0.28778218"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.24025"
                           yFract="0.50239929"
                           z3="8.65243"
                           zFract="0.38939829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33112"
                           xFract="0.7501327"
                           y3="6.31038"
                           yFract="0.74767536"
                           z3="6.45005"
                           zFract="0.29028128"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32414"
                           xFract="0.74930569"
                           y3="-0.00969"
                           yFract="-0.0011481"
                           z3="8.69316"
                           zFract="0.39123132"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34339"
                           xFract="0.75158649"
                           y3="2.11721"
                           yFract="0.25085427"
                           z3="6.37709"
                           zFract="0.28699775"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.0409"
                           xFract="-0.00484597"
                           y3="-0.0730"
                           yFract="-0.00864929"
                           z3="6.47175"
                           zFract="0.29125788"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26251"
                           xFract="0.50503673"
                           y3="-0.05401"
                           yFract="-0.00639929"
                           z3="6.43574"
                           zFract="0.28963726"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10469"
                           xFract="0.24937085"
                           y3="-0.00264"
                           yFract="-0.0003128"
                           z3="4.24497"
                           zFract="0.19104275"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32827"
                           xFract="0.74979502"
                           y3="-0.00742"
                           yFract="-0.00087915"
                           z3="4.26754"
                           zFract="0.19205851"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01885"
                           xFract="-0.00223341"
                           y3="6.33035"
                           yFract="0.75004147"
                           z3="4.23592"
                           zFract="0.19063546"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12222"
                           xFract="0.25144787"
                           y3="4.22658"
                           yFract="0.50077962"
                           z3="4.2495"
                           zFract="0.19124662"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.08504"
                           xFract="0.24704265"
                           y3="4.28567"
                           yFract="0.50778081"
                           z3="8.50162"
                           zFract="0.38261116"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.12533"
                           xFract="0.01484953"
                           y3="2.12999"
                           yFract="0.25236848"
                           z3="6.39759"
                           zFract="0.28792034"/>
                     <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="2.12309"
                           xFract="0.25155095"
                           y3="0.16128"
                           yFract="0.019109"
                           z3="6.43444"
                           zFract="0.28957876"/>
                     <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="0.00162"
                           xFract="0.00019194"
                           y3="0.03493"
                           yFract="0.00413863"
                           z3="4.23528"
                           zFract="0.19060666"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03401"
                           xFract="0.00402962"
                           y3="-0.05317"
                           yFract="-0.00629976"
                           z3="8.59486"
                           zFract="0.38680738"/>
                     <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="2.10481"
                           xFract="0.24938507"
                           y3="2.1132"
                           yFract="0.25037915"
                           z3="4.43419"
                           zFract="0.19955851"/>
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                           id="a50"
                           x3="2.11223"
                           xFract="0.25026422"
                           y3="2.08126"
                           yFract="0.24659479"
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                           zFract="0.3800018"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.48470024"
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                           yFract="0.25285427"
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                           zFract="0.28717327"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a69" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
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                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
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                  </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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.2505"
                           xFract="0.50361374"
                           y3="4.23697"
                           yFract="0.50201066"
                           z3="6.41205"
                           zFract="0.28857111"/>
                     <atom elementType="Ni"
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                           x3="-0.00522"
                           xFract="-0.00061848"
                           y3="2.1075"
                           yFract="0.24970379"
                           z3="4.26102"
                           zFract="0.19176508"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22191"
                           xFract="0.5002263"
                           y3="6.35183"
                           yFract="0.75258649"
                           z3="8.55087"
                           zFract="0.38482763"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32197"
                           xFract="0.74904858"
                           y3="4.21339"
                           yFract="0.49921682"
                           z3="4.23329"
                           zFract="0.1905171"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11117"
                           xFract="0.25013863"
                           y3="-0.02777"
                           yFract="-0.00329028"
                           z3="8.49828"
                           zFract="0.38246085"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1049"
                           xFract="0.24939573"
                           y3="2.11736"
                           yFract="0.25087204"
                           z3="6.41579"
                           zFract="0.28873942"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0314"
                           xFract="-0.00372038"
                           y3="2.08716"
                           yFract="0.24729384"
                           z3="8.47159"
                           zFract="0.38125968"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21523"
                           xFract="0.49943483"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="4.2846"
                           zFract="0.19282628"/>
                     <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="-0.03721"
                           xFract="-0.00440877"
                           y3="4.24661"
                           yFract="0.50315284"
                           z3="6.37277"
                           zFract="0.28680333"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24805"
                           xFract="0.50332346"
                           y3="2.11094"
                           yFract="0.25011137"
                           z3="8.42925"
                           zFract="0.37935419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.23078"
                           xFract="0.50127725"
                           y3="6.31065"
                           yFract="0.74770735"
                           z3="4.26337"
                           zFract="0.19187084"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05962"
                           xFract="-0.00706398"
                           y3="6.33164"
                           yFract="0.75019431"
                           z3="8.67791"
                           zFract="0.390545"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11727"
                           xFract="0.25086137"
                           y3="6.32003"
                           yFract="0.74881872"
                           z3="6.3990"
                           zFract="0.2879838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33047"
                           xFract="0.75005569"
                           y3="4.24243"
                           yFract="0.50265758"
                           z3="8.65764"
                           zFract="0.38963276"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33183"
                           xFract="0.75021682"
                           y3="6.3115"
                           yFract="0.74780806"
                           z3="6.45018"
                           zFract="0.29028713"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32271"
                           xFract="0.74913626"
                           y3="-0.01057"
                           yFract="-0.00125237"
                           z3="8.69873"
                           zFract="0.391482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34168"
                           xFract="0.75138389"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="6.38244"
                           zFract="0.28723852"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.04135"
                           xFract="-0.00489929"
                           y3="-0.07354"
                           yFract="-0.00871327"
                           z3="6.47479"
                           zFract="0.29139469"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.26154"
                           xFract="0.5049218"
                           y3="-0.05392"
                           yFract="-0.00638863"
                           z3="6.4401"
                           zFract="0.28983348"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10424"
                           xFract="0.24931754"
                           y3="-0.00287"
                           yFract="-0.00034005"
                           z3="4.24653"
                           zFract="0.19111296"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32906"
                           xFract="0.74988863"
                           y3="-0.0075"
                           yFract="-0.00088863"
                           z3="4.26835"
                           zFract="0.19209496"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01803"
                           xFract="-0.00213626"
                           y3="6.33029"
                           yFract="0.75003436"
                           z3="4.23721"
                           zFract="0.19069352"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.12187"
                           xFract="0.2514064"
                           y3="4.22507"
                           yFract="0.50060071"
                           z3="4.25141"
                           zFract="0.19133258"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.0838"
                           xFract="0.24689573"
                           y3="4.28537"
                           yFract="0.50774526"
                           z3="8.5055"
                           zFract="0.38278578"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.12201"
                           xFract="0.01445616"
                           y3="2.13029"
                           yFract="0.25240403"
                           z3="6.40217"
                           zFract="0.28812646"/>
                     <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="2.12258"
                           xFract="0.25149052"
                           y3="0.15953"
                           yFract="0.01890166"
                           z3="6.43708"
                           zFract="0.28969757"/>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.87938565</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.86544061</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.87241313</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5294</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1757526E-02</array>
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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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         </module>
      </module>
   </module>
</module>
