<?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="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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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="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
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                        y3="4.2200"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a34 a60" order="S"/>
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                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a35 a64" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a66" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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>
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                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           y3="0.0000"
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                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.49979502"
                           y3="6.33034"
                           yFract="0.75004028"
                           z3="8.43618"
                           zFract="0.37966607"/>
                     <atom elementType="Ni"
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                           xFract="0.49970142"
                           y3="6.32521"
                           yFract="0.74943246"
                           z3="4.21501"
                           zFract="0.18969442"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
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                           xFract="0.25042654"
                           y3="2.10926"
                           yFract="0.24991232"
                           z3="6.33309"
                           zFract="0.28501755"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24999645"
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                           zFract="0.37942934"/>
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                           x3="0.00059"
                           xFract="0.00006991"
                           y3="6.32457"
                           yFract="0.74935664"
                           z3="8.42099"
                           zFract="0.37898245"/>
                     <atom elementType="Mg"
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                           x3="2.12045"
                           xFract="0.25123815"
                           y3="4.21449"
                           yFract="0.49934716"
                           z3="8.42271"
                           zFract="0.37905986"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.12304"
                           xFract="0.25154502"
                           y3="0.00546"
                           yFract="0.00064692"
                           z3="8.4240"
                           zFract="0.37911791"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31995"
                           xFract="0.74880924"
                           y3="6.31949"
                           yFract="0.74875474"
                           z3="6.3252"
                           zFract="0.28466247"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3169"
                           xFract="0.74844787"
                           y3="0.01023"
                           yFract="0.00121209"
                           z3="8.43151"
                           zFract="0.3794559"/>
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                           x3="0.00964"
                           xFract="0.00114218"
                           y3="0.00693"
                           yFract="0.00082109"
                           z3="6.31785"
                           zFract="0.28433168"/>
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                           x3="6.32621"
                           xFract="0.74955095"
                           y3="4.22012"
                           yFract="0.50001422"
                           z3="4.21387"
                           zFract="0.18964311"/>
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                           id="a22"
                           x3="2.11163"
                           xFract="0.25019313"
                           y3="6.33027"
                           yFract="0.75003199"
                           z3="6.33082"
                           zFract="0.28491539"/>
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                           x3="4.21978"
                           xFract="0.49997393"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="8.46681"
                           zFract="0.38104455"/>
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                           id="a24"
                           x3="4.21751"
                           xFract="0.49970498"
                           y3="2.11316"
                           yFract="0.25037441"
                           z3="4.22197"
                           zFract="0.19000765"/>
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                           xFract="0.00040521"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="4.21371"
                           zFract="0.18963591"/>
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                           y3="0.00284"
                           yFract="0.00033649"
                           z3="4.21847"
                           zFract="0.18985014"/>
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                           x3="2.11288"
                           xFract="0.25034123"
                           y3="4.21838"
                           yFract="0.49980806"
                           z3="4.21561"
                           zFract="0.18972142"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2176"
                           xFract="0.49971564"
                           y3="6.33047"
                           yFract="0.75005569"
                           z3="8.43484"
                           zFract="0.37960576"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21649"
                           xFract="0.49958412"
                           y3="6.32334"
                           yFract="0.7492109"
                           z3="4.21313"
                           zFract="0.18960981"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1150"
                           xFract="0.25059242"
                           y3="2.10897"
                           yFract="0.24987796"
                           z3="6.33446"
                           zFract="0.28507921"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00257"
                           xFract="-0.0003045"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="8.42752"
                           zFract="0.37927633"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00082"
                           xFract="0.00009716"
                           y3="6.32244"
                           yFract="0.74910427"
                           z3="8.4137"
                           zFract="0.37865437"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12454"
                           xFract="0.25172275"
                           y3="4.21233"
                           yFract="0.49909123"
                           z3="8.41609"
                           zFract="0.37876193"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12815"
                           xFract="0.25215047"
                           y3="0.0076"
                           yFract="0.00090047"
                           z3="8.4179"
                           zFract="0.37884338"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31602"
                           xFract="0.7483436"
                           y3="6.31537"
                           yFract="0.74826659"
                           z3="6.32348"
                           zFract="0.28458506"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31178"
                           xFract="0.74784123"
                           y3="0.01423"
                           yFract="0.00168602"
                           z3="8.42834"
                           zFract="0.37931323"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01341"
                           xFract="0.00158886"
                           y3="0.00964"
                           yFract="0.00114218"
                           z3="6.31325"
                           zFract="0.28412466"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32473"
                           xFract="0.74937559"
                           y3="4.22016"
                           yFract="0.50001896"
                           z3="4.21155"
                           zFract="0.1895387"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11227"
                           xFract="0.25026896"
                           y3="6.33037"
                           yFract="0.75004384"
                           z3="6.3313"
                           zFract="0.28493699"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2197"
                           xFract="0.49996445"
                           y3="2.10949"
                           yFract="0.24993957"
                           z3="8.47747"
                           zFract="0.3815243"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21654"
                           xFract="0.49959005"
                           y3="2.1144"
                           yFract="0.25052133"
                           z3="4.22282"
                           zFract="0.1900459"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00476"
                           xFract="0.00056398"
                           y3="2.11029"
                           yFract="0.25003436"
                           z3="4.21133"
                           zFract="0.1895288"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11099"
                           xFract="0.2501173"
                           y3="0.00396"
                           yFract="0.00046919"
                           z3="4.21795"
                           zFract="0.18982673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1140"
                           xFract="0.25047393"
                           y3="4.21775"
                           yFract="0.49973341"
                           z3="4.21397"
                           zFract="0.18964761"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00415"
                           xFract="0.00049171"
                           y3="6.32662"
                           yFract="0.74959953"
                           z3="4.22616"
                           zFract="0.19019622"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31991"
                           xFract="0.7488045"
                           y3="4.21338"
                           yFract="0.49921564"
                           z3="8.44895"
                           zFract="0.38024077"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32114"
                           xFract="0.74895024"
                           y3="2.11873"
                           yFract="0.25103436"
                           z3="6.3347"
                           zFract="0.28509001"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22182"
                           xFract="0.50021564"
                           y3="4.21542"
                           yFract="0.49945735"
                           z3="6.34029"
                           zFract="0.28534158"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32703"
                           xFract="0.7496481"
                           y3="0.00134"
                           yFract="0.00015877"
                           z3="4.22581"
                           zFract="0.19018047"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00195"
                           xFract="-0.00023104"
                           y3="4.21945"
                           yFract="0.49993483"
                           z3="6.33145"
                           zFract="0.28494374"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21435"
                           xFract="0.49933057"
                           y3="0.00447"
                           yFract="0.00052962"
                           z3="6.34109"
                           zFract="0.28537759"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.03987"
                           xFract="0.00472393"
                           y3="2.08439"
                           yFract="0.24696564"
                           z3="6.34043"
                           zFract="0.28534788"/>
                     <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="2.08117"
                           xFract="0.24658412"
                           y3="0.03193"
                           yFract="0.00378318"
                           z3="6.35168"
                           zFract="0.28585419"/>
                     <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="-0.01318"
                           xFract="-0.00156161"
                           y3="-0.00499"
                           yFract="-0.00059123"
                           z3="4.2182"
                           zFract="0.18983798"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00046"
                           xFract="0.0000545"
                           y3="0.00308"
                           yFract="0.00036493"
                           z3="8.45477"
                           zFract="0.3805027"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25122512"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="4.23537"
                           zFract="0.19061071"/>
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                     <bond atomRefs2="a25 a66" order="S"/>
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                     <bond atomRefs2="a30 a69" order="S"/>
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                     <bond atomRefs2="a31 a68" order="S"/>
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                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a43" 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="4.21625"
                           xFract="0.49955569"
                           y3="6.33074"
                           yFract="0.75008768"
                           z3="8.43217"
                           zFract="0.3794856"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21452"
                           xFract="0.49935071"
                           y3="6.31959"
                           yFract="0.74876659"
                           z3="4.20938"
                           zFract="0.18944104"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11782"
                           xFract="0.25092654"
                           y3="2.10838"
                           yFract="0.24980806"
                           z3="6.3372"
                           zFract="0.28520252"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00401"
                           xFract="-0.00047512"
                           y3="2.10993"
                           yFract="0.24999171"
                           z3="8.42072"
                           zFract="0.3789703"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00128"
                           xFract="0.00015166"
                           y3="6.31819"
                           yFract="0.74860071"
                           z3="8.39913"
                           zFract="0.37799865"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13272"
                           xFract="0.25269194"
                           y3="4.20801"
                           yFract="0.49857938"
                           z3="8.40287"
                           zFract="0.37816697"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.13835"
                           xFract="0.253359"
                           y3="0.01187"
                           yFract="0.0014064"
                           z3="8.40569"
                           zFract="0.37829388"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30816"
                           xFract="0.74741232"
                           y3="6.30714"
                           yFract="0.74729147"
                           z3="6.32004"
                           zFract="0.28443024"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30152"
                           xFract="0.74662559"
                           y3="0.02224"
                           yFract="0.00263507"
                           z3="8.4220"
                           zFract="0.3790279"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02096"
                           xFract="0.00248341"
                           y3="0.01506"
                           yFract="0.00178436"
                           z3="6.30406"
                           zFract="0.28371107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32177"
                           xFract="0.74902488"
                           y3="4.22025"
                           yFract="0.50002962"
                           z3="4.20691"
                           zFract="0.18932988"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11354"
                           xFract="0.25041943"
                           y3="6.33058"
                           yFract="0.75006872"
                           z3="6.33226"
                           zFract="0.2849802"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21953"
                           xFract="0.49994431"
                           y3="2.1092"
                           yFract="0.24990521"
                           z3="8.49877"
                           zFract="0.3824829"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2146"
                           xFract="0.49936019"
                           y3="2.11687"
                           yFract="0.25081398"
                           z3="4.22453"
                           zFract="0.19012286"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00744"
                           xFract="0.00088152"
                           y3="2.11046"
                           yFract="0.2500545"
                           z3="4.20657"
                           zFract="0.18931458"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11155"
                           xFract="0.25018365"
                           y3="0.00619"
                           yFract="0.00073341"
                           z3="4.21691"
                           zFract="0.18977993"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11625"
                           xFract="0.25074052"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="4.21069"
                           zFract="0.1895"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00648"
                           xFract="0.00076777"
                           y3="6.32471"
                           yFract="0.74937322"
                           z3="4.22973"
                           zFract="0.19035689"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31423"
                           xFract="0.74813152"
                           y3="4.20966"
                           yFract="0.49877488"
                           z3="8.45421"
                           zFract="0.3804775"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31615"
                           xFract="0.748359"
                           y3="2.12365"
                           yFract="0.2516173"
                           z3="6.33758"
                           zFract="0.28521962"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22284"
                           xFract="0.50033649"
                           y3="4.21285"
                           yFract="0.49915284"
                           z3="6.34632"
                           zFract="0.28561296"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32535"
                           xFract="0.74944905"
                           y3="0.0021"
                           yFract="0.00024882"
                           z3="4.2292"
                           zFract="0.19033303"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00305"
                           xFract="-0.00036137"
                           y3="4.21914"
                           yFract="0.4998981"
                           z3="6.33249"
                           zFract="0.28499055"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21117"
                           xFract="0.49895379"
                           y3="0.00698"
                           yFract="0.00082701"
                           z3="6.34757"
                           zFract="0.28566922"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0623"
                           xFract="0.00738152"
                           y3="2.06999"
                           yFract="0.24525948"
                           z3="6.34654"
                           zFract="0.28562286"/>
                     <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="2.06495"
                           xFract="0.24466232"
                           y3="0.0499"
                           yFract="0.00591232"
                           z3="6.3641"
                           zFract="0.28641314"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a20 a46" order="S"/>
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                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
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                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a79" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21491"
                           xFract="0.49939692"
                           y3="6.33233"
                           yFract="0.75027607"
                           z3="8.42941"
                           zFract="0.37936139"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22314"
                           xFract="0.50037204"
                           y3="6.32228"
                           yFract="0.74908531"
                           z3="4.20985"
                           zFract="0.1894622"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11048"
                           xFract="0.25005687"
                           y3="2.10682"
                           yFract="0.24962322"
                           z3="6.34678"
                           zFract="0.28563366"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00363"
                           xFract="0.00043009"
                           y3="2.09785"
                           yFract="0.24856043"
                           z3="8.42929"
                           zFract="0.37935599"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00075"
                           xFract="0.00008886"
                           y3="6.32534"
                           yFract="0.74944787"
                           z3="8.40051"
                           zFract="0.37806076"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13239"
                           xFract="0.25265284"
                           y3="4.20658"
                           yFract="0.49840995"
                           z3="8.40872"
                           zFract="0.37843024"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.13044"
                           xFract="0.2524218"
                           y3="0.01175"
                           yFract="0.00139218"
                           z3="8.4136"
                           zFract="0.37864986"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3092"
                           xFract="0.74753555"
                           y3="6.31532"
                           yFract="0.74826066"
                           z3="6.3292"
                           zFract="0.28484248"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31099"
                           xFract="0.74774763"
                           y3="0.01795"
                           yFract="0.00212678"
                           z3="8.42366"
                           zFract="0.37910261"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01423"
                           xFract="0.00168602"
                           y3="0.01414"
                           yFract="0.00167536"
                           z3="6.3110"
                           zFract="0.2840234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32184"
                           xFract="0.74903318"
                           y3="4.22296"
                           yFract="0.50035071"
                           z3="4.19746"
                           zFract="0.18890459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11037"
                           xFract="0.25004384"
                           y3="6.33151"
                           yFract="0.75017891"
                           z3="6.34474"
                           zFract="0.28554185"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21547"
                           xFract="0.49946327"
                           y3="2.10872"
                           yFract="0.24984834"
                           z3="8.52147"
                           zFract="0.3835045"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21285"
                           xFract="0.49915284"
                           y3="2.11689"
                           yFract="0.25081635"
                           z3="4.20596"
                           zFract="0.18928713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="2.10772"
                           yFract="0.24972986"
                           z3="4.20714"
                           zFract="0.18934023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="0.00909"
                           yFract="0.00107701"
                           z3="4.21966"
                           zFract="0.18990369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11825"
                           xFract="0.25097749"
                           y3="4.2167"
                           yFract="0.499609"
                           z3="4.21224"
                           zFract="0.18956976"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0061"
                           xFract="0.00072275"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="4.23888"
                           zFract="0.19076868"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31547"
                           xFract="0.74827844"
                           y3="4.21388"
                           yFract="0.49927488"
                           z3="8.46871"
                           zFract="0.38113006"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31527"
                           xFract="0.74825474"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="6.33946"
                           zFract="0.28530423"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2198"
                           xFract="0.4999763"
                           y3="4.21049"
                           yFract="0.49887322"
                           z3="6.35243"
                           zFract="0.28588794"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32534"
                           xFract="0.74944787"
                           y3="0.00055"
                           yFract="0.00006517"
                           z3="4.23993"
                           zFract="0.19081593"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00019"
                           xFract="-0.00002251"
                           y3="4.21835"
                           yFract="0.4998045"
                           z3="6.33993"
                           zFract="0.28532538"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21385"
                           xFract="0.49927133"
                           y3="0.0082"
                           yFract="0.00097156"
                           z3="6.35256"
                           zFract="0.28589379"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.06588"
                           xFract="0.00780569"
                           y3="2.07905"
                           yFract="0.24633294"
                           z3="6.34456"
                           zFract="0.28553375"/>
                     <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="2.07499"
                           xFract="0.2458519"
                           y3="0.06652"
                           yFract="0.00788152"
                           z3="6.35907"
                           zFract="0.28618677"/>
                     <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="-0.0199"
                           xFract="-0.00235782"
                           y3="-0.02424"
                           yFract="-0.00287204"
                           z3="4.21094"
                           zFract="0.18951125"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00507"
                           xFract="0.00060071"
                           y3="0.01438"
                           yFract="0.00170379"
                           z3="8.46845"
                           zFract="0.38111836"/>
                     <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="2.13011"
                           xFract="0.2523827"
                           y3="2.11323"
                           yFract="0.2503827"
                           z3="4.24162"
                           zFract="0.19089199"/>
                     <atom elementType="O"
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                           x3="2.08943"
                           xFract="0.2475628"
                           y3="2.11099"
                           yFract="0.2501173"
                           z3="8.4208"
                           zFract="0.3789739"/>
                     <atom elementType="O"
                           id="a51"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.15783"
                           xFract="0.49263389"
                           y3="2.11105"
                           yFract="0.25012441"
                           z3="6.23951"
                           zFract="0.28080603"/>
                     <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="6.37607"
                           xFract="0.75545853"
                           y3="-0.02706"
                           yFract="-0.00320616"
                           z3="6.36484"
                           zFract="0.28644644"/>
                     <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="4.23325"
                           xFract="0.50156991"
                           y3="-0.09828"
                           yFract="-0.01164455"
                           z3="4.22077"
                           zFract="0.18995365"/>
                     <atom elementType="O"
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                           x3="4.21611"
                           xFract="0.4995391"
                           y3="-0.02015"
                           yFract="-0.00238744"
                           z3="8.49325"
                           zFract="0.38223447"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.30923"
                           xFract="0.7475391"
                           y3="2.09212"
                           yFract="0.24788152"
                           z3="4.18799"
                           zFract="0.1884784"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.35252"
                           xFract="0.75266825"
                           y3="2.10007"
                           yFract="0.24882346"
                           z3="8.48202"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.8">
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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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                           z3="8.41147"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.74891232"
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                           y3="0.01424"
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                           y3="4.22524"
                           yFract="0.50062085"
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21092"
                           xFract="0.49892417"
                           y3="6.33644"
                           yFract="0.75076303"
                           z3="8.4212"
                           zFract="0.3789919"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24378"
                           xFract="0.50281754"
                           y3="6.32722"
                           yFract="0.74967062"
                           z3="4.20922"
                           zFract="0.18943384"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09345"
                           xFract="0.2480391"
                           y3="2.10261"
                           yFract="0.24912441"
                           z3="6.37211"
                           zFract="0.28677363"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02207"
                           xFract="0.00261493"
                           y3="2.06759"
                           yFract="0.24497512"
                           z3="8.44747"
                           zFract="0.38017417"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.00035"
                           xFract="-0.00004147"
                           y3="6.34118"
                           yFract="0.75132464"
                           z3="8.39691"
                           zFract="0.37789874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1355"
                           xFract="0.25302133"
                           y3="4.20092"
                           yFract="0.49773934"
                           z3="8.41698"
                           zFract="0.37880198"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.11554"
                           xFract="0.2506564"
                           y3="0.0135"
                           yFract="0.00159953"
                           z3="8.42749"
                           zFract="0.37927498"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30801"
                           xFract="0.74739455"
                           y3="6.33182"
                           yFract="0.75021564"
                           z3="6.35047"
                           zFract="0.28579973"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32974"
                           xFract="0.74996919"
                           y3="0.01106"
                           yFract="0.00131043"
                           z3="8.42476"
                           zFract="0.37915212"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00103"
                           xFract="0.00012204"
                           y3="0.01445"
                           yFract="0.00171209"
                           z3="6.32394"
                           zFract="0.28460576"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32059"
                           xFract="0.74888507"
                           y3="4.2298"
                           yFract="0.50116114"
                           z3="4.17155"
                           zFract="0.18773852"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10303"
                           xFract="0.24917417"
                           y3="6.33396"
                           yFract="0.75046919"
                           z3="6.37646"
                           zFract="0.2869694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20523"
                           xFract="0.49825"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="8.58863"
                           zFract="0.386527"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20754"
                           xFract="0.4985237"
                           y3="2.11814"
                           yFract="0.25096445"
                           z3="4.16028"
                           zFract="0.18723132"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01956"
                           xFract="0.00231754"
                           y3="2.10095"
                           yFract="0.24892773"
                           z3="4.20627"
                           zFract="0.18930108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11355"
                           xFract="0.25042062"
                           y3="0.01743"
                           yFract="0.00206517"
                           z3="4.22603"
                           zFract="0.19019037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12433"
                           xFract="0.25169787"
                           y3="4.21665"
                           yFract="0.49960308"
                           z3="4.21454"
                           zFract="0.18967327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00627"
                           xFract="0.00074289"
                           y3="6.32613"
                           yFract="0.74954147"
                           z3="4.26351"
                           zFract="0.19187714"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31584"
                           xFract="0.74832227"
                           y3="4.22266"
                           yFract="0.50031517"
                           z3="8.50757"
                           zFract="0.38287894"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31065"
                           xFract="0.74770735"
                           y3="2.10679"
                           yFract="0.24961967"
                           z3="6.34556"
                           zFract="0.28557876"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21267"
                           xFract="0.49913152"
                           y3="4.20333"
                           yFract="0.49802488"
                           z3="6.37066"
                           zFract="0.28670837"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32448"
                           xFract="0.74934597"
                           y3="-0.00295"
                           yFract="-0.00034953"
                           z3="4.26846"
                           zFract="0.19209991"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00644"
                           xFract="0.00076303"
                           y3="4.21622"
                           yFract="0.49955213"
                           z3="6.35907"
                           zFract="0.28618677"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21902"
                           xFract="0.49988389"
                           y3="0.01247"
                           yFract="0.00147749"
                           z3="6.36819"
                           zFract="0.28659721"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.08569"
                           xFract="0.01015284"
                           y3="2.09479"
                           yFract="0.24819787"
                           z3="6.34256"
                           zFract="0.28544374"/>
                     <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="2.09229"
                           xFract="0.24790166"
                           y3="0.11684"
                           yFract="0.0138436"
                           z3="6.35248"
                           zFract="0.28589019"/>
                     <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="-0.02173"
                           xFract="-0.00257464"
                           y3="-0.06678"
                           yFract="-0.00791232"
                           z3="4.19458"
                           zFract="0.18877498"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01607"
                           xFract="0.00190403"
                           y3="0.03918"
                           yFract="0.00464218"
                           z3="8.48543"
                           zFract="0.38188254"/>
                     <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="2.14283"
                           xFract="0.25388981"
                           y3="2.11526"
                           yFract="0.25062322"
                           z3="4.23958"
                           zFract="0.19080018"/>
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                           id="a50"
                           x3="2.08795"
                           xFract="0.24738744"
                           y3="2.11004"
                           yFract="0.25000474"
                           z3="8.4045"
                           zFract="0.37824032"/>
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                           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="0.49092654"
                           y3="2.11074"
                           yFract="0.25008768"
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                           zFract="0.27884833"/>
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                           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="0.75430095"
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                           yFract="0.00113863"
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                           zFract="0.2870153"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50140403"
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                           xFract="0.49887441"
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                           zFract="0.18882358"/>
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                           xFract="0.75301659"
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                           zFract="0.19082718"/>
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                           xFract="0.5000"
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.21284"
                           xFract="0.49915166"
                           y3="6.33446"
                           yFract="0.75052844"
                           z3="8.42515"
                           zFract="0.37916967"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23385"
                           xFract="0.501641"
                           y3="6.32484"
                           yFract="0.74938863"
                           z3="4.20952"
                           zFract="0.18944734"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10164"
                           xFract="0.24900948"
                           y3="2.10464"
                           yFract="0.24936493"
                           z3="6.35993"
                           zFract="0.28622547"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0132"
                           xFract="0.00156398"
                           y3="2.08215"
                           yFract="0.24670024"
                           z3="8.43872"
                           zFract="0.37978038"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00018"
                           xFract="0.00002133"
                           y3="6.33356"
                           yFract="0.7504218"
                           z3="8.39864"
                           zFract="0.3779766"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1340"
                           xFract="0.2528436"
                           y3="4.20364"
                           yFract="0.49806161"
                           z3="8.41301"
                           zFract="0.37862331"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12271"
                           xFract="0.25150592"
                           y3="0.01266"
                           yFract="0.0015"
                           z3="8.42081"
                           zFract="0.37897435"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30858"
                           xFract="0.74746209"
                           y3="6.32388"
                           yFract="0.74927488"
                           z3="6.34024"
                           zFract="0.28533933"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32072"
                           xFract="0.74890047"
                           y3="0.01437"
                           yFract="0.00170261"
                           z3="8.42423"
                           zFract="0.37912826"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00738"
                           xFract="0.00087441"
                           y3="0.0143"
                           yFract="0.00169431"
                           z3="6.31772"
                           zFract="0.28432583"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32119"
                           xFract="0.74895616"
                           y3="4.22651"
                           yFract="0.50077133"
                           z3="4.18401"
                           zFract="0.18829928"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10656"
                           xFract="0.24959242"
                           y3="6.33278"
                           yFract="0.75032938"
                           z3="6.3612"
                           zFract="0.28628263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21016"
                           xFract="0.49883412"
                           y3="2.10803"
                           yFract="0.24976659"
                           z3="8.55633"
                           zFract="0.38507336"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2101"
                           xFract="0.49882701"
                           y3="2.11754"
                           yFract="0.25089336"
                           z3="4.18225"
                           zFract="0.18822007"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01522"
                           xFract="0.00180332"
                           y3="2.10421"
                           yFract="0.24931398"
                           z3="4.20669"
                           zFract="0.18931998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11282"
                           xFract="0.25033412"
                           y3="0.01342"
                           yFract="0.00159005"
                           z3="4.22296"
                           zFract="0.19005221"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1214"
                           xFract="0.25135071"
                           y3="4.21667"
                           yFract="0.49960545"
                           z3="4.21343"
                           zFract="0.18962331"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00619"
                           xFract="0.00073341"
                           y3="6.32577"
                           yFract="0.74949882"
                           z3="4.25166"
                           zFract="0.19134383"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31566"
                           xFract="0.74830095"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="8.48888"
                           zFract="0.3820378"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31287"
                           xFract="0.74797038"
                           y3="2.11226"
                           yFract="0.25026777"
                           z3="6.34263"
                           zFract="0.28544689"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2161"
                           xFract="0.49953791"
                           y3="4.20677"
                           yFract="0.49843246"
                           z3="6.36189"
                           zFract="0.28631368"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32489"
                           xFract="0.74939455"
                           y3="-0.00126"
                           yFract="-0.00014929"
                           z3="4.25474"
                           zFract="0.19148245"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00325"
                           xFract="0.00038507"
                           y3="4.21724"
                           yFract="0.49967299"
                           z3="6.34986"
                           zFract="0.28577228"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21653"
                           xFract="0.49958886"
                           y3="0.01042"
                           yFract="0.0012346"
                           z3="6.36067"
                           zFract="0.28625878"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a31 a68" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.20576"
                           xFract="0.4983128"
                           y3="6.33636"
                           yFract="0.75075355"
                           z3="8.43593"
                           zFract="0.37965482"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22749"
                           xFract="0.50088744"
                           y3="6.32905"
                           yFract="0.74988744"
                           z3="4.21899"
                           zFract="0.18987354"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11514"
                           xFract="0.250609"
                           y3="2.10474"
                           yFract="0.24937678"
                           z3="6.35523"
                           zFract="0.28601395"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01132"
                           xFract="0.00134123"
                           y3="2.09333"
                           yFract="0.24802488"
                           z3="8.46387"
                           zFract="0.38091224"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00447"
                           xFract="0.00052962"
                           y3="6.32769"
                           yFract="0.7497263"
                           z3="8.41714"
                           zFract="0.37880918"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13105"
                           xFract="0.25249408"
                           y3="4.20311"
                           yFract="0.49799882"
                           z3="8.43915"
                           zFract="0.37979973"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.1264"
                           xFract="0.25194313"
                           y3="0.0113"
                           yFract="0.00133886"
                           z3="8.43993"
                           zFract="0.37983483"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29512"
                           xFract="0.7458673"
                           y3="6.30949"
                           yFract="0.74756991"
                           z3="6.35273"
                           zFract="0.28590144"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31901"
                           xFract="0.74869787"
                           y3="0.02388"
                           yFract="0.00282938"
                           z3="8.45138"
                           zFract="0.38035014"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01274"
                           xFract="0.00150948"
                           y3="0.02789"
                           yFract="0.0033045"
                           z3="6.31444"
                           zFract="0.28417822"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32668"
                           xFract="0.74960664"
                           y3="4.22709"
                           yFract="0.50084005"
                           z3="4.18862"
                           zFract="0.18850675"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11248"
                           xFract="0.25029384"
                           y3="6.33413"
                           yFract="0.75048934"
                           z3="6.37727"
                           zFract="0.28700585"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21258"
                           xFract="0.49912085"
                           y3="2.10809"
                           yFract="0.2497737"
                           z3="8.59469"
                           zFract="0.38679973"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20617"
                           xFract="0.49836137"
                           y3="2.1161"
                           yFract="0.25072275"
                           z3="4.16462"
                           zFract="0.18742664"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01707"
                           xFract="0.00202251"
                           y3="2.10576"
                           yFract="0.24949763"
                           z3="4.21159"
                           zFract="0.1895405"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11778"
                           xFract="0.2509218"
                           y3="0.01698"
                           yFract="0.00201185"
                           z3="4.22924"
                           zFract="0.19033483"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12571"
                           xFract="0.25186137"
                           y3="4.22363"
                           yFract="0.50043009"
                           z3="4.21901"
                           zFract="0.18987444"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01304"
                           xFract="0.00154502"
                           y3="6.3233"
                           yFract="0.74920616"
                           z3="4.24699"
                           zFract="0.19113366"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32401"
                           xFract="0.74929028"
                           y3="4.2134"
                           yFract="0.49921801"
                           z3="8.51607"
                           zFract="0.38326148"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30272"
                           xFract="0.74676777"
                           y3="2.12787"
                           yFract="0.2521173"
                           z3="6.34976"
                           zFract="0.28576778"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22468"
                           xFract="0.5005545"
                           y3="4.19413"
                           yFract="0.49693483"
                           z3="6.37264"
                           zFract="0.28679748"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32478"
                           xFract="0.74938152"
                           y3="0.00711"
                           yFract="0.00084242"
                           z3="4.25201"
                           zFract="0.19135959"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00572"
                           xFract="-0.00067773"
                           y3="4.20431"
                           yFract="0.498141"
                           z3="6.36992"
                           zFract="0.28667507"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21065"
                           xFract="0.49889218"
                           y3="0.02318"
                           yFract="0.00274645"
                           z3="6.37503"
                           zFract="0.28690504"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.06934"
                           xFract="0.00821564"
                           y3="2.09018"
                           yFract="0.24765166"
                           z3="6.33282"
                           zFract="0.2850054"/>
                     <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="2.08505"
                           xFract="0.24704384"
                           y3="0.1240"
                           yFract="0.01469194"
                           z3="6.35532"
                           zFract="0.286018"/>
                     <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="-0.01716"
                           xFract="-0.00203318"
                           y3="-0.09504"
                           yFract="-0.01126066"
                           z3="4.21334"
                           zFract="0.18961926"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01424"
                           xFract="0.0016872"
                           y3="0.00514"
                           yFract="0.000609"
                           z3="8.4801"
                           zFract="0.38164266"/>
                     <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="2.14387"
                           xFract="0.25401303"
                           y3="2.12196"
                           yFract="0.25141706"
                           z3="4.22293"
                           zFract="0.19005086"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1004"
                           xFract="0.24886256"
                           y3="2.10257"
                           yFract="0.24911967"
                           z3="8.42644"
                           zFract="0.37922772"/>
                     <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="4.14614"
                           xFract="0.49124882"
                           y3="2.11134"
                           yFract="0.25015877"
                           z3="6.18521"
                           zFract="0.27836229"/>
                     <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="6.36682"
                           xFract="0.75436256"
                           y3="0.01137"
                           yFract="0.00134716"
                           z3="6.39437"
                           zFract="0.28777543"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.2260"
                           xFract="0.5007109"
                           y3="-0.21112"
                           yFract="-0.02501422"
                           z3="4.24131"
                           zFract="0.19087804"/>
                     <atom elementType="O"
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                           x3="4.21388"
                           xFract="0.49927488"
                           y3="-0.0067"
                           yFract="-0.00079384"
                           z3="8.51302"
                           zFract="0.38312421"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21176"
                           xFract="0.4990237"
                           y3="6.3322"
                           yFract="0.75026066"
                           z3="8.45468"
                           zFract="0.38049865"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23028"
                           xFract="0.50121801"
                           y3="6.31465"
                           yFract="0.74818128"
                           z3="4.23217"
                           zFract="0.1904667"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11847"
                           xFract="0.25100355"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="6.35029"
                           zFract="0.28579163"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00786"
                           xFract="0.00093128"
                           y3="2.09671"
                           yFract="0.24842536"
                           z3="8.47503"
                           zFract="0.38141449"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00103"
                           xFract="0.00012204"
                           y3="6.32669"
                           yFract="0.74960782"
                           z3="8.42664"
                           zFract="0.37923672"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13371"
                           xFract="0.25280924"
                           y3="4.19791"
                           yFract="0.4973827"
                           z3="8.45027"
                           zFract="0.38030018"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12663"
                           xFract="0.25197038"
                           y3="0.01243"
                           yFract="0.00147275"
                           z3="8.44514"
                           zFract="0.38006931"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29793"
                           xFract="0.74620024"
                           y3="6.30752"
                           yFract="0.74733649"
                           z3="6.35692"
                           zFract="0.28609001"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31927"
                           xFract="0.74872867"
                           y3="0.0279"
                           yFract="0.00330569"
                           z3="8.46444"
                           zFract="0.38093789"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00792"
                           xFract="0.00093839"
                           y3="0.02327"
                           yFract="0.00275711"
                           z3="6.32093"
                           zFract="0.2844703"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33083"
                           xFract="0.75009834"
                           y3="4.23313"
                           yFract="0.50155569"
                           z3="4.20605"
                           zFract="0.18929118"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11134"
                           xFract="0.25015877"
                           y3="6.33023"
                           yFract="0.75002725"
                           z3="6.37059"
                           zFract="0.28670522"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21911"
                           xFract="0.49989455"
                           y3="2.11088"
                           yFract="0.25010427"
                           z3="8.60489"
                           zFract="0.38725878"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20379"
                           xFract="0.49807938"
                           y3="2.11538"
                           yFract="0.25063744"
                           z3="4.17009"
                           zFract="0.18767282"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01443"
                           xFract="0.00170972"
                           y3="2.1131"
                           yFract="0.2503673"
                           z3="4.21469"
                           zFract="0.18968002"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12257"
                           xFract="0.25148934"
                           y3="0.01336"
                           yFract="0.00158294"
                           z3="4.23041"
                           zFract="0.19038749"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1288"
                           xFract="0.25222749"
                           y3="4.23229"
                           yFract="0.50145616"
                           z3="4.22656"
                           zFract="0.19021422"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01951"
                           xFract="0.00231161"
                           y3="6.32029"
                           yFract="0.74884953"
                           z3="4.24543"
                           zFract="0.19106346"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3242"
                           xFract="0.7493128"
                           y3="4.20944"
                           yFract="0.49874882"
                           z3="8.52863"
                           zFract="0.38382673"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29581"
                           xFract="0.74594905"
                           y3="2.12456"
                           yFract="0.25172512"
                           z3="6.35718"
                           zFract="0.28610171"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22586"
                           xFract="0.50069431"
                           y3="4.18723"
                           yFract="0.4961173"
                           z3="6.37744"
                           zFract="0.2870135"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32519"
                           xFract="0.74943009"
                           y3="0.00922"
                           yFract="0.00109242"
                           z3="4.25342"
                           zFract="0.19142304"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0074"
                           xFract="-0.00087678"
                           y3="4.20439"
                           yFract="0.49815047"
                           z3="6.37333"
                           zFract="0.28682853"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21826"
                           xFract="0.49979384"
                           y3="0.03143"
                           yFract="0.00372393"
                           z3="6.38045"
                           zFract="0.28714896"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.07308"
                           xFract="0.00865877"
                           y3="2.08764"
                           yFract="0.24735071"
                           z3="6.31958"
                           zFract="0.28440954"/>
                     <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="2.08368"
                           xFract="0.24688152"
                           y3="0.13926"
                           yFract="0.0165"
                           z3="6.36649"
                           zFract="0.2865207"/>
                     <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="-0.00811"
                           xFract="-0.0009609"
                           y3="-0.11762"
                           yFract="-0.01393602"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01438"
                           xFract="0.00170379"
                           y3="-0.00576"
                           yFract="-0.00068246"
                           z3="8.4877"
                           zFract="0.3819847"/>
                     <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="2.1408"
                           xFract="0.25364929"
                           y3="2.13749"
                           yFract="0.25325711"
                           z3="4.20488"
                           zFract="0.18923852"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10939"
                           xFract="0.24992773"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="8.45715"
                           zFract="0.38060981"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                           xFract="0.49049763"
                           y3="2.11479"
                           yFract="0.25056754"
                           z3="6.16587"
                           zFract="0.2774919"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75363389"
                           y3="0.0031"
                           yFract="0.0003673"
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                           zFract="0.28825338"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49913981"
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                           yFract="0.00057109"
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                           zFract="0.38338569"/>
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                           yFract="0.2500"
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                           xFract="0.5000"
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" 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>
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                           id="a1"
                           x3="4.21153"
                           xFract="0.49899645"
                           y3="6.33021"
                           yFract="0.75002488"
                           z3="8.46317"
                           zFract="0.38088074"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22891"
                           xFract="0.50105569"
                           y3="6.3320"
                           yFract="0.75023697"
                           z3="4.23952"
                           zFract="0.19079748"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11387"
                           xFract="0.25045853"
                           y3="2.10292"
                           yFract="0.24916114"
                           z3="6.35818"
                           zFract="0.28614671"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01124"
                           xFract="0.00133175"
                           y3="2.0957"
                           yFract="0.24830569"
                           z3="8.48098"
                           zFract="0.38168227"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00053"
                           xFract="0.0000628"
                           y3="6.32712"
                           yFract="0.74965877"
                           z3="8.43694"
                           zFract="0.37970027"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.13197"
                           xFract="0.25260308"
                           y3="4.19679"
                           yFract="0.49725"
                           z3="8.45575"
                           zFract="0.3805468"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12386"
                           xFract="0.25164218"
                           y3="0.01262"
                           yFract="0.00149526"
                           z3="8.44696"
                           zFract="0.38015122"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29891"
                           xFract="0.74631635"
                           y3="6.3112"
                           yFract="0.74777251"
                           z3="6.36258"
                           zFract="0.28634473"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32135"
                           xFract="0.74897512"
                           y3="0.02489"
                           yFract="0.00294905"
                           z3="8.47229"
                           zFract="0.38129118"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00851"
                           xFract="0.00100829"
                           y3="0.01667"
                           yFract="0.00197512"
                           z3="6.32942"
                           zFract="0.28485239"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33286"
                           xFract="0.75033886"
                           y3="4.23687"
                           yFract="0.50199882"
                           z3="4.21114"
                           zFract="0.18952025"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10721"
                           xFract="0.24966943"
                           y3="6.32846"
                           yFract="0.74981754"
                           z3="6.37062"
                           zFract="0.28670657"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21809"
                           xFract="0.4997737"
                           y3="2.11143"
                           yFract="0.25016943"
                           z3="8.61178"
                           zFract="0.38756886"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20151"
                           xFract="0.49780924"
                           y3="2.1164"
                           yFract="0.25075829"
                           z3="4.1623"
                           zFract="0.18732223"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01355"
                           xFract="0.00160545"
                           y3="2.11652"
                           yFract="0.25077251"
                           z3="4.21219"
                           zFract="0.18956751"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12059"
                           xFract="0.25125474"
                           y3="0.01212"
                           yFract="0.00143602"
                           z3="4.23325"
                           zFract="0.1905153"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12968"
                           xFract="0.25233175"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="4.22943"
                           zFract="0.19034338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02199"
                           xFract="0.00260545"
                           y3="6.3226"
                           yFract="0.74912322"
                           z3="4.24778"
                           zFract="0.19116922"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32473"
                           xFract="0.74937559"
                           y3="4.21148"
                           yFract="0.49899052"
                           z3="8.53454"
                           zFract="0.38409271"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29489"
                           xFract="0.74584005"
                           y3="2.12361"
                           yFract="0.25161256"
                           z3="6.3614"
                           zFract="0.28629163"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22289"
                           xFract="0.50034242"
                           y3="4.18724"
                           yFract="0.49611848"
                           z3="6.38311"
                           zFract="0.28726868"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32505"
                           xFract="0.74941351"
                           y3="0.00784"
                           yFract="0.00092891"
                           z3="4.25331"
                           zFract="0.19141809"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00443"
                           xFract="-0.00052488"
                           y3="4.20728"
                           yFract="0.49849289"
                           z3="6.37579"
                           zFract="0.28693924"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21926"
                           xFract="0.49991232"
                           y3="0.0297"
                           yFract="0.00351896"
                           z3="6.38357"
                           zFract="0.28728938"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a17 a74" order="S"/>
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                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.20986"
                           xFract="0.49879858"
                           y3="6.32884"
                           yFract="0.74986256"
                           z3="8.47336"
                           zFract="0.38133933"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2281"
                           xFract="0.50095972"
                           y3="6.32657"
                           yFract="0.7495936"
                           z3="4.24757"
                           zFract="0.19115977"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11047"
                           xFract="0.25005569"
                           y3="2.10218"
                           yFract="0.24907346"
                           z3="6.37019"
                           zFract="0.28668722"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01433"
                           xFract="0.00169787"
                           y3="2.09641"
                           yFract="0.24838981"
                           z3="8.48918"
                           zFract="0.38205131"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00142"
                           xFract="0.00016825"
                           y3="6.32625"
                           yFract="0.74955569"
                           z3="8.45199"
                           zFract="0.38037759"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12914"
                           xFract="0.25226777"
                           y3="4.19645"
                           yFract="0.49720972"
                           z3="8.46208"
                           zFract="0.38083168"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12284"
                           xFract="0.25152133"
                           y3="0.01325"
                           yFract="0.00156991"
                           z3="8.45036"
                           zFract="0.38030423"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29814"
                           xFract="0.74622512"
                           y3="6.31454"
                           yFract="0.74816825"
                           z3="6.37236"
                           zFract="0.28678488"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32155"
                           xFract="0.74899882"
                           y3="0.02254"
                           yFract="0.00267062"
                           z3="8.48228"
                           zFract="0.38174077"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01059"
                           xFract="0.00125474"
                           y3="0.01214"
                           yFract="0.00143839"
                           z3="6.33894"
                           zFract="0.28528083"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33328"
                           xFract="0.75038863"
                           y3="4.2423"
                           yFract="0.50264218"
                           z3="4.21547"
                           zFract="0.18971512"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1027"
                           xFract="0.24913507"
                           y3="6.32584"
                           yFract="0.74950711"
                           z3="6.37459"
                           zFract="0.28688524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21586"
                           xFract="0.49950948"
                           y3="2.11065"
                           yFract="0.25007701"
                           z3="8.62165"
                           zFract="0.38801305"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19822"
                           xFract="0.49741943"
                           y3="2.1195"
                           yFract="0.25112559"
                           z3="4.15512"
                           zFract="0.1869991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01321"
                           xFract="0.00156517"
                           y3="2.11918"
                           yFract="0.25108768"
                           z3="4.2083"
                           zFract="0.18939244"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11371"
                           xFract="0.25043957"
                           y3="0.01296"
                           yFract="0.00153555"
                           z3="4.23783"
                           zFract="0.19072142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13189"
                           xFract="0.2525936"
                           y3="4.2271"
                           yFract="0.50084123"
                           z3="4.23171"
                           zFract="0.19044599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02362"
                           xFract="0.00279858"
                           y3="6.32482"
                           yFract="0.74938626"
                           z3="4.25019"
                           zFract="0.19127768"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32582"
                           xFract="0.74950474"
                           y3="4.21391"
                           yFract="0.49927844"
                           z3="8.54131"
                           zFract="0.38439739"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29444"
                           xFract="0.74578673"
                           y3="2.12446"
                           yFract="0.25171327"
                           z3="6.36783"
                           zFract="0.28658101"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21877"
                           xFract="0.49985427"
                           y3="4.18839"
                           yFract="0.49625474"
                           z3="6.39002"
                           zFract="0.28757966"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32712"
                           xFract="0.74965877"
                           y3="0.00838"
                           yFract="0.00099289"
                           z3="4.25321"
                           zFract="0.19141359"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00044"
                           xFract="-0.00005213"
                           y3="4.21026"
                           yFract="0.49884597"
                           z3="6.37988"
                           zFract="0.28712331"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21822"
                           xFract="0.4997891"
                           y3="0.02697"
                           yFract="0.0031955"
                           z3="6.39046"
                           zFract="0.28759946"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0782"
                           xFract="0.0092654"
                           y3="2.08895"
                           yFract="0.24750592"
                           z3="6.31236"
                           zFract="0.28408461"/>
                     <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="2.08582"
                           xFract="0.24713507"
                           y3="0.16251"
                           yFract="0.01925474"
                           z3="6.37403"
                           zFract="0.28686004"/>
                     <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="0.01026"
                           xFract="0.00121564"
                           y3="-0.12142"
                           yFract="-0.01438626"
                           z3="4.2374"
                           zFract="0.19070207"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00571"
                           xFract="0.00067654"
                           y3="0.01463"
                           yFract="0.00173341"
                           z3="8.50126"
                           zFract="0.38259496"/>
                     <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="2.12128"
                           xFract="0.25133649"
                           y3="2.17299"
                           yFract="0.25746327"
                           z3="4.19846"
                           zFract="0.18894959"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11005"
                           xFract="0.25000592"
                           y3="2.10466"
                           yFract="0.2493673"
                           z3="8.48564"
                           zFract="0.38189199"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.12894"
                           xFract="0.4892109"
                           y3="2.11093"
                           yFract="0.25011019"
                           z3="6.16826"
                           zFract="0.27759946"/>
                     <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="6.35804"
                           xFract="0.75332227"
                           y3="-0.00195"
                           yFract="-0.00023104"
                           z3="6.41368"
                           zFract="0.28864446"/>
                     <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="4.18758"
                           xFract="0.49615877"
                           y3="-0.18331"
                           yFract="-0.02171919"
                           z3="4.25601"
                           zFract="0.1915396"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21661"
                           xFract="0.49959834"
                           y3="0.01255"
                           yFract="0.00148697"
                           z3="8.53267"
                           zFract="0.38400855"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.29205"
                           xFract="0.74550355"
                           y3="2.05179"
                           yFract="0.24310308"
                           z3="4.20613"
                           zFract="0.18929478"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33317"
                           xFract="0.75037559"
                           y3="2.10946"
                           yFract="0.24993602"
                           z3="8.53646"
                           zFract="0.38417912"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.20915"
                           xFract="0.49871445"
                           y3="6.32869"
                           yFract="0.74984479"
                           z3="8.48945"
                           zFract="0.38206346"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22846"
                           xFract="0.50100237"
                           y3="6.31971"
                           yFract="0.74878081"
                           z3="4.25556"
                           zFract="0.19151935"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11043"
                           xFract="0.25005095"
                           y3="2.10364"
                           yFract="0.24924645"
                           z3="6.38182"
                           zFract="0.28721062"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01229"
                           xFract="0.00145616"
                           y3="2.09972"
                           yFract="0.24878199"
                           z3="8.50002"
                           zFract="0.38253915"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00375"
                           xFract="0.00044431"
                           y3="6.32405"
                           yFract="0.74929502"
                           z3="8.47072"
                           zFract="0.38122052"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12797"
                           xFract="0.25212915"
                           y3="4.19562"
                           yFract="0.49711137"
                           z3="8.47097"
                           zFract="0.38123177"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12595"
                           xFract="0.25188981"
                           y3="0.01524"
                           yFract="0.00180569"
                           z3="8.45811"
                           zFract="0.38065302"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29603"
                           xFract="0.74597512"
                           y3="6.31604"
                           yFract="0.74834597"
                           z3="6.38887"
                           zFract="0.2875279"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31791"
                           xFract="0.74856754"
                           y3="0.02532"
                           yFract="0.0030"
                           z3="8.49289"
                           zFract="0.38221827"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01167"
                           xFract="0.0013827"
                           y3="0.01595"
                           yFract="0.00188981"
                           z3="6.34808"
                           zFract="0.28569217"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33381"
                           xFract="0.75045142"
                           y3="4.2492"
                           yFract="0.50345972"
                           z3="4.2204"
                           zFract="0.18993699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10142"
                           xFract="0.24898341"
                           y3="6.32306"
                           yFract="0.74917773"
                           z3="6.38421"
                           zFract="0.28731818"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="2.10813"
                           yFract="0.24977844"
                           z3="8.63589"
                           zFract="0.38865392"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.1949"
                           xFract="0.49702607"
                           y3="2.12323"
                           yFract="0.25156754"
                           z3="4.1614"
                           zFract="0.18728173"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01323"
                           xFract="0.00156754"
                           y3="2.12127"
                           yFract="0.25133531"
                           z3="4.20748"
                           zFract="0.18935554"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10595"
                           xFract="0.24952014"
                           y3="0.01545"
                           yFract="0.00183057"
                           z3="4.24484"
                           zFract="0.1910369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13296"
                           xFract="0.25272038"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="4.23247"
                           zFract="0.1904802"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02288"
                           xFract="0.0027109"
                           y3="6.32448"
                           yFract="0.74934597"
                           z3="4.25168"
                           zFract="0.19134473"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32606"
                           xFract="0.74953318"
                           y3="4.21361"
                           yFract="0.49924289"
                           z3="8.55017"
                           zFract="0.38479613"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29395"
                           xFract="0.74572867"
                           y3="2.12561"
                           yFract="0.25184953"
                           z3="6.37783"
                           zFract="0.28703105"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21592"
                           xFract="0.49951659"
                           y3="4.18778"
                           yFract="0.49618246"
                           z3="6.40017"
                           zFract="0.28803645"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32804"
                           xFract="0.74976777"
                           y3="0.01268"
                           yFract="0.00150237"
                           z3="4.25693"
                           zFract="0.19158101"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00142"
                           xFract="0.00016825"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="6.38489"
                           zFract="0.28734878"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21662"
                           xFract="0.49959953"
                           y3="0.02495"
                           yFract="0.00295616"
                           z3="6.39953"
                           zFract="0.28800765"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="0.0835"
                           xFract="0.00989336"
                           y3="2.08749"
                           yFract="0.24733294"
                           z3="6.31793"
                           zFract="0.28433528"/>
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                           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="2.08177"
                           xFract="0.24665521"
                           y3="0.17011"
                           yFract="0.02015521"
                           z3="6.38071"
                           zFract="0.28716067"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00311493"
                           y3="-0.11423"
                           yFract="-0.01353436"
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                           zFract="0.19089604"/>
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                           xFract="0.00076066"
                           y3="0.02157"
                           yFract="0.00255569"
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                           zFract="0.38302025"/>
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.24923578"
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.20976"
                           xFract="0.49878673"
                           y3="6.32912"
                           yFract="0.74989573"
                           z3="8.50134"
                           zFract="0.38259856"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22918"
                           xFract="0.50108768"
                           y3="6.32214"
                           yFract="0.74906872"
                           z3="4.25978"
                           zFract="0.19170927"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11199"
                           xFract="0.25023578"
                           y3="2.10474"
                           yFract="0.24937678"
                           z3="6.38683"
                           zFract="0.28743609"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00826"
                           xFract="0.00097867"
                           y3="2.10253"
                           yFract="0.24911493"
                           z3="8.50691"
                           zFract="0.38284923"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00546"
                           xFract="0.00064692"
                           y3="6.32246"
                           yFract="0.74910664"
                           z3="8.48186"
                           zFract="0.38172187"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12863"
                           xFract="0.25220735"
                           y3="4.19463"
                           yFract="0.49699408"
                           z3="8.47715"
                           zFract="0.3815099"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12955"
                           xFract="0.25231635"
                           y3="0.01701"
                           yFract="0.0020154"
                           z3="8.46449"
                           zFract="0.38094014"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29462"
                           xFract="0.74580806"
                           y3="6.31591"
                           yFract="0.74833057"
                           z3="6.40072"
                           zFract="0.28806121"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31422"
                           xFract="0.74813033"
                           y3="0.02966"
                           yFract="0.00351422"
                           z3="8.49852"
                           zFract="0.38247165"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01123"
                           xFract="0.00133057"
                           y3="0.02229"
                           yFract="0.002641"
                           z3="6.35264"
                           zFract="0.28589739"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33467"
                           xFract="0.75055332"
                           y3="4.25339"
                           yFract="0.50395616"
                           z3="4.22372"
                           zFract="0.19008641"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10269"
                           xFract="0.24913389"
                           y3="6.32168"
                           yFract="0.74901422"
                           z3="6.39165"
                           zFract="0.28765302"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21511"
                           xFract="0.49942062"
                           y3="2.10612"
                           yFract="0.24954028"
                           z3="8.64546"
                           zFract="0.38908461"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19336"
                           xFract="0.4968436"
                           y3="2.12503"
                           yFract="0.25178081"
                           z3="4.17255"
                           zFract="0.18778353"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01329"
                           xFract="0.00157464"
                           y3="2.12234"
                           yFract="0.25146209"
                           z3="4.20925"
                           zFract="0.18943519"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10263"
                           xFract="0.24912678"
                           y3="0.01716"
                           yFract="0.00203318"
                           z3="4.24963"
                           zFract="0.19125248"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13249"
                           xFract="0.25266469"
                           y3="4.20786"
                           yFract="0.49856161"
                           z3="4.2322"
                           zFract="0.19046805"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02137"
                           xFract="0.00253199"
                           y3="6.32282"
                           yFract="0.74914929"
                           z3="4.25195"
                           zFract="0.19135689"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32553"
                           xFract="0.74947038"
                           y3="4.21174"
                           yFract="0.49902133"
                           z3="8.55607"
                           zFract="0.38506166"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29351"
                           xFract="0.74567654"
                           y3="2.12588"
                           yFract="0.25188152"
                           z3="6.38482"
                           zFract="0.28734563"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21542"
                           xFract="0.49945735"
                           y3="4.18606"
                           yFract="0.49597867"
                           z3="6.40735"
                           zFract="0.28835959"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32721"
                           xFract="0.74966943"
                           y3="0.01666"
                           yFract="0.00197393"
                           z3="4.26123"
                           zFract="0.19177453"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00089"
                           xFract="0.00010545"
                           y3="4.20924"
                           yFract="0.49872512"
                           z3="6.38774"
                           zFract="0.28747705"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21605"
                           xFract="0.49953199"
                           y3="0.02456"
                           yFract="0.00290995"
                           z3="6.40468"
                           zFract="0.28823942"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.08773"
                           xFract="0.01039455"
                           y3="2.08611"
                           yFract="0.24716943"
                           z3="6.32459"
                           zFract="0.28463501"/>
                     <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="2.07727"
                           xFract="0.24612204"
                           y3="0.17189"
                           yFract="0.02036611"
                           z3="6.38567"
                           zFract="0.28738389"/>
                     <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="0.03735"
                           xFract="0.00442536"
                           y3="-0.10869"
                           yFract="-0.01287796"
                           z3="4.24319"
                           zFract="0.19096265"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00994"
                           xFract="0.00117773"
                           y3="0.02149"
                           yFract="0.00254621"
                           z3="8.51671"
                           zFract="0.38329028"/>
                     <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="2.09206"
                           xFract="0.24787441"
                           y3="2.22255"
                           yFract="0.26333531"
                           z3="4.20292"
                           zFract="0.18915032"/>
                     <atom elementType="O"
                           id="a50"
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                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21087"
                           xFract="0.49891825"
                           y3="6.32882"
                           yFract="0.74986019"
                           z3="8.51376"
                           zFract="0.38315752"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2260"
                           xFract="0.5007109"
                           y3="6.32392"
                           yFract="0.74927962"
                           z3="4.26186"
                           zFract="0.19180288"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10292"
                           xFract="0.24916114"
                           y3="2.09765"
                           yFract="0.24853673"
                           z3="6.39062"
                           zFract="0.28760666"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00884"
                           xFract="0.00104739"
                           y3="2.09672"
                           yFract="0.24842654"
                           z3="8.5116"
                           zFract="0.38306031"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00659"
                           xFract="0.00078081"
                           y3="6.32601"
                           yFract="0.74952725"
                           z3="8.48668"
                           zFract="0.38193879"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12964"
                           xFract="0.25232701"
                           y3="4.19233"
                           yFract="0.49672156"
                           z3="8.48752"
                           zFract="0.3819766"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.1255"
                           xFract="0.25183649"
                           y3="0.0165"
                           yFract="0.00195498"
                           z3="8.47435"
                           zFract="0.38138389"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.2999"
                           xFract="0.74643365"
                           y3="6.31689"
                           yFract="0.74844668"
                           z3="6.41335"
                           zFract="0.28862961"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31831"
                           xFract="0.74861493"
                           y3="0.02888"
                           yFract="0.0034218"
                           z3="8.50376"
                           zFract="0.38270747"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01033"
                           xFract="0.00122393"
                           y3="0.02352"
                           yFract="0.00278673"
                           z3="6.35897"
                           zFract="0.28618227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33019"
                           xFract="0.75002251"
                           y3="4.25637"
                           yFract="0.50430924"
                           z3="4.2269"
                           zFract="0.19022952"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10373"
                           xFract="0.24925711"
                           y3="6.32168"
                           yFract="0.74901422"
                           z3="6.40079"
                           zFract="0.28806436"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21318"
                           xFract="0.49919194"
                           y3="2.10602"
                           yFract="0.24952844"
                           z3="8.65501"
                           zFract="0.3895144"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19471"
                           xFract="0.49700355"
                           y3="2.12605"
                           yFract="0.25190166"
                           z3="4.17872"
                           zFract="0.18806121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01274"
                           xFract="0.00150948"
                           y3="2.12309"
                           yFract="0.25155095"
                           z3="4.21649"
                           zFract="0.18976103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10499"
                           xFract="0.2494064"
                           y3="0.01361"
                           yFract="0.00161256"
                           z3="4.25321"
                           zFract="0.19141359"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.13114"
                           xFract="0.25250474"
                           y3="4.20736"
                           yFract="0.49850237"
                           z3="4.23326"
                           zFract="0.19051575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02002"
                           xFract="0.00237204"
                           y3="6.32736"
                           yFract="0.7496872"
                           z3="4.25771"
                           zFract="0.19161611"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32364"
                           xFract="0.74924645"
                           y3="4.21135"
                           yFract="0.49897512"
                           z3="8.56451"
                           zFract="0.38544149"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29461"
                           xFract="0.74580687"
                           y3="2.12489"
                           yFract="0.25176422"
                           z3="6.3874"
                           zFract="0.28746175"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2165"
                           xFract="0.49958531"
                           y3="4.18696"
                           yFract="0.49608531"
                           z3="6.41322"
                           zFract="0.28862376"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32369"
                           xFract="0.74925237"
                           y3="0.0146"
                           yFract="0.00172986"
                           z3="4.26916"
                           zFract="0.19213141"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00121"
                           xFract="-0.00014336"
                           y3="4.2094"
                           yFract="0.49874408"
                           z3="6.39139"
                           zFract="0.28764131"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21654"
                           xFract="0.49959005"
                           y3="0.0242"
                           yFract="0.0028673"
                           z3="6.40773"
                           zFract="0.28837669"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.09185"
                           xFract="0.0108827"
                           y3="2.09169"
                           yFract="0.24783057"
                           z3="6.33685"
                           zFract="0.28518677"/>
                     <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="2.08166"
                           xFract="0.24664218"
                           y3="0.16638"
                           yFract="0.01971327"
                           z3="6.3858"
                           zFract="0.28738974"/>
                     <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="0.04618"
                           xFract="0.00547156"
                           y3="-0.1157"
                           yFract="-0.01370853"
                           z3="4.24199"
                           zFract="0.19090864"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01355"
                           xFract="0.00160545"
                           y3="0.02087"
                           yFract="0.00247275"
                           z3="8.52355"
                           zFract="0.38359811"/>
                     <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="2.08675"
                           xFract="0.24724526"
                           y3="2.23144"
                           yFract="0.26438863"
                           z3="4.20353"
                           zFract="0.18917777"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09455"
                           xFract="0.24816943"
                           y3="2.10119"
                           yFract="0.24895616"
                           z3="8.51011"
                           zFract="0.38299325"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.48676777"
                           y3="2.1092"
                           yFract="0.24990521"
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                           zFract="0.27842709"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75406754"
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                           zFract="0.28984743"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500936"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.01669668"
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                           yFract="0.51379739"
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                           zFract="0.19188119"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a40 a43" 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>
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                           id="a1"
                           x3="4.20975"
                           xFract="0.49878555"
                           y3="6.32914"
                           yFract="0.7498981"
                           z3="8.51643"
                           zFract="0.38327768"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22623"
                           xFract="0.50073815"
                           y3="6.3162"
                           yFract="0.74836493"
                           z3="4.26414"
                           zFract="0.19190549"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10777"
                           xFract="0.24973578"
                           y3="2.10838"
                           yFract="0.24980806"
                           z3="6.39097"
                           zFract="0.28762241"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.01107"
                           xFract="0.00131161"
                           y3="2.0962"
                           yFract="0.24836493"
                           z3="8.51411"
                           zFract="0.38317327"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00809"
                           xFract="0.00095853"
                           y3="6.32588"
                           yFract="0.74951185"
                           z3="8.48732"
                           zFract="0.3819676"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12818"
                           xFract="0.25215403"
                           y3="4.19209"
                           yFract="0.49669313"
                           z3="8.4937"
                           zFract="0.38225473"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12405"
                           xFract="0.25166469"
                           y3="0.01454"
                           yFract="0.00172275"
                           z3="8.48052"
                           zFract="0.38166157"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30157"
                           xFract="0.74663152"
                           y3="6.31657"
                           yFract="0.74840877"
                           z3="6.41685"
                           zFract="0.28878713"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32048"
                           xFract="0.74887204"
                           y3="0.02783"
                           yFract="0.00329739"
                           z3="8.50859"
                           zFract="0.38292484"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01117"
                           xFract="0.00132346"
                           y3="0.02043"
                           yFract="0.00242062"
                           z3="6.36059"
                           zFract="0.28625518"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3279"
                           xFract="0.74975118"
                           y3="4.25862"
                           yFract="0.50457583"
                           z3="4.22846"
                           zFract="0.19029973"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10507"
                           xFract="0.24941588"
                           y3="6.3203"
                           yFract="0.74885071"
                           z3="6.40663"
                           zFract="0.28832718"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21165"
                           xFract="0.49901066"
                           y3="2.10676"
                           yFract="0.24961611"
                           z3="8.65832"
                           zFract="0.38966337"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19531"
                           xFract="0.49707464"
                           y3="2.12708"
                           yFract="0.2520237"
                           z3="4.17774"
                           zFract="0.1880171"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0127"
                           xFract="0.00150474"
                           y3="2.12407"
                           yFract="0.25166706"
                           z3="4.21991"
                           zFract="0.18991494"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10537"
                           xFract="0.24945142"
                           y3="0.00829"
                           yFract="0.00098223"
                           z3="4.25249"
                           zFract="0.19138119"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12996"
                           xFract="0.25236493"
                           y3="4.20429"
                           yFract="0.49813863"
                           z3="4.23558"
                           zFract="0.19062016"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01974"
                           xFract="0.00233886"
                           y3="6.32568"
                           yFract="0.74948815"
                           z3="4.26212"
                           zFract="0.19181458"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32386"
                           xFract="0.74927251"
                           y3="4.2115"
                           yFract="0.49899289"
                           z3="8.57053"
                           zFract="0.38571242"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29336"
                           xFract="0.74565877"
                           y3="2.12762"
                           yFract="0.25208768"
                           z3="6.38742"
                           zFract="0.28746265"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21569"
                           xFract="0.49948934"
                           y3="4.18853"
                           yFract="0.49627133"
                           z3="6.41567"
                           zFract="0.28873402"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32087"
                           xFract="0.74891825"
                           y3="0.0143"
                           yFract="0.00169431"
                           z3="4.27162"
                           zFract="0.19224212"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00183"
                           xFract="-0.00021682"
                           y3="4.21211"
                           yFract="0.49906517"
                           z3="6.39515"
                           zFract="0.28781053"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21671"
                           xFract="0.49961019"
                           y3="0.02405"
                           yFract="0.00284953"
                           z3="6.41131"
                           zFract="0.2885378"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
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                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
                     <bond atomRefs2="a18 a63" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" 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="4.20878"
                           xFract="0.49867062"
                           y3="6.33005"
                           yFract="0.75000592"
                           z3="8.51622"
                           zFract="0.38326823"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22472"
                           xFract="0.50055924"
                           y3="6.31914"
                           yFract="0.74871327"
                           z3="4.26636"
                           zFract="0.1920054"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11188"
                           xFract="0.25022275"
                           y3="2.10408"
                           yFract="0.24929858"
                           z3="6.3908"
                           zFract="0.28761476"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0119"
                           xFract="0.00140995"
                           y3="2.09694"
                           yFract="0.24845261"
                           z3="8.51518"
                           zFract="0.38322142"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00891"
                           xFract="0.00105569"
                           y3="6.32476"
                           yFract="0.74937915"
                           z3="8.48788"
                           zFract="0.3819928"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12701"
                           xFract="0.2520154"
                           y3="4.19267"
                           yFract="0.49676185"
                           z3="8.49976"
                           zFract="0.38252745"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.12475"
                           xFract="0.25174763"
                           y3="0.01305"
                           yFract="0.00154621"
                           z3="8.4836"
                           zFract="0.38180018"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30016"
                           xFract="0.74646445"
                           y3="6.31691"
                           yFract="0.74844905"
                           z3="6.4175"
                           zFract="0.28881638"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32102"
                           xFract="0.74893602"
                           y3="0.02819"
                           yFract="0.00334005"
                           z3="8.51271"
                           zFract="0.38311026"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01229"
                           xFract="0.00145616"
                           y3="0.01939"
                           yFract="0.00229739"
                           z3="6.36118"
                           zFract="0.28628173"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32764"
                           xFract="0.74972038"
                           y3="4.26041"
                           yFract="0.50478791"
                           z3="4.22942"
                           zFract="0.19034293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1065"
                           xFract="0.24958531"
                           y3="6.31967"
                           yFract="0.74877607"
                           z3="6.41128"
                           zFract="0.28853645"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21159"
                           xFract="0.49900355"
                           y3="2.10717"
                           yFract="0.24966469"
                           z3="8.66021"
                           zFract="0.38974842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19566"
                           xFract="0.49711611"
                           y3="2.12719"
                           yFract="0.25203673"
                           z3="4.17699"
                           zFract="0.18798335"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01251"
                           xFract="0.00148223"
                           y3="2.12486"
                           yFract="0.25176066"
                           z3="4.22288"
                           zFract="0.1900486"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10378"
                           xFract="0.24926303"
                           y3="0.00191"
                           yFract="0.0002263"
                           z3="4.25201"
                           zFract="0.19135959"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.12808"
                           xFract="0.25214218"
                           y3="4.20063"
                           yFract="0.49770498"
                           z3="4.23657"
                           zFract="0.19066472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.02007"
                           xFract="0.00237796"
                           y3="6.32444"
                           yFract="0.74934123"
                           z3="4.26507"
                           zFract="0.19194734"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3243"
                           xFract="0.74932464"
                           y3="4.21146"
                           yFract="0.49898815"
                           z3="8.57602"
                           zFract="0.3859595"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29195"
                           xFract="0.74549171"
                           y3="2.1307"
                           yFract="0.25245261"
                           z3="6.38841"
                           zFract="0.2875072"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.21588"
                           xFract="0.49951185"
                           y3="4.19061"
                           yFract="0.49651777"
                           z3="6.41895"
                           zFract="0.28888164"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31781"
                           xFract="0.74855569"
                           y3="0.01545"
                           yFract="0.00183057"
                           z3="4.27281"
                           zFract="0.19229568"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00368"
                           xFract="-0.00043602"
                           y3="4.21454"
                           yFract="0.49935308"
                           z3="6.39879"
                           zFract="0.28797435"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21563"
                           xFract="0.49948223"
                           y3="0.02395"
                           yFract="0.00283768"
                           z3="6.41546"
                           zFract="0.28872457"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.08907"
                           xFract="0.01055332"
                           y3="2.09389"
                           yFract="0.24809123"
                           z3="6.35207"
                           zFract="0.28587174"/>
                     <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="2.08185"
                           xFract="0.24666469"
                           y3="0.15222"
                           yFract="0.01803555"
                           z3="6.38726"
                           zFract="0.28745545"/>
                     <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="0.05198"
                           xFract="0.00615877"
                           y3="-0.12191"
                           yFract="-0.01444431"
                           z3="4.24771"
                           zFract="0.19116607"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01133"
                           xFract="0.00134242"
                           y3="0.01617"
                           yFract="0.00191588"
                           z3="8.5284"
                           zFract="0.38381638"/>
                     <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="2.09037"
                           xFract="0.24767417"
                           y3="2.22796"
                           yFract="0.2639763"
                           z3="4.20651"
                           zFract="0.18931188"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09618"
                           xFract="0.24836256"
                           y3="2.09925"
                           yFract="0.2487263"
                           z3="8.51535"
                           zFract="0.38322907"/>
                     <atom elementType="O"
                           id="a51"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.11177"
                           xFract="0.48717654"
                           y3="2.11138"
                           yFract="0.25016351"
                           z3="6.19113"
                           zFract="0.27862871"/>
                     <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="6.35892"
                           xFract="0.75342654"
                           y3="0.01077"
                           yFract="0.00127607"
                           z3="6.44488"
                           zFract="0.2900486"/>
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                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.12201"
                           xFract="0.48838981"
                           y3="-0.19247"
                           yFract="-0.0228045"
                           z3="4.27073"
                           zFract="0.19220207"/>
                     <atom elementType="O"
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                           x3="4.21335"
                           xFract="0.49921209"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="8.56665"
                           zFract="0.3855378"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.32562"
                           xFract="0.74948104"
                           y3="2.02674"
                           yFract="0.24013507"
                           z3="4.2257"
                           zFract="0.19017552"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34559"
                           xFract="0.75184716"
                           y3="2.10775"
                           yFract="0.24973341"
                           z3="8.55026"
                           zFract="0.38480018"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.02809"
                           xFract="-0.0033282"
                           y3="6.36314"
                           yFract="0.75392654"
                           z3="6.43783"
                           zFract="0.28973132"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.33014"
                           yFract="0.75001659"
                           z3="8.5162"
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                           xFract="0.50054147"
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                           yFract="0.74874645"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="4.2200"
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                           y3="2.10367"
                           yFract="0.24925"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           zFract="0.38322592"/>
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                           y3="6.32465"
                           yFract="0.74936611"
                           z3="8.48793"
                           zFract="0.38199505"/>
                     <atom elementType="Mg"
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                           xFract="0.25200237"
                           y3="4.19273"
                           yFract="0.49676896"
                           z3="8.50034"
                           zFract="0.38255356"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.1100"
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                           z3="2.10979"
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                           xFract="0.25175592"
                           y3="0.0129"
                           yFract="0.00152844"
                           z3="8.4839"
                           zFract="0.38181368"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.30002"
                           xFract="0.74644787"
                           y3="6.31694"
                           yFract="0.74845261"
                           z3="6.41756"
                           zFract="0.28881908"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.74894194"
                           y3="0.02822"
                           yFract="0.0033436"
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                           zFract="0.38312826"/>
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                           xFract="0.00146919"
                           y3="0.01929"
                           yFract="0.00228555"
                           z3="6.36124"
                           zFract="0.28628443"/>
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                           xFract="0.74971801"
                           y3="4.26058"
                           yFract="0.50480806"
                           z3="4.22951"
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                           y3="6.31961"
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                           xFract="0.49900237"
                           y3="2.10721"
                           yFract="0.24966943"
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                           y3="2.12721"
                           yFract="0.2520391"
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                           y3="2.12494"
                           yFract="0.25177014"
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                           xFract="0.24924408"
                           y3="0.00129"
                           yFract="0.00015284"
                           z3="4.25196"
                           zFract="0.19135734"/>
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                           xFract="0.25212085"
                           y3="4.20027"
                           yFract="0.49766232"
                           z3="4.23667"
                           zFract="0.19066922"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0201"
                           xFract="0.00238152"
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                     <bond atomRefs2="a7 a55" order="S"/>
                     <bond atomRefs2="a8 a51" order="S"/>
                     <bond atomRefs2="a8 a58" order="S"/>
                     <bond atomRefs2="a8 a55" order="S"/>
                     <bond atomRefs2="a8 a75" order="S"/>
                     <bond atomRefs2="a8 a48" order="S"/>
                     <bond atomRefs2="a9 a78" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a9 a75" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a10 a42" order="S"/>
                     <bond atomRefs2="a10 a47" order="S"/>
                     <bond atomRefs2="a10 a50" order="S"/>
                     <bond atomRefs2="a10 a67" order="S"/>
                     <bond atomRefs2="a11 a67" order="S"/>
                     <bond atomRefs2="a11 a62" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a64" order="S"/>
                     <bond atomRefs2="a12 a67" order="S"/>
                     <bond atomRefs2="a12 a70" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a35" order="S"/>
                     <bond atomRefs2="a12 a77" order="S"/>
                     <bond atomRefs2="a13 a46" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a14 a59" order="S"/>
                     <bond atomRefs2="a14 a51" order="S"/>
                     <bond atomRefs2="a14 a58" order="S"/>
                     <bond atomRefs2="a14 a53" order="S"/>
                     <bond atomRefs2="a14 a73" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a39" order="S"/>
                     <bond atomRefs2="a15 a57" order="S"/>
                     <bond atomRefs2="a16 a48" order="S"/>
                     <bond atomRefs2="a16 a43" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
                     <bond atomRefs2="a18 a63" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a76" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.005 -0.007 0.012 0.014 -0.001 0.000 0.011 0.012 0.009 0.005 0.005 0.000 -0.001 -0.000 0.000 0.002 0.000 0.001 -0.000 -0.000 -0.005 0.000 0.018 0.005 0.003 -0.002 0.005 -0.005 0.013 -0.004 0.004 -0.001 -0.001 0.002 0.001 -0.002 -0.001 0.002 -0.001 0.001 0.000 0.005 0.005 0.003 0.006 0.003 0.003 0.002 0.006 0.007 0.007 0.002 0.008 0.000 0.012 0.002 0.002 0.011 0.001 0.002 0.007 0.002 0.010 0.003 0.006 -0.001 0.003 0.011 0.000 0.004 0.007 0.002 0.009 -0.001 0.016 0.002 0.002 0.020 -0.001 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.005 0.005 0.011 0.014 -0.003 -0.001 0.014 0.010 0.013 0.005 0.004 0.001 -0.001 0.001 0.001 0.004 0.001 0.003 0.000 -0.000 0.004 0.000 0.009 0.002 0.002 -0.000 -0.003 -0.002 0.006 -0.003 0.008 0.002 -0.001 0.004 0.002 0.005 -0.000 0.004 -0.000 0.003 -0.030 0.112 0.104 0.032 0.052 0.072 0.027 0.007 0.103 0.069 0.113 0.003 0.149 0.004 0.114 0.070 -0.006 0.098 -0.004 -0.011 0.198 0.029 0.174 0.014 0.053 -0.031 0.024 0.139 0.142 0.045 0.195 0.072 0.171 -0.026 0.180 0.000 -0.008 0.272 0.041 0.027</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.231 -0.568 1.300 1.339 1.528 0.866 1.504 1.203 1.438 1.146 0.001 0.000 -0.000 0.001 0.000 0.001 0.001 0.001 -0.000 -0.000 -0.287 0.170 -0.307 -0.110 -0.055 0.490 0.317 0.569 -0.299 0.555 0.010 0.012 -0.002 0.003 0.003 0.019 0.001 0.010 0.001 0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.240 -0.570 1.323 1.367 1.525 0.865 1.529 1.225 1.459 1.156 0.010 0.001 -0.002 0.002 0.001 0.007 0.002 0.005 -0.000 -0.001 -0.288 0.170 -0.280 -0.103 -0.050 0.488 0.318 0.562 -0.281 0.548 0.022 0.012 -0.004 0.010 0.006 0.022 -0.000 0.016 -0.001 0.014 -0.030 0.117 0.109 0.035 0.057 0.075 0.030 0.010 0.109 0.075 0.120 0.005 0.158 0.004 0.126 0.072 -0.004 0.109 -0.003 -0.009 0.205 0.031 0.184 0.017 0.060 -0.032 0.026 0.150 0.142 0.049 0.202 0.075 0.180 -0.027 0.196 0.003 -0.005 0.291 0.041 0.030</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.293</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.915</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.099</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.307</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.65013866</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.64664319</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.64839092</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4956</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1173948E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="4.2094"
                        xFract="0.49874408"
                        y3="6.33025"
                        yFract="0.75002962"
                        z3="8.5164"
                        zFract="0.38327633"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.22259"
                        xFract="0.50030687"
                        y3="6.31635"
                        yFract="0.7483827"
                        z3="4.26594"
                        zFract="0.1919865"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.10907"
                        xFract="0.24988981"
                        y3="2.10481"
                        yFract="0.24938507"
                        z3="6.39248"
                        zFract="0.28769037"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.01142"
                        xFract="0.00135308"
                        y3="2.09717"
                        yFract="0.24847986"
                        z3="8.51506"
                        zFract="0.38321602"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.00808"
                        xFract="0.00095735"
                        y3="6.32462"
                        yFract="0.74936256"
                        z3="8.48933"
                        zFract="0.38205806"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.12707"
                        xFract="0.25202251"
                        y3="4.1928"
                        yFract="0.49677725"
                        z3="8.50375"
                        zFract="0.38270702"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <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="2.12525"
                        xFract="0.25180687"
                        y3="0.0127"
                        yFract="0.00150474"
                        z3="8.4860"
                        zFract="0.38190819"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.29836"
                        xFract="0.74625118"
                        y3="6.31868"
                        yFract="0.74865877"
                        z3="6.41739"
                        zFract="0.28881143"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.32124"
                        xFract="0.74896209"
                        y3="0.02897"
                        yFract="0.00343246"
                        z3="8.51472"
                        zFract="0.38320072"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.01065"
                        xFract="0.00126185"
                        y3="0.02016"
                        yFract="0.00238863"
                        z3="6.36289"
                        zFract="0.28635869"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.32713"
                        xFract="0.74965995"
                        y3="4.26101"
                        yFract="0.504859"
                        z3="4.22931"
                        zFract="0.19033798"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.10657"
                        xFract="0.2495936"
                        y3="6.31868"
                        yFract="0.74865877"
                        z3="6.41385"
                        zFract="0.28865212"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2127"
                        xFract="0.49913507"
                        y3="2.10771"
                        yFract="0.24972867"
                        z3="8.66157"
                        zFract="0.38980963"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.19597"
                        xFract="0.49715284"
                        y3="2.12665"
                        yFract="0.25197275"
                        z3="4.17759"
                        zFract="0.18801035"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.01217"
                        xFract="0.00144194"
                        y3="2.1251"
                        yFract="0.2517891"
                        z3="4.22526"
                        zFract="0.19015572"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.10153"
                        xFract="0.24899645"
                        y3="-0.00314"
                        yFract="-0.00037204"
                        z3="4.2519"
                        zFract="0.19135464"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.12732"
                        xFract="0.25205213"
                        y3="4.20022"
                        yFract="0.4976564"
                        z3="4.23748"
                        zFract="0.19070567"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="0.0207"
                        xFract="0.00245261"
                        y3="6.32556"
                        yFract="0.74947393"
                        z3="4.26677"
                        zFract="0.19202385"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.32439"
                        xFract="0.74933531"
                        y3="4.21209"
                        yFract="0.4990628"
                        z3="8.58011"
                        zFract="0.38614356"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.29143"
                        xFract="0.74543009"
                        y3="2.13157"
                        yFract="0.25255569"
                        z3="6.39064"
                        zFract="0.28760756"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.21538"
                        xFract="0.49945261"
                        y3="4.19199"
                        yFract="0.49668128"
                        z3="6.42243"
                        zFract="0.28903825"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.31605"
                        xFract="0.74834716"
                        y3="0.01612"
                        yFract="0.00190995"
                        z3="4.27399"
                        zFract="0.19234878"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="-0.00426"
                        xFract="-0.00050474"
                        y3="4.21545"
                        yFract="0.4994609"
                        z3="6.40174"
                        zFract="0.28810711"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
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   </module>
</module>
