<?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="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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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="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a31"
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
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                        z3="4.2198002"
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a56" order="S"/>
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                  <bond atomRefs2="a36 a49" order="S"/>
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                  <bond atomRefs2="a37 a60" order="S"/>
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                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a64" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a69" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
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                  <bond atomRefs2="a40 a68" order="S"/>
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                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a71" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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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>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <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">
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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>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a37 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="4.22786"
                           yFract="0.50093128"
                           z3="6.33697"
                           zFract="0.28519217"/>
                     <atom elementType="Ni"
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                           x3="0.00189"
                           xFract="0.00022393"
                           y3="2.10318"
                           yFract="0.24919194"
                           z3="8.43186"
                           zFract="0.37947165"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10591"
                           xFract="0.2495154"
                           y3="4.22356"
                           yFract="0.5004218"
                           z3="4.20397"
                           zFract="0.18919757"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75027725"
                           y3="-0.00524"
                           yFract="-0.00062085"
                           z3="8.43459"
                           zFract="0.37959451"/>
                     <atom elementType="Ni"
                           id="a8"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.23028"
                           yFract="0.50121801"
                           z3="8.42802"
                           zFract="0.37929883"/>
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                           xFract="0.25042062"
                           y3="-0.00079"
                           yFract="-0.0000936"
                           z3="4.22424"
                           zFract="0.19010981"/>
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                           xFract="0.75020379"
                           y3="4.22038"
                           yFract="0.50004502"
                           z3="4.21995"
                           zFract="0.18991674"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.49924882"
                           y3="-0.01384"
                           yFract="-0.00163981"
                           z3="6.33896"
                           zFract="0.28528173"/>
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                           x3="4.20581"
                           xFract="0.49831872"
                           y3="4.23376"
                           yFract="0.50163033"
                           z3="6.33748"
                           zFract="0.28521512"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33556"
                           xFract="0.75065877"
                           y3="2.10305"
                           yFract="0.24917654"
                           z3="6.33434"
                           zFract="0.28507381"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33565"
                           xFract="0.75066943"
                           y3="4.22862"
                           yFract="0.50102133"
                           z3="8.43161"
                           zFract="0.3794604"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.00627"
                           xFract="0.00074289"
                           y3="-0.0105"
                           yFract="-0.00124408"
                           z3="6.33896"
                           zFract="0.28528173"/>
                     <atom elementType="Cu"
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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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                           id="a22"
                           x3="0.0036"
                           xFract="0.00042654"
                           y3="6.33311"
                           yFract="0.75036848"
                           z3="8.47385"
                           zFract="0.38136139"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.32789"
                           xFract="0.74975"
                           y3="-0.00035"
                           yFract="-0.00004147"
                           z3="4.21839"
                           zFract="0.18984653"/>
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                           xFract="0.24979739"
                           y3="-0.00649"
                           yFract="-0.00076896"
                           z3="8.47363"
                           zFract="0.38135149"/>
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                           id="a26"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.10985"
                           xFract="0.24998223"
                           y3="6.33001"
                           yFract="0.75000118"
                           z3="6.34735"
                           zFract="0.28565932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="4.21597"
                           xFract="0.49952251"
                           y3="6.33322"
                           yFract="0.75038152"
                           z3="8.48175"
                           zFract="0.38171692"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.00489"
                           xFract="0.00057938"
                           y3="2.11211"
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                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01205"
                           xFract="0.00142773"
                           y3="4.23603"
                           yFract="0.50189929"
                           z3="6.34464"
                           zFract="0.28553735"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00385"
                           xFract="0.00045616"
                           y3="2.0961"
                           yFract="0.24835308"
                           z3="8.42382"
                           zFract="0.37910981"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10166"
                           xFract="0.24901185"
                           y3="4.22726"
                           yFract="0.50086019"
                           z3="4.18752"
                           zFract="0.18845725"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33477"
                           xFract="0.75056517"
                           y3="-0.01068"
                           yFract="-0.0012654"
                           z3="8.42939"
                           zFract="0.37936049"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10579"
                           xFract="0.24950118"
                           y3="4.24097"
                           yFract="0.5024846"
                           z3="8.41598"
                           zFract="0.37875698"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11724"
                           xFract="0.25085782"
                           y3="-0.00161"
                           yFract="-0.00019076"
                           z3="4.22886"
                           zFract="0.19031773"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33352"
                           xFract="0.75041706"
                           y3="4.22077"
                           yFract="0.50009123"
                           z3="4.2201"
                           zFract="0.18992349"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20707"
                           xFract="0.49846801"
                           y3="-0.02823"
                           yFract="-0.00334479"
                           z3="6.34871"
                           zFract="0.28572052"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19106"
                           xFract="0.49657109"
                           y3="4.24807"
                           yFract="0.50332583"
                           z3="6.34569"
                           zFract="0.28558461"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34133"
                           xFract="0.75134242"
                           y3="2.09582"
                           yFract="0.24831991"
                           z3="6.33927"
                           zFract="0.28529568"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34151"
                           xFract="0.75136374"
                           y3="4.23758"
                           yFract="0.50208294"
                           z3="8.42331"
                           zFract="0.37908686"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01278"
                           xFract="0.00151422"
                           y3="-0.02141"
                           yFract="-0.00253673"
                           z3="6.3487"
                           zFract="0.28572007"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00733"
                           xFract="0.00086848"
                           y3="6.33635"
                           yFract="0.75075237"
                           z3="8.50944"
                           zFract="0.3829631"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32569"
                           xFract="0.74948934"
                           y3="-0.00071"
                           yFract="-0.00008412"
                           z3="4.21693"
                           zFract="0.18978083"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10651"
                           xFract="0.24958649"
                           y3="-0.01324"
                           yFract="-0.00156872"
                           z3="8.50899"
                           zFract="0.38294284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10969"
                           xFract="0.24996327"
                           y3="6.33002"
                           yFract="0.75000237"
                           z3="6.36582"
                           zFract="0.28649055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21179"
                           xFract="0.49902725"
                           y3="6.33656"
                           yFract="0.75077725"
                           z3="8.52555"
                           zFract="0.38368812"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00998"
                           xFract="0.00118246"
                           y3="2.1143"
                           yFract="0.25050948"
                           z3="4.19268"
                           zFract="0.18868947"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20986"
                           xFract="0.49879858"
                           y3="6.33611"
                           yFract="0.75072393"
                           z3="4.23902"
                           zFract="0.19077498"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32857"
                           xFract="0.74983057"
                           y3="6.33914"
                           yFract="0.75108294"
                           z3="6.35281"
                           zFract="0.28590504"/>
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                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="2.10414"
                           yFract="0.24930569"
                           z3="4.22501"
                           zFract="0.19014446"/>
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                           xFract="0.49921801"
                           y3="2.09706"
                           yFract="0.24846682"
                           z3="8.46767"
                           zFract="0.38108326"/>
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                           xFract="0.24945379"
                           y3="2.10595"
                           yFract="0.24952014"
                           z3="6.3509"
                           zFract="0.28581908"/>
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                           x3="0.01013"
                           xFract="0.00120024"
                           y3="6.32557"
                           yFract="0.74947512"
                           z3="4.24555"
                           zFract="0.19106886"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="2.10979"
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                           yFract="0.2498981"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24952962"
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                           yFract="0.00097986"
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                     <bond atomRefs2="a34 a71" order="S"/>
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                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a36 a52" order="S"/>
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                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a38 a64" order="S"/>
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                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00683"
                           xFract="0.00080924"
                           y3="4.23088"
                           yFract="0.5012891"
                           z3="6.34227"
                           zFract="0.28543069"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00068"
                           xFract="-0.00008057"
                           y3="2.09638"
                           yFract="0.24838626"
                           z3="8.42659"
                           zFract="0.37923447"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1020"
                           xFract="0.24905213"
                           y3="4.23068"
                           yFract="0.5012654"
                           z3="4.18151"
                           zFract="0.18818677"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33897"
                           xFract="0.7510628"
                           y3="-0.00311"
                           yFract="-0.00036848"
                           z3="8.43419"
                           zFract="0.37957651"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10311"
                           xFract="0.24918365"
                           y3="4.24166"
                           yFract="0.50256635"
                           z3="8.41705"
                           zFract="0.37880513"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11506"
                           xFract="0.25059953"
                           y3="-0.00228"
                           yFract="-0.00027014"
                           z3="4.20947"
                           zFract="0.18944509"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33026"
                           xFract="0.75003081"
                           y3="4.21708"
                           yFract="0.49965403"
                           z3="4.22589"
                           zFract="0.19018407"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20435"
                           xFract="0.49814573"
                           y3="-0.02752"
                           yFract="-0.00326066"
                           z3="6.35259"
                           zFract="0.28589514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.18783"
                           xFract="0.49618839"
                           y3="4.24517"
                           yFract="0.50298223"
                           z3="6.34478"
                           zFract="0.28554365"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33829"
                           xFract="0.75098223"
                           y3="2.09739"
                           yFract="0.24850592"
                           z3="6.34414"
                           zFract="0.28551485"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3471"
                           xFract="0.75202607"
                           y3="4.23711"
                           yFract="0.50202725"
                           z3="8.40994"
                           zFract="0.37848515"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01642"
                           xFract="0.0019455"
                           y3="-0.02411"
                           yFract="-0.00285664"
                           z3="6.3466"
                           zFract="0.28562556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0105"
                           xFract="0.00124408"
                           y3="6.33794"
                           yFract="0.75094076"
                           z3="8.53918"
                           zFract="0.38430153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32433"
                           xFract="0.7493282"
                           y3="0.00144"
                           yFract="0.00017062"
                           z3="4.22151"
                           zFract="0.18998695"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10191"
                           xFract="0.24904147"
                           y3="-0.01552"
                           yFract="-0.00183886"
                           z3="8.5321"
                           zFract="0.3839829"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10702"
                           xFract="0.24964692"
                           y3="6.33461"
                           yFract="0.75054621"
                           z3="6.37148"
                           zFract="0.28674527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21073"
                           xFract="0.49890166"
                           y3="6.33642"
                           yFract="0.75076066"
                           z3="8.56085"
                           zFract="0.38527678"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00775"
                           xFract="0.00091825"
                           y3="2.11497"
                           yFract="0.25058886"
                           z3="4.19616"
                           zFract="0.18884608"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20927"
                           xFract="0.49872867"
                           y3="6.33483"
                           yFract="0.75057227"
                           z3="4.22294"
                           zFract="0.19005131"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32877"
                           xFract="0.74985427"
                           y3="6.33787"
                           yFract="0.75093246"
                           z3="6.35637"
                           zFract="0.28606526"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21317"
                           xFract="0.49919076"
                           y3="2.10663"
                           yFract="0.24960071"
                           z3="4.23681"
                           zFract="0.19067552"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21576"
                           xFract="0.49949763"
                           y3="2.09688"
                           yFract="0.2484455"
                           z3="8.46862"
                           zFract="0.38112601"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10689"
                           xFract="0.24963152"
                           y3="2.10449"
                           yFract="0.24934716"
                           z3="6.35902"
                           zFract="0.28618452"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01041"
                           xFract="0.00123341"
                           y3="6.32493"
                           yFract="0.74939929"
                           z3="4.23769"
                           zFract="0.19071512"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03431"
                           xFract="-0.00406517"
                           y3="2.11079"
                           yFract="0.2500936"
                           z3="6.37305"
                           zFract="0.28681593"/>
                     <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="2.1059"
                           xFract="0.24951422"
                           y3="0.01655"
                           yFract="0.0019609"
                           z3="6.16436"
                           zFract="0.27742394"/>
                     <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="0.07842"
                           xFract="0.00929147"
                           y3="0.00473"
                           yFract="0.00056043"
                           z3="4.22514"
                           zFract="0.19015032"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00969"
                           xFract="-0.0011481"
                           y3="0.02903"
                           yFract="0.00343957"
                           z3="8.42599"
                           zFract="0.37920747"/>
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                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00822"
                           xFract="0.00097393"
                           y3="4.22568"
                           yFract="0.50067299"
                           z3="6.33629"
                           zFract="0.28516157"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00163"
                           xFract="-0.00019313"
                           y3="2.10082"
                           yFract="0.24891232"
                           z3="8.44227"
                           zFract="0.37994014"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09807"
                           xFract="0.24858649"
                           y3="4.23257"
                           yFract="0.50148934"
                           z3="4.17923"
                           zFract="0.18808416"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34862"
                           xFract="0.75220616"
                           y3="0.00621"
                           yFract="0.00073578"
                           z3="8.4516"
                           zFract="0.38036004"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09787"
                           xFract="0.2485628"
                           y3="4.23805"
                           yFract="0.50213863"
                           z3="8.42444"
                           zFract="0.37913771"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10925"
                           xFract="0.24991114"
                           y3="0.00568"
                           yFract="0.00067299"
                           z3="4.17194"
                           zFract="0.18775608"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.32644"
                           xFract="0.7495782"
                           y3="4.21481"
                           yFract="0.49938507"
                           z3="4.23097"
                           zFract="0.19041269"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.19285"
                           xFract="0.49678318"
                           y3="-0.03872"
                           yFract="-0.00458768"
                           z3="6.36043"
                           zFract="0.28624797"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.1704"
                           xFract="0.49412322"
                           y3="4.25247"
                           yFract="0.50384716"
                           z3="6.34885"
                           zFract="0.28572682"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33908"
                           xFract="0.75107583"
                           y3="2.08958"
                           yFract="0.24758057"
                           z3="6.35884"
                           zFract="0.28617642"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36004"
                           xFract="0.75355924"
                           y3="4.24223"
                           yFract="0.50263389"
                           z3="8.39695"
                           zFract="0.37790054"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02848"
                           xFract="0.00337441"
                           y3="-0.03125"
                           yFract="-0.00370261"
                           z3="6.33821"
                           zFract="0.28524797"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01373"
                           xFract="0.00162678"
                           y3="6.3411"
                           yFract="0.75131517"
                           z3="8.60477"
                           zFract="0.38725338"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32082"
                           xFract="0.74891232"
                           y3="-0.00039"
                           yFract="-0.00004621"
                           z3="4.23117"
                           zFract="0.19042169"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.0912"
                           xFract="0.24777251"
                           y3="-0.01626"
                           yFract="-0.00192654"
                           z3="8.58418"
                           zFract="0.38632673"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10435"
                           xFract="0.24933057"
                           y3="6.34634"
                           yFract="0.75193602"
                           z3="6.38086"
                           zFract="0.28716742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21331"
                           xFract="0.49920735"
                           y3="6.33488"
                           yFract="0.7505782"
                           z3="8.63849"
                           zFract="0.38877093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="2.11269"
                           yFract="0.25031872"
                           z3="4.20758"
                           zFract="0.18936004"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21044"
                           xFract="0.4988673"
                           y3="6.33944"
                           yFract="0.75111848"
                           z3="4.20674"
                           zFract="0.18932223"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32638"
                           xFract="0.74957109"
                           y3="6.34156"
                           yFract="0.75136967"
                           z3="6.36899"
                           zFract="0.28663321"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21269"
                           xFract="0.49913389"
                           y3="2.10432"
                           yFract="0.24932701"
                           z3="4.25784"
                           zFract="0.19162196"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21636"
                           xFract="0.49956872"
                           y3="2.09921"
                           yFract="0.24872156"
                           z3="8.48214"
                           zFract="0.38173447"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10244"
                           xFract="0.24910427"
                           y3="2.09632"
                           yFract="0.24837915"
                           z3="6.37648"
                           zFract="0.2869703"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00842"
                           xFract="0.00099763"
                           y3="6.32584"
                           yFract="0.74950711"
                           z3="4.22744"
                           zFract="0.19025383"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03302"
                           xFract="-0.00391232"
                           y3="2.11287"
                           yFract="0.25034005"
                           z3="6.37836"
                           zFract="0.28705491"/>
                     <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="2.10564"
                           xFract="0.24948341"
                           y3="0.03196"
                           yFract="0.00378673"
                           z3="6.10121"
                           zFract="0.27458191"/>
                     <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="0.13782"
                           xFract="0.01632938"
                           y3="0.01445"
                           yFract="0.00171209"
                           z3="4.21426"
                           zFract="0.18966067"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01029"
                           xFract="0.00121919"
                           y3="0.02971"
                           yFract="0.00352014"
                           z3="8.43112"
                           zFract="0.37943834"/>
                     <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="2.10922"
                           xFract="0.24990758"
                           y3="2.15204"
                           yFract="0.25498104"
                           z3="4.20447"
                           zFract="0.18922007"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04031"
                           xFract="0.24174289"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="8.49621"
                           zFract="0.38236769"/>
                     <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="4.25379"
                           xFract="0.50400355"
                           y3="2.11598"
                           yFract="0.25070853"
                           z3="6.37064"
                           zFract="0.28670747"/>
                     <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="0.75070498"
                           y3="0.00155"
                           yFract="0.00018365"
                           z3="6.36883"
                           zFract="0.28662601"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.48202014"
                           y3="0.02588"
                           yFract="0.00306635"
                           z3="4.2488"
                           zFract="0.19121512"/>
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                           xFract="0.4986481"
                           y3="-0.00402"
                           yFract="-0.0004763"
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                           zFract="0.38089874"/>
                     <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="6.33376"
                           xFract="0.7504455"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="4.26835"
                           zFract="0.19209496"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.39365"
                           xFract="0.75754147"
                           y3="2.08962"
                           yFract="0.24758531"
                           z3="8.48455"
                           zFract="0.38184293"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.04317"
                           xFract="0.00511493"
                           y3="6.31337"
                           yFract="0.74802962"
                           z3="6.2760"
                           zFract="0.28244824"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.09001"
                           xFract="0.24763152"
                           y3="4.18401"
                           yFract="0.49573578"
                           z3="6.35231"
                           zFract="0.28588254"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="4.22678"
                           yFract="0.50080332"
                           z3="6.33411"
                           zFract="0.28506346"/>
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                           x3="0.00206"
                           xFract="0.00024408"
                           y3="2.10388"
                           yFract="0.24927488"
                           z3="8.45138"
                           zFract="0.38035014"/>
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                           x3="2.09478"
                           xFract="0.24819668"
                           y3="4.23065"
                           yFract="0.50126185"
                           z3="4.18337"
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                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00586"
                           yFract="0.00069431"
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                           zFract="0.38073987"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
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                           yFract="0.50173697"
                           z3="8.42897"
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                           y3="0.01232"
                           yFract="0.00145972"
                           z3="4.16255"
                           zFract="0.18733348"/>
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                           xFract="0.74961374"
                           y3="4.2167"
                           yFract="0.499609"
                           z3="4.22915"
                           zFract="0.19033078"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18685"
                           xFract="0.49607227"
                           y3="-0.04787"
                           yFract="-0.0056718"
                           z3="6.36255"
                           zFract="0.28634338"/>
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                           xFract="0.49294076"
                           y3="4.26079"
                           yFract="0.50483294"
                           z3="6.35279"
                           zFract="0.28590414"/>
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                           x3="6.34263"
                           xFract="0.75149645"
                           y3="2.08216"
                           yFract="0.24670142"
                           z3="6.36518"
                           zFract="0.28646175"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36434"
                           xFract="0.75406872"
                           y3="4.24655"
                           yFract="0.50314573"
                           z3="8.4002"
                           zFract="0.3780468"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="0.03403"
                           xFract="0.00403199"
                           y3="-0.0340"
                           yFract="-0.00402844"
                           z3="6.33394"
                           zFract="0.28505581"/>
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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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                           xFract="0.00154858"
                           y3="6.34194"
                           yFract="0.75141469"
                           z3="8.62522"
                           zFract="0.38817372"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74875592"
                           y3="-0.00387"
                           yFract="-0.00045853"
                           z3="4.23398"
                           zFract="0.19054815"/>
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                           xFract="0.24734597"
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                           zFract="0.38707966"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="2.10493"
                           xFract="0.24939929"
                           y3="6.35071"
                           yFract="0.75245379"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49956043"
                           y3="6.33386"
                           yFract="0.75045735"
                           z3="8.6626"
                           zFract="0.38985599"/>
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                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01118"
                           xFract="0.00132464"
                           y3="4.23322"
                           yFract="0.50156635"
                           z3="6.3371"
                           zFract="0.28519802"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00162"
                           xFract="0.00019194"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="8.45732"
                           zFract="0.38061746"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09706"
                           xFract="0.24846682"
                           y3="4.22914"
                           yFract="0.50108294"
                           z3="4.18735"
                           zFract="0.18844959"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35287"
                           xFract="0.75270972"
                           y3="0.00312"
                           yFract="0.00036967"
                           z3="8.46563"
                           zFract="0.38099145"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09709"
                           xFract="0.24847038"
                           y3="4.23711"
                           yFract="0.50202725"
                           z3="8.43436"
                           zFract="0.37958416"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10903"
                           xFract="0.24988507"
                           y3="0.0147"
                           yFract="0.00174171"
                           z3="4.16625"
                           zFract="0.1875"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.32287"
                           xFract="0.74915521"
                           y3="4.21333"
                           yFract="0.49920972"
                           z3="4.23456"
                           zFract="0.19057426"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.18104"
                           xFract="0.49538389"
                           y3="-0.04741"
                           yFract="-0.0056173"
                           z3="6.37211"
                           zFract="0.28677363"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.16372"
                           xFract="0.49333175"
                           y3="4.25738"
                           yFract="0.50442891"
                           z3="6.36059"
                           zFract="0.28625518"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33579"
                           xFract="0.75068602"
                           y3="2.08474"
                           yFract="0.24700711"
                           z3="6.37195"
                           zFract="0.28676643"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36264"
                           xFract="0.7538673"
                           y3="4.24789"
                           yFract="0.5033045"
                           z3="8.40554"
                           zFract="0.37828713"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03656"
                           xFract="0.00433175"
                           y3="-0.03824"
                           yFract="-0.00453081"
                           z3="6.33736"
                           zFract="0.28520972"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0142"
                           xFract="0.00168246"
                           y3="6.34226"
                           yFract="0.75145261"
                           z3="8.63226"
                           zFract="0.38849055"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31804"
                           xFract="0.74858294"
                           y3="-0.00258"
                           yFract="-0.00030569"
                           z3="4.22985"
                           zFract="0.19036229"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.08974"
                           xFract="0.24759953"
                           y3="-0.01377"
                           yFract="-0.00163152"
                           z3="8.6133"
                           zFract="0.38763726"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10094"
                           xFract="0.24892654"
                           y3="6.35112"
                           yFract="0.75250237"
                           z3="6.38974"
                           zFract="0.28756706"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2184"
                           xFract="0.49981043"
                           y3="6.33321"
                           yFract="0.75038033"
                           z3="8.67471"
                           zFract="0.39040099"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00791"
                           xFract="0.0009372"
                           y3="2.10934"
                           yFract="0.2499218"
                           z3="4.21348"
                           zFract="0.18962556"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21037"
                           xFract="0.498859"
                           y3="6.3460"
                           yFract="0.75189573"
                           z3="4.22362"
                           zFract="0.19008191"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32518"
                           xFract="0.74942891"
                           y3="6.34088"
                           yFract="0.7512891"
                           z3="6.38855"
                           zFract="0.2875135"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21209"
                           xFract="0.4990628"
                           y3="2.10048"
                           yFract="0.24887204"
                           z3="4.2720"
                           zFract="0.19225923"/>
                     <atom elementType="Zn"
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                           x3="4.21493"
                           xFract="0.49939929"
                           y3="2.10294"
                           yFract="0.24916351"
                           z3="8.50043"
                           zFract="0.38255761"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09965"
                           xFract="0.2487737"
                           y3="2.08517"
                           yFract="0.24705806"
                           z3="6.38804"
                           zFract="0.28749055"/>
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                           id="a39"
                           x3="0.00773"
                           xFract="0.00091588"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="4.2378"
                           zFract="0.19072007"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00454502"
                           y3="2.1061"
                           yFract="0.24953791"
                           z3="6.38162"
                           zFract="0.28720162"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24910782"
                           y3="0.03671"
                           yFract="0.00434953"
                           z3="6.08794"
                           zFract="0.2739847"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01855095"
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                           xFract="0.00330687"
                           y3="0.02883"
                           yFract="0.00341588"
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                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a69" order="S"/>
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                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00914"
                           xFract="0.00108294"
                           y3="4.23733"
                           yFract="0.50205332"
                           z3="6.33901"
                           zFract="0.28528398"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00134"
                           xFract="0.00015877"
                           y3="2.10537"
                           yFract="0.24945142"
                           z3="8.46111"
                           zFract="0.38078803"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09852"
                           xFract="0.24863981"
                           y3="4.22817"
                           yFract="0.50096801"
                           z3="4.1899"
                           zFract="0.18856436"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35355"
                           xFract="0.75279028"
                           y3="0.00138"
                           yFract="0.00016351"
                           z3="8.46921"
                           zFract="0.38115257"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09745"
                           xFract="0.24851303"
                           y3="4.23868"
                           yFract="0.50221327"
                           z3="8.43781"
                           zFract="0.37973942"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11031"
                           xFract="0.25003673"
                           y3="0.01622"
                           yFract="0.0019218"
                           z3="4.16862"
                           zFract="0.18760666"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.32039"
                           xFract="0.74886137"
                           y3="4.21118"
                           yFract="0.49895498"
                           z3="4.23801"
                           zFract="0.19072952"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17733"
                           xFract="0.49494431"
                           y3="-0.04711"
                           yFract="-0.00558175"
                           z3="6.37821"
                           zFract="0.28704815"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.16583"
                           xFract="0.49358175"
                           y3="4.25521"
                           yFract="0.5041718"
                           z3="6.36557"
                           zFract="0.2864793"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33142"
                           xFract="0.75016825"
                           y3="2.08638"
                           yFract="0.24720142"
                           z3="6.37628"
                           zFract="0.2869613"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36155"
                           xFract="0.75373815"
                           y3="4.24875"
                           yFract="0.5034064"
                           z3="8.40896"
                           zFract="0.37844104"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.03817"
                           xFract="0.00452251"
                           y3="-0.04095"
                           yFract="-0.0048519"
                           z3="6.33955"
                           zFract="0.28530828"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01492"
                           xFract="0.00176777"
                           y3="6.34246"
                           yFract="0.7514763"
                           z3="8.63675"
                           zFract="0.38869262"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3171"
                           xFract="0.74847156"
                           y3="-0.00175"
                           yFract="-0.00020735"
                           z3="4.22721"
                           zFract="0.19024347"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.0911"
                           xFract="0.24776066"
                           y3="-0.01324"
                           yFract="-0.00156872"
                           z3="8.62121"
                           zFract="0.38799325"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09838"
                           xFract="0.24862322"
                           y3="6.35138"
                           yFract="0.75253318"
                           z3="6.39442"
                           zFract="0.28777768"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21974"
                           xFract="0.49996919"
                           y3="6.33279"
                           yFract="0.75033057"
                           z3="8.68245"
                           zFract="0.39074932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00451"
                           xFract="0.00053436"
                           y3="2.10872"
                           yFract="0.24984834"
                           z3="4.21391"
                           zFract="0.18964491"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20939"
                           xFract="0.49874289"
                           y3="6.34717"
                           yFract="0.75203436"
                           z3="4.2322"
                           zFract="0.19046805"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32569"
                           xFract="0.74948934"
                           y3="6.33787"
                           yFract="0.75093246"
                           z3="6.3972"
                           zFract="0.28790279"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21394"
                           xFract="0.49928199"
                           y3="2.10068"
                           yFract="0.24889573"
                           z3="4.27827"
                           zFract="0.1925414"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21521"
                           xFract="0.49943246"
                           y3="2.10409"
                           yFract="0.24929976"
                           z3="8.5062"
                           zFract="0.38281728"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.10094"
                           xFract="0.24892654"
                           y3="2.08107"
                           yFract="0.24657227"
                           z3="6.39207"
                           zFract="0.28767192"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00842"
                           xFract="0.00099763"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="4.24446"
                           zFract="0.1910198"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03883"
                           xFract="-0.00460071"
                           y3="2.1018"
                           yFract="0.24902844"
                           z3="6.3836"
                           zFract="0.28729073"/>
                     <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="2.1005"
                           xFract="0.24887441"
                           y3="0.03747"
                           yFract="0.00443957"
                           z3="6.08904"
                           zFract="0.2740342"/>
                     <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="0.15619"
                           xFract="0.01850592"
                           y3="0.00543"
                           yFract="0.00064336"
                           z3="4.19281"
                           zFract="0.18869532"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03285"
                           xFract="0.00389218"
                           y3="0.02911"
                           yFract="0.00344905"
                           z3="8.44458"
                           zFract="0.3800441"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a48" order="S"/>
                     <bond atomRefs2="a26 a41" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00812"
                           xFract="0.00096209"
                           y3="4.23131"
                           yFract="0.50134005"
                           z3="6.3490"
                           zFract="0.28573357"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00145"
                           xFract="0.0001718"
                           y3="2.10381"
                           yFract="0.24926659"
                           z3="8.46051"
                           zFract="0.38076103"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1012"
                           xFract="0.24895735"
                           y3="4.23316"
                           yFract="0.50155924"
                           z3="4.19223"
                           zFract="0.18866922"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35497"
                           xFract="0.75295853"
                           y3="-0.00019"
                           yFract="-0.00002251"
                           z3="8.47235"
                           zFract="0.38129388"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09546"
                           xFract="0.24827725"
                           y3="4.24651"
                           yFract="0.503141"
                           z3="8.44551"
                           zFract="0.38008596"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09844"
                           xFract="0.24863033"
                           y3="0.00986"
                           yFract="0.00116825"
                           z3="4.16093"
                           zFract="0.18726058"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3161"
                           xFract="0.74835308"
                           y3="4.21348"
                           yFract="0.49922749"
                           z3="4.23802"
                           zFract="0.19072997"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17677"
                           xFract="0.49487796"
                           y3="-0.04339"
                           yFract="-0.005141"
                           z3="6.39299"
                           zFract="0.28771332"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.16617"
                           xFract="0.49362204"
                           y3="4.25372"
                           yFract="0.50399526"
                           z3="6.37664"
                           zFract="0.2869775"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33343"
                           xFract="0.7504064"
                           y3="2.08305"
                           yFract="0.24680687"
                           z3="6.38389"
                           zFract="0.28730378"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.36004"
                           xFract="0.75355924"
                           y3="4.24677"
                           yFract="0.5031718"
                           z3="8.42484"
                           zFract="0.37915572"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02985"
                           xFract="0.00353673"
                           y3="-0.03697"
                           yFract="-0.00438033"
                           z3="6.34925"
                           zFract="0.28574482"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0204"
                           xFract="0.00241706"
                           y3="6.34336"
                           yFract="0.75158294"
                           z3="8.64311"
                           zFract="0.38897885"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31553"
                           xFract="0.74828555"
                           y3="-0.00354"
                           yFract="-0.00041943"
                           z3="4.22391"
                           zFract="0.19009496"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09497"
                           xFract="0.24821919"
                           y3="-0.01551"
                           yFract="-0.00183768"
                           z3="8.63683"
                           zFract="0.38869622"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09675"
                           xFract="0.24843009"
                           y3="6.3454"
                           yFract="0.75182464"
                           z3="6.41068"
                           zFract="0.28850945"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21792"
                           xFract="0.49975355"
                           y3="6.33527"
                           yFract="0.75062441"
                           z3="8.69152"
                           zFract="0.39115752"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00248"
                           xFract="-0.00029384"
                           y3="2.10838"
                           yFract="0.24980806"
                           z3="4.21623"
                           zFract="0.18974932"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20663"
                           xFract="0.49841588"
                           y3="6.34445"
                           yFract="0.75171209"
                           z3="4.23981"
                           zFract="0.19081053"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32432"
                           xFract="0.74932701"
                           y3="6.34022"
                           yFract="0.7512109"
                           z3="6.41298"
                           zFract="0.28861296"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21479"
                           xFract="0.4993827"
                           y3="2.10303"
                           yFract="0.24917417"
                           z3="4.28158"
                           zFract="0.19269037"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2154"
                           xFract="0.49945498"
                           y3="2.1021"
                           yFract="0.24906398"
                           z3="8.52228"
                           zFract="0.38354095"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09603"
                           xFract="0.24834479"
                           y3="2.08218"
                           yFract="0.24670379"
                           z3="6.40275"
                           zFract="0.28815257"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00718"
                           xFract="0.00085071"
                           y3="6.32942"
                           yFract="0.74993128"
                           z3="4.24401"
                           zFract="0.19099955"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.03752"
                           xFract="-0.0044455"
                           y3="2.0984"
                           yFract="0.24862559"
                           z3="6.38799"
                           zFract="0.2874883"/>
                     <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="2.10122"
                           xFract="0.24895972"
                           y3="0.03842"
                           yFract="0.00455213"
                           z3="6.09694"
                           zFract="0.27438974"/>
                     <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="0.14969"
                           xFract="0.01773578"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="4.19955"
                           zFract="0.18899865"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03684"
                           xFract="0.00436493"
                           y3="0.02882"
                           yFract="0.00341469"
                           z3="8.45364"
                           zFract="0.38045185"/>
                     <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="2.11167"
                           xFract="0.25019787"
                           y3="2.22021"
                           yFract="0.26305806"
                           z3="4.1848"
                           zFract="0.18833483"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05187"
                           xFract="0.24311256"
                           y3="2.07429"
                           yFract="0.24576896"
                           z3="8.53319"
                           zFract="0.38403195"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50354621"
                           y3="2.10138"
                           yFract="0.24897867"
                           z3="6.39461"
                           zFract="0.28778623"/>
                     <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="0.74995972"
                           y3="-0.01037"
                           yFract="-0.00122867"
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                           zFract="0.28666202"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.47942891"
                           y3="0.02581"
                           yFract="0.00305806"
                           z3="4.22548"
                           zFract="0.19016562"/>
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                           xFract="0.49445735"
                           y3="-0.01663"
                           yFract="-0.00197038"
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                           zFract="0.38275023"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3187"
                           xFract="0.74866114"
                           y3="2.09761"
                           yFract="0.24853199"
                           z3="4.28578"
                           zFract="0.19287939"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.38579"
                           xFract="0.75661019"
                           y3="2.09612"
                           yFract="0.24835545"
                           z3="8.49388"
                           zFract="0.38226283"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.06345"
                           xFract="0.00751777"
                           y3="6.31734"
                           yFract="0.7485"
                           z3="6.28728"
                           zFract="0.2829559"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.09037"
                           xFract="0.24767417"
                           y3="4.16139"
                           yFract="0.49305569"
                           z3="6.37579"
                           zFract="0.28693924"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="-0.01709"
                           xFract="-0.00202488"
                           y3="4.21343"
                           yFract="0.49922156"
                           z3="4.21361"
                           zFract="0.18963141"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.03568"
                           xFract="0.00422749"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
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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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                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.00087441"
                           y3="4.22809"
                           yFract="0.50095853"
                           z3="6.35632"
                           zFract="0.28606301"/>
                     <atom elementType="Ni"
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                           x3="0.00464"
                           xFract="0.00054976"
                           y3="2.10162"
                           yFract="0.24900711"
                           z3="8.46274"
                           zFract="0.38086139"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09919"
                           xFract="0.24871919"
                           y3="4.23059"
                           yFract="0.50125474"
                           z3="4.19445"
                           zFract="0.18876913"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35532"
                           xFract="0.7530"
                           y3="-0.00099"
                           yFract="-0.0001173"
                           z3="8.47868"
                           zFract="0.38157876"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.24828081"
                           y3="4.24964"
                           yFract="0.50351185"
                           z3="8.4557"
                           zFract="0.38054455"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10953"
                           xFract="0.24994431"
                           y3="0.00763"
                           yFract="0.00090403"
                           z3="4.17393"
                           zFract="0.18784563"/>
                     <atom elementType="Mg"
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                           x3="6.31606"
                           xFract="0.74834834"
                           y3="4.21981"
                           yFract="0.49997749"
                           z3="4.24089"
                           zFract="0.19085914"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.17425"
                           xFract="0.49457938"
                           y3="-0.04082"
                           yFract="-0.00483649"
                           z3="6.39742"
                           zFract="0.28791269"/>
                     <atom elementType="Mg"
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                           x3="4.16564"
                           xFract="0.49355924"
                           y3="4.25385"
                           yFract="0.50401066"
                           z3="6.38624"
                           zFract="0.28740954"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33301"
                           xFract="0.75035664"
                           y3="2.08048"
                           yFract="0.24650237"
                           z3="6.38647"
                           zFract="0.28741989"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35886"
                           xFract="0.75341943"
                           y3="4.24528"
                           yFract="0.50299526"
                           z3="8.43885"
                           zFract="0.37978623"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="0.02823"
                           xFract="0.00334479"
                           y3="-0.03478"
                           yFract="-0.00412085"
                           z3="6.35619"
                           zFract="0.28605716"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="0.0207"
                           xFract="0.00245261"
                           y3="6.34386"
                           yFract="0.75164218"
                           z3="8.64782"
                           zFract="0.38919082"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.31224"
                           xFract="0.74789573"
                           y3="-0.00644"
                           yFract="-0.00076303"
                           z3="4.22723"
                           zFract="0.19024437"/>
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                           xFract="0.24825474"
                           y3="-0.01726"
                           yFract="-0.00204502"
                           z3="8.64585"
                           zFract="0.38910216"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09656"
                           xFract="0.24840758"
                           y3="6.34456"
                           yFract="0.75172512"
                           z3="6.42167"
                           zFract="0.28900405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="4.21586"
                           xFract="0.49950948"
                           y3="6.33699"
                           yFract="0.7508282"
                           z3="8.69555"
                           zFract="0.39133888"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0001872"
                           y3="2.1105"
                           yFract="0.25005924"
                           z3="4.21706"
                           zFract="0.18978668"/>
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                           x3="4.20448"
                           xFract="0.49816114"
                           y3="6.34477"
                           yFract="0.75175"
                           z3="4.24451"
                           zFract="0.19102205"/>
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                           x3="6.32268"
                           xFract="0.7491327"
                           y3="6.33999"
                           yFract="0.75118365"
                           z3="6.42008"
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
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                     <bond atomRefs2="a32 a79" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00654"
                           xFract="0.00077488"
                           y3="4.22971"
                           yFract="0.50115047"
                           z3="6.36324"
                           zFract="0.28637444"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00648"
                           xFract="0.00076777"
                           y3="2.10056"
                           yFract="0.24888152"
                           z3="8.46922"
                           zFract="0.38115302"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09609"
                           xFract="0.2483519"
                           y3="4.22842"
                           yFract="0.50099763"
                           z3="4.19825"
                           zFract="0.18894014"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35413"
                           xFract="0.752859"
                           y3="-0.00134"
                           yFract="-0.00015877"
                           z3="8.4893"
                           zFract="0.38205671"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09687"
                           xFract="0.24844431"
                           y3="4.24878"
                           yFract="0.50340995"
                           z3="8.46825"
                           zFract="0.38110936"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10128"
                           xFract="0.24896682"
                           y3="0.00687"
                           yFract="0.00081398"
                           z3="4.17455"
                           zFract="0.18787354"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.31635"
                           xFract="0.7483827"
                           y3="4.2226"
                           yFract="0.50030806"
                           z3="4.24879"
                           zFract="0.19121467"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17253"
                           xFract="0.49437559"
                           y3="-0.0403"
                           yFract="-0.00477488"
                           z3="6.40097"
                           zFract="0.28807246"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.16577"
                           xFract="0.49357464"
                           y3="4.25277"
                           yFract="0.5038827"
                           z3="6.39539"
                           zFract="0.28782133"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32811"
                           xFract="0.74977607"
                           y3="2.08152"
                           yFract="0.24662559"
                           z3="6.38824"
                           zFract="0.28749955"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35783"
                           xFract="0.75329739"
                           y3="4.2435"
                           yFract="0.50278436"
                           z3="8.44939"
                           zFract="0.38026058"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02877"
                           xFract="0.00340877"
                           y3="-0.03622"
                           yFract="-0.00429147"
                           z3="6.3591"
                           zFract="0.28618812"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01682"
                           xFract="0.00199289"
                           y3="6.34311"
                           yFract="0.75155332"
                           z3="8.65254"
                           zFract="0.38940324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31019"
                           xFract="0.74765284"
                           y3="-0.00619"
                           yFract="-0.00073341"
                           z3="4.23472"
                           zFract="0.19058146"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09408"
                           xFract="0.24811374"
                           y3="-0.01798"
                           yFract="-0.00213033"
                           z3="8.65349"
                           zFract="0.38944599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09429"
                           xFract="0.24813863"
                           y3="6.34522"
                           yFract="0.75180332"
                           z3="6.42924"
                           zFract="0.28934473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21508"
                           xFract="0.49941706"
                           y3="6.33733"
                           yFract="0.75086848"
                           z3="8.69854"
                           zFract="0.39147345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00086"
                           xFract="0.0001019"
                           y3="2.10989"
                           yFract="0.24998697"
                           z3="4.21723"
                           zFract="0.18979433"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2018"
                           xFract="0.4978436"
                           y3="6.34379"
                           yFract="0.75163389"
                           z3="4.2515"
                           zFract="0.19133663"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32182"
                           xFract="0.74903081"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="6.42491"
                           zFract="0.28914986"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.20272"
                           xFract="0.49795261"
                           y3="2.10431"
                           yFract="0.24932583"
                           z3="4.28166"
                           zFract="0.19269397"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21226"
                           xFract="0.49908294"
                           y3="2.10041"
                           yFract="0.24886374"
                           z3="8.53722"
                           zFract="0.38421332"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09576"
                           xFract="0.2483128"
                           y3="2.0815"
                           yFract="0.24662322"
                           z3="6.41306"
                           zFract="0.28861656"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00396"
                           xFract="0.00046919"
                           y3="6.32706"
                           yFract="0.74965166"
                           z3="4.25153"
                           zFract="0.19133798"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.04231"
                           xFract="-0.00501303"
                           y3="2.10167"
                           yFract="0.24901303"
                           z3="6.39912"
                           zFract="0.2879892"/>
                     <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="2.09866"
                           xFract="0.2486564"
                           y3="0.03469"
                           yFract="0.00411019"
                           z3="6.09325"
                           zFract="0.27422367"/>
                     <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="0.13777"
                           xFract="0.01632346"
                           y3="0.0099"
                           yFract="0.00117299"
                           z3="4.21567"
                           zFract="0.18972412"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03131"
                           xFract="0.00370972"
                           y3="0.03258"
                           yFract="0.00386019"
                           z3="8.46558"
                           zFract="0.3809892"/>
                     <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="2.10697"
                           xFract="0.249641"
                           y3="2.21613"
                           yFract="0.26257464"
                           z3="4.19215"
                           zFract="0.18866562"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.06098"
                           xFract="0.24419194"
                           y3="2.07449"
                           yFract="0.24579265"
                           z3="8.54905"
                           zFract="0.38474572"/>
                     <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="4.24896"
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                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00658"
                           xFract="0.00077962"
                           y3="4.22828"
                           yFract="0.50098104"
                           z3="6.37591"
                           zFract="0.28694464"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0051"
                           xFract="0.00060427"
                           y3="2.09931"
                           yFract="0.24873341"
                           z3="8.48077"
                           zFract="0.38167282"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09293"
                           xFract="0.24797749"
                           y3="4.23031"
                           yFract="0.50122156"
                           z3="4.20561"
                           zFract="0.18927138"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35154"
                           xFract="0.75255213"
                           y3="-0.00073"
                           yFract="-0.00008649"
                           z3="8.50598"
                           zFract="0.38280738"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09773"
                           xFract="0.24854621"
                           y3="4.24585"
                           yFract="0.5030628"
                           z3="8.48887"
                           zFract="0.38203735"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10213"
                           xFract="0.24906754"
                           y3="0.00508"
                           yFract="0.0006019"
                           z3="4.17601"
                           zFract="0.18793924"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.31658"
                           xFract="0.74840995"
                           y3="4.22134"
                           yFract="0.50015877"
                           z3="4.25956"
                           zFract="0.19169937"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17208"
                           xFract="0.49432227"
                           y3="-0.04175"
                           yFract="-0.00494668"
                           z3="6.40922"
                           zFract="0.28844374"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.16292"
                           xFract="0.49323697"
                           y3="4.25156"
                           yFract="0.50373934"
                           z3="6.40989"
                           zFract="0.2884739"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32358"
                           xFract="0.74923934"
                           y3="2.08254"
                           yFract="0.24674645"
                           z3="6.39568"
                           zFract="0.28783438"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35738"
                           xFract="0.75324408"
                           y3="4.23941"
                           yFract="0.50229976"
                           z3="8.46522"
                           zFract="0.380973"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02678"
                           xFract="0.00317299"
                           y3="-0.03711"
                           yFract="-0.00439692"
                           z3="6.36788"
                           zFract="0.28658326"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01233"
                           xFract="0.0014609"
                           y3="6.34135"
                           yFract="0.75134479"
                           z3="8.66341"
                           zFract="0.38989244"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30591"
                           xFract="0.74714573"
                           y3="-0.00383"
                           yFract="-0.00045379"
                           z3="4.24857"
                           zFract="0.19120477"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09239"
                           xFract="0.24791351"
                           y3="-0.01979"
                           yFract="-0.00234479"
                           z3="8.66783"
                           zFract="0.39009136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09183"
                           xFract="0.24784716"
                           y3="6.34492"
                           yFract="0.75176777"
                           z3="6.44213"
                           zFract="0.28992484"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2143"
                           xFract="0.49932464"
                           y3="6.33746"
                           yFract="0.75088389"
                           z3="8.7059"
                           zFract="0.39180468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00013"
                           xFract="-0.0000154"
                           y3="2.10997"
                           yFract="0.24999645"
                           z3="4.22074"
                           zFract="0.1899523"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19615"
                           xFract="0.49717417"
                           y3="6.34217"
                           yFract="0.75144194"
                           z3="4.26231"
                           zFract="0.19182313"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31914"
                           xFract="0.74871327"
                           y3="6.33513"
                           yFract="0.75060782"
                           z3="6.43422"
                           zFract="0.28956886"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19967"
                           xFract="0.49759123"
                           y3="2.10497"
                           yFract="0.24940403"
                           z3="4.28386"
                           zFract="0.19279298"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21129"
                           xFract="0.49896801"
                           y3="2.09868"
                           yFract="0.24865877"
                           z3="8.54655"
                           zFract="0.38463321"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09603"
                           xFract="0.24834479"
                           y3="2.08156"
                           yFract="0.24663033"
                           z3="6.42243"
                           zFract="0.28903825"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00457"
                           xFract="0.00054147"
                           y3="6.32663"
                           yFract="0.74960071"
                           z3="4.26037"
                           zFract="0.19173582"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.04381"
                           xFract="-0.00519076"
                           y3="2.10449"
                           yFract="0.24934716"
                           z3="6.41245"
                           zFract="0.28858911"/>
                     <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="2.09494"
                           xFract="0.24821564"
                           y3="0.03203"
                           yFract="0.00379502"
                           z3="6.10575"
                           zFract="0.27478623"/>
                     <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="0.13122"
                           xFract="0.01554739"
                           y3="0.0094"
                           yFract="0.00111374"
                           z3="4.22091"
                           zFract="0.18995995"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02711"
                           xFract="0.00321209"
                           y3="0.03665"
                           yFract="0.00434242"
                           z3="8.47395"
                           zFract="0.38136589"/>
                     <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="2.1053"
                           xFract="0.24944313"
                           y3="2.20023"
                           yFract="0.26069076"
                           z3="4.20089"
                           zFract="0.18905896"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.06286"
                           xFract="0.24441469"
                           y3="2.07614"
                           yFract="0.24598815"
                           z3="8.56012"
                           zFract="0.38524392"/>
                     <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="4.24572"
                           xFract="0.50304739"
                           y3="2.10536"
                           yFract="0.24945024"
                           z3="6.4144"
                           zFract="0.28867687"/>
                     <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="6.32171"
                           xFract="0.74901777"
                           y3="-0.01321"
                           yFract="-0.00156517"
                           z3="6.41685"
                           zFract="0.28878713"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48000237"
                           y3="0.01917"
                           yFract="0.00227133"
                           z3="4.25703"
                           zFract="0.19158551"/>
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                           xFract="0.4958282"
                           y3="-0.02538"
                           yFract="-0.00300711"
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                           zFract="0.38409046"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74851896"
                           y3="2.10385"
                           yFract="0.24927133"
                           z3="4.30016"
                           zFract="0.19352655"/>
                     <atom elementType="O"
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                           x3="6.37194"
                           xFract="0.75496919"
                           y3="2.08831"
                           yFract="0.24743009"
                           z3="8.51941"
                           zFract="0.38341179"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.05945"
                           xFract="0.00704384"
                           y3="6.30989"
                           yFract="0.7476173"
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                           zFract="0.28392349"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.08745"
                           xFract="0.2473282"
                           y3="4.16351"
                           yFract="0.49330687"
                           z3="6.41464"
                           zFract="0.28868767"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="-0.00984"
                           xFract="-0.00116588"
                           y3="4.2097"
                           yFract="0.49877962"
                           z3="4.22827"
                           zFract="0.19029118"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.03777"
                           xFract="0.00447512"
                           y3="4.18361"
                           yFract="0.49568839"
                           z3="8.4801"
                           zFract="0.38164266"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09781"
                           xFract="0.24855569"
                           y3="6.24725"
                           yFract="0.7401955"
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                           zFract="0.18926193"/>
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                           x3="2.04969"
                           xFract="0.24285427"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="8.58931"
                           zFract="0.38655761"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0069"
                           xFract="0.00081754"
                           y3="4.2271"
                           yFract="0.50084123"
                           z3="6.37984"
                           zFract="0.28712151"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00375"
                           xFract="0.00044431"
                           y3="2.09907"
                           yFract="0.24870498"
                           z3="8.48437"
                           zFract="0.38183483"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.0924"
                           xFract="0.24791469"
                           y3="4.2320"
                           yFract="0.5014218"
                           z3="4.2080"
                           zFract="0.18937894"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35063"
                           xFract="0.75244431"
                           y3="-0.00031"
                           yFract="-0.00003673"
                           z3="8.5107"
                           zFract="0.3830198"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.0977"
                           xFract="0.24854265"
                           y3="4.24462"
                           yFract="0.50291706"
                           z3="8.49486"
                           zFract="0.38230693"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10506"
                           xFract="0.24941469"
                           y3="0.00447"
                           yFract="0.00052962"
                           z3="4.17632"
                           zFract="0.1879532"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3166"
                           xFract="0.74841232"
                           y3="4.21969"
                           yFract="0.49996327"
                           z3="4.26229"
                           zFract="0.19182223"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17247"
                           xFract="0.49436848"
                           y3="-0.04269"
                           yFract="-0.00505806"
                           z3="6.4121"
                           zFract="0.28857336"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.16146"
                           xFract="0.49306398"
                           y3="4.25131"
                           yFract="0.50370972"
                           z3="6.41396"
                           zFract="0.28865707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="2.08274"
                           yFract="0.24677014"
                           z3="6.39877"
                           zFract="0.28797345"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35752"
                           xFract="0.75326066"
                           y3="4.23798"
                           yFract="0.50213033"
                           z3="8.46942"
                           zFract="0.38116202"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02564"
                           xFract="0.00303791"
                           y3="-0.03712"
                           yFract="-0.0043981"
                           z3="6.37118"
                           zFract="0.28673177"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01136"
                           xFract="0.00134597"
                           y3="6.34071"
                           yFract="0.75126896"
                           z3="8.6672"
                           zFract="0.39006301"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30451"
                           xFract="0.74697986"
                           y3="-0.0027"
                           yFract="-0.00031991"
                           z3="4.25296"
                           zFract="0.19140234"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09193"
                           xFract="0.247859"
                           y3="-0.02042"
                           yFract="-0.00241943"
                           z3="8.67232"
                           zFract="0.39029343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09134"
                           xFract="0.2477891"
                           y3="6.34456"
                           yFract="0.75172512"
                           z3="6.4459"
                           zFract="0.29009451"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2142"
                           xFract="0.4993128"
                           y3="6.33738"
                           yFract="0.75087441"
                           z3="8.70851"
                           zFract="0.39192214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00143"
                           xFract="-0.00016943"
                           y3="2.11016"
                           yFract="0.25001896"
                           z3="4.22242"
                           zFract="0.1900279"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19425"
                           xFract="0.49694905"
                           y3="6.34168"
                           yFract="0.75138389"
                           z3="4.26533"
                           zFract="0.19195905"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31812"
                           xFract="0.74859242"
                           y3="6.33557"
                           yFract="0.75065995"
                           z3="6.43715"
                           zFract="0.28970072"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.19994"
                           xFract="0.49762322"
                           y3="2.10473"
                           yFract="0.24937559"
                           z3="4.28478"
                           zFract="0.19283438"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21133"
                           xFract="0.49897275"
                           y3="2.09793"
                           yFract="0.24856991"
                           z3="8.54922"
                           zFract="0.38475338"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00714"
                           xFract="0.00084597"
                           y3="4.22422"
                           yFract="0.5005"
                           z3="6.38934"
                           zFract="0.28754905"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00016"
                           xFract="-0.00001896"
                           y3="2.09776"
                           yFract="0.24854976"
                           z3="8.49557"
                           zFract="0.38233888"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.09328"
                           xFract="0.24801896"
                           y3="4.23064"
                           yFract="0.50126066"
                           z3="4.21165"
                           zFract="0.1895432"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34935"
                           xFract="0.75229265"
                           y3="-0.00077"
                           yFract="-0.00009123"
                           z3="8.51961"
                           zFract="0.38342079"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09486"
                           xFract="0.24820616"
                           y3="4.24165"
                           yFract="0.50256517"
                           z3="8.50615"
                           zFract="0.38281503"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09879"
                           xFract="0.2486718"
                           y3="0.00453"
                           yFract="0.00053673"
                           z3="4.19559"
                           zFract="0.18882043"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.31462"
                           xFract="0.74817773"
                           y3="4.21655"
                           yFract="0.49959123"
                           z3="4.26385"
                           zFract="0.19189244"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.17112"
                           xFract="0.49420853"
                           y3="-0.04515"
                           yFract="-0.00534953"
                           z3="6.42306"
                           zFract="0.28906661"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.15774"
                           xFract="0.49262322"
                           y3="4.25155"
                           yFract="0.50373815"
                           z3="6.42175"
                           zFract="0.28900765"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32485"
                           xFract="0.74938981"
                           y3="2.08307"
                           yFract="0.24680924"
                           z3="6.41254"
                           zFract="0.28859316"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.35787"
                           xFract="0.75330213"
                           y3="4.23663"
                           yFract="0.50197038"
                           z3="8.47562"
                           zFract="0.38144104"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02286"
                           xFract="0.00270853"
                           y3="-0.03693"
                           yFract="-0.00437559"
                           z3="6.3799"
                           zFract="0.28712421"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01211"
                           xFract="0.00143483"
                           y3="6.3390"
                           yFract="0.75106635"
                           z3="8.67887"
                           zFract="0.39058821"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30263"
                           xFract="0.74675711"
                           y3="-0.00365"
                           yFract="-0.00043246"
                           z3="4.25856"
                           zFract="0.19165437"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.0905"
                           xFract="0.24768957"
                           y3="-0.02227"
                           yFract="-0.00263863"
                           z3="8.68241"
                           zFract="0.39074752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08938"
                           xFract="0.24755687"
                           y3="6.34405"
                           yFract="0.75166469"
                           z3="6.45509"
                           zFract="0.2905081"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21412"
                           xFract="0.49930332"
                           y3="6.33534"
                           yFract="0.7506327"
                           z3="8.71937"
                           zFract="0.39241089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.0043"
                           xFract="-0.00050948"
                           y3="2.10907"
                           yFract="0.24988981"
                           z3="4.2286"
                           zFract="0.19030603"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19385"
                           xFract="0.49690166"
                           y3="6.33916"
                           yFract="0.75108531"
                           z3="4.26588"
                           zFract="0.1919838"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.31675"
                           xFract="0.74843009"
                           y3="6.33725"
                           yFract="0.750859"
                           z3="6.44456"
                           zFract="0.2900342"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2024"
                           xFract="0.49791469"
                           y3="2.10353"
                           yFract="0.24923341"
                           z3="4.28918"
                           zFract="0.1930324"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21136"
                           xFract="0.4989763"
                           y3="2.09538"
                           yFract="0.24826777"
                           z3="8.55642"
                           zFract="0.38507741"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.09294"
                           xFract="0.24797867"
                           y3="2.08133"
                           yFract="0.24660308"
                           z3="6.43201"
                           zFract="0.2894694"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00287"
                           xFract="0.00034005"
                           y3="6.32766"
                           yFract="0.74972275"
                           z3="4.26597"
                           zFract="0.19198785"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.04353"
                           xFract="-0.00515758"
                           y3="2.1047"
                           yFract="0.24937204"
                           z3="6.42411"
                           zFract="0.28911386"/>
                     <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="2.0906"
                           xFract="0.24770142"
                           y3="0.02659"
                           yFract="0.00315047"
                           z3="6.12446"
                           zFract="0.27562826"/>
                     <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="0.12513"
                           xFract="0.01482583"
                           y3="0.00739"
                           yFract="0.00087559"
                           z3="4.21759"
                           zFract="0.18981053"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02496"
                           xFract="0.00295735"
                           y3="0.03922"
                           yFract="0.00464692"
                           z3="8.48508"
                           zFract="0.38186679"/>
                     <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="2.10513"
                           xFract="0.24942299"
                           y3="2.18491"
                           yFract="0.25887559"
                           z3="4.2092"
                           zFract="0.18943294"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.06046"
                           xFract="0.24413033"
                           y3="2.0760"
                           yFract="0.24597156"
                           z3="8.57159"
                           zFract="0.38576013"/>
                     <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="4.24104"
                           xFract="0.50249289"
                           y3="2.10859"
                           yFract="0.24983294"
                           z3="6.42574"
                           zFract="0.28918722"/>
                     <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="6.32324"
                           xFract="0.74919905"
                           y3="-0.01064"
                           yFract="-0.00126066"
                           z3="6.42918"
                           zFract="0.28934203"/>
                     <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="4.05691"
                           xFract="0.48067654"
                           y3="0.01979"
                           yFract="0.00234479"
                           z3="4.27185"
                           zFract="0.19225248"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </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">0.008 -0.001 0.008 -0.003 0.007 0.004 0.005 -0.001 0.006 -0.001 0.003 -0.001 -0.000 0.002 -0.001 0.005 -0.001 0.003 0.002 0.001 -0.005 0.008 0.013 -0.003 0.017 -0.004 -0.004 0.011 -0.002 0.003 0.000 -0.001 -0.001 0.016 -0.002 -0.000 0.010 -0.003 -0.001 -0.003 0.003 0.010 -0.001 0.000 0.004 -0.001 0.005 0.006 0.002 0.005 0.008 0.001 0.002 0.004 0.006 -0.002 0.003 0.003 0.003 0.006 0.005 0.009 0.010 0.016 0.002 0.009 0.010 0.006 0.001 0.004 0.001 0.003 0.005 0.005 0.008 0.008 0.005 0.006 0.003 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.007 -0.003 0.009 -0.001 0.006 0.008 0.009 -0.005 0.008 0.004 0.004 -0.000 -0.001 0.003 -0.000 0.004 -0.002 0.003 0.003 0.002 0.001 0.005 0.010 0.004 0.009 -0.004 -0.003 0.008 -0.002 0.004 0.003 -0.000 0.003 0.011 0.002 0.002 0.006 0.001 0.002 0.003 0.074 0.164 0.023 0.042 0.024 0.028 -0.013 0.128 0.070 0.019 0.120 0.015 0.087 0.114 0.027 -0.005 -0.001 0.000 0.051 0.060 0.099 0.157 0.207 0.235 0.011 0.116 0.113 0.073 0.049 0.058 -0.021 0.074 0.080 0.064 0.110 0.101 0.051 0.022 0.054 0.040</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.302 1.556 1.217 1.349 1.331 1.202 1.283 1.257 1.349 -0.725 0.002 -0.000 -0.000 0.001 -0.000 0.001 -0.001 0.000 0.001 0.001 0.354 -0.203 -0.317 0.328 -0.339 0.612 0.586 -0.205 0.200 -0.463 0.011 0.004 0.014 0.003 0.014 0.010 0.001 0.018 0.013 0.021 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">1.317 1.552 1.234 1.345 1.344 1.214 1.297 1.250 1.363 -0.722 0.008 -0.001 -0.002 0.006 -0.001 0.010 -0.003 0.007 0.006 0.004 0.350 -0.190 -0.295 0.329 -0.313 0.604 0.579 -0.186 0.196 -0.457 0.015 0.002 0.016 0.029 0.014 0.012 0.017 0.017 0.014 0.021 0.078 0.174 0.022 0.042 0.029 0.027 -0.008 0.134 0.073 0.024 0.128 0.015 0.089 0.118 0.033 -0.008 0.003 0.003 0.054 0.066 0.104 0.166 0.217 0.251 0.012 0.124 0.122 0.079 0.050 0.062 -0.020 0.078 0.085 0.068 0.118 0.109 0.056 0.028 0.057 0.043</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.280</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.845</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.786</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.911</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.14381354</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.13181816</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.13781585</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.2917</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3355796E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.00464"
                        xFract="0.00054976"
                        y3="4.22586"
                        yFract="0.50069431"
                        z3="6.39239"
                        zFract="0.28768632"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00006"
                        xFract="0.00000711"
                        y3="2.09612"
                        yFract="0.24835545"
                        z3="8.50267"
                        zFract="0.38265842"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.09295"
                        xFract="0.24797986"
                        y3="4.22831"
                        yFract="0.5009846"
                        z3="4.21028"
                        zFract="0.18948155"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.35028"
                        xFract="0.75240284"
                        y3="-0.00342"
                        yFract="-0.00040521"
                        z3="8.52246"
                        zFract="0.38354905"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.09245"
                        xFract="0.24792062"
                        y3="4.2410"
                        yFract="0.50248815"
                        z3="8.50962"
                        zFract="0.3829712"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.10009"
                        xFract="0.24882583"
                        y3="0.00416"
                        yFract="0.00049289"
                        z3="4.19748"
                        zFract="0.18890549"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3128"
                        xFract="0.74796209"
                        y3="4.21769"
                        yFract="0.4997263"
                        z3="4.26409"
                        zFract="0.19190324"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.17009"
                        xFract="0.49408649"
                        y3="-0.04578"
                        yFract="-0.00542417"
                        z3="6.42768"
                        zFract="0.28927453"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.15877"
                        xFract="0.49274526"
                        y3="4.25158"
                        yFract="0.50374171"
                        z3="6.42524"
                        zFract="0.28916472"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.3243"
                        xFract="0.74932464"
                        y3="2.08392"
                        yFract="0.24690995"
                        z3="6.4198"
                        zFract="0.28891989"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.35632"
                        xFract="0.75311848"
                        y3="4.23888"
                        yFract="0.50223697"
                        z3="8.47781"
                        zFract="0.3815396"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.02112"
                        xFract="0.00250237"
                        y3="-0.03795"
                        yFract="-0.00449645"
                        z3="6.38506"
                        zFract="0.28735644"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.01197"
                        xFract="0.00141825"
                        y3="6.33813"
                        yFract="0.75096327"
                        z3="8.68666"
                        zFract="0.39093879"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.30182"
                        xFract="0.74666114"
                        y3="-0.00574"
                        yFract="-0.00068009"
                        z3="4.25661"
                        zFract="0.19156661"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.08889"
                        xFract="0.24749882"
                        y3="-0.02317"
                        yFract="-0.00274526"
                        z3="8.68706"
                        zFract="0.3909568"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.08865"
                        xFract="0.24747038"
                        y3="6.34327"
                        yFract="0.75157227"
                        z3="6.45862"
                        zFract="0.29066697"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.21352"
                        xFract="0.49923223"
                        y3="6.33224"
                        yFract="0.7502654"
                        z3="8.72825"
                        zFract="0.39281053"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="-0.00475"
                        xFract="-0.0005628"
                        y3="2.10885"
                        yFract="0.24986374"
                        z3="4.23014"
                        zFract="0.19037534"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.1948"
                        xFract="0.49701422"
                        y3="6.33984"
                        yFract="0.75116588"
                        z3="4.2633"
                        zFract="0.19186769"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.31692"
                        xFract="0.74845024"
                        y3="6.33603"
                        yFract="0.75071445"
                        z3="6.44897"
                        zFract="0.29023267"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="4.20216"
                        xFract="0.49788626"
                        y3="2.10161"
                        yFract="0.24900592"
                        z3="4.29361"
                        zFract="0.19323177"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.21016"
                        xFract="0.49883412"
                        y3="2.09594"
                        yFract="0.24833412"
                        z3="8.56147"
                        zFract="0.38530468"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.09216"
                        xFract="0.24788626"
                        y3="2.08258"
                        yFract="0.24675118"
                        z3="6.43595"
                        zFract="0.28964671"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.00102"
                        xFract="0.00012085"
                        y3="6.32678"
                        yFract="0.74961848"
                        z3="4.26878"
                        zFract="0.19211431"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-0.04162"
                        xFract="-0.00493128"
                        y3="2.10239"
                        yFract="0.24909834"
                        z3="6.42623"
                        zFract="0.28920927"/>
                  <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="2.08912"
                        xFract="0.24752607"
                        y3="0.02104"
                        yFract="0.00249289"
                        z3="6.13647"
                        zFract="0.27616877"/>
                  <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="0.12326"
                        xFract="0.01460427"
                        y3="0.00844"
                        yFract="0.0010"
                        z3="4.22331"
                        zFract="0.19006796"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.0239"
                        xFract="0.00283175"
                        y3="0.03893"
                        yFract="0.00461256"
                        z3="8.49265"
                        zFract="0.38220747"/>
                  <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="2.10406"
                        xFract="0.24929621"
                        y3="2.18477"
                        yFract="0.258859"
                        z3="4.21369"
                        zFract="0.18963501"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.05741"
                        xFract="0.24376896"
                        y3="2.07426"
                        yFract="0.2457654"
                        z3="8.57499"
                        zFract="0.38591314"/>
                  <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="4.23918"
                        xFract="0.50227251"
                        y3="2.10717"
                        yFract="0.24966469"
                        z3="6.43287"
                        zFract="0.2895081"/>
                  <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="6.32426"
                        xFract="0.74931991"
                        y3="-0.0080"
                        yFract="-0.00094787"
                        z3="6.43144"
                        zFract="0.28944374"/>
                  <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="4.05801"
                        xFract="0.48080687"
                        y3="0.02088"
                        yFract="0.00247393"
                        z3="4.27742"
                        zFract="0.19250315"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.18429"
                        xFract="0.49576896"
                        y3="-0.0287"
                        yFract="-0.00340047"
                        z3="8.54658"
                        zFract="0.38463456"/>
                  <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="6.31463"
                        xFract="0.74817891"
                        y3="2.09819"
                        yFract="0.24860071"
                        z3="4.31388"
                        zFract="0.19414401"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.37197"
                        xFract="0.75497275"
                        y3="2.09245"
                        yFract="0.24792062"
                        z3="8.54185"
                        zFract="0.38442169"/>
                  <atom elementType="O"
                        id="a61"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
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      </module>
   </module>
</module>
