<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
                        x3="0.0000"
                        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"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
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                        z3="6.32958876"
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                        xFract="0.0000"
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                        yFract="0.7500"
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                        xFract="0.2500"
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                  <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="a33 a72" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
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                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a78" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a38 a79" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a77" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
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                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <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="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.3">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           zFract="0.28491134"/>
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                           xFract="0.74811493"
                           y3="2.12391"
                           yFract="0.2516481"
                           z3="6.32343"
                           zFract="0.28458281"/>
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                           zFract="0.0000"/>
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                           y3="4.2200"
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                           y3="6.32844"
                           yFract="0.74981517"
                           z3="6.33566"
                           zFract="0.28513321"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           x3="6.32288"
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                           x3="0.01255"
                           xFract="0.00148697"
                           y3="2.11961"
                           yFract="0.25113863"
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                           xFract="0.74895853"
                           y3="-0.00186"
                           yFract="-0.00022038"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.50018128"
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                           yFract="0.0002263"
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1090"
                           xFract="0.24988152"
                           y3="-0.00128"
                           yFract="-0.00015166"
                           z3="4.24159"
                           zFract="0.19089064"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00187"
                           xFract="0.00022156"
                           y3="4.22442"
                           yFract="0.5005237"
                           z3="6.34693"
                           zFract="0.28564041"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01452"
                           xFract="0.00172038"
                           y3="-0.00572"
                           yFract="-0.00067773"
                           z3="6.33082"
                           zFract="0.28491539"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31281"
                           xFract="0.74796327"
                           y3="2.12504"
                           yFract="0.25178199"
                           z3="6.32293"
                           zFract="0.28456031"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00947"
                           xFract="0.00112204"
                           y3="6.31964"
                           yFract="0.74877251"
                           z3="8.43127"
                           zFract="0.37944509"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11734"
                           xFract="0.25086967"
                           y3="6.32831"
                           yFract="0.74979976"
                           z3="6.33615"
                           zFract="0.28515527"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32231"
                           xFract="0.74908886"
                           y3="-0.00696"
                           yFract="-0.00082464"
                           z3="4.22662"
                           zFract="0.19021692"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01356"
                           xFract="0.00160664"
                           y3="2.12038"
                           yFract="0.25122986"
                           z3="8.4323"
                           zFract="0.37949145"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3205"
                           xFract="0.74887441"
                           y3="-0.00201"
                           yFract="-0.00023815"
                           z3="8.42478"
                           zFract="0.37915302"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21959"
                           xFract="0.49995142"
                           y3="4.21772"
                           yFract="0.49972986"
                           z3="6.34476"
                           zFract="0.28554275"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11111"
                           xFract="0.25013152"
                           y3="4.22165"
                           yFract="0.5001955"
                           z3="8.47985"
                           zFract="0.38163141"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21284"
                           xFract="0.49915166"
                           y3="0.00206"
                           yFract="0.00024408"
                           z3="6.33798"
                           zFract="0.28523762"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33189"
                           xFract="0.75022393"
                           y3="4.21919"
                           yFract="0.49990403"
                           z3="8.46234"
                           zFract="0.38084338"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32679"
                           xFract="0.74961967"
                           y3="4.21879"
                           yFract="0.49985664"
                           z3="4.22973"
                           zFract="0.19035689"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00168"
                           xFract="-0.00019905"
                           y3="6.33097"
                           yFract="0.75011493"
                           z3="4.2257"
                           zFract="0.19017552"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11116"
                           xFract="0.25013744"
                           y3="-0.00141"
                           yFract="-0.00016706"
                           z3="8.4705"
                           zFract="0.38121062"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22184"
                           xFract="0.50021801"
                           y3="2.11041"
                           yFract="0.25004858"
                           z3="4.22636"
                           zFract="0.19020522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22059"
                           xFract="0.50006991"
                           y3="6.33011"
                           yFract="0.75001303"
                           z3="4.22301"
                           zFract="0.19005446"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00005"
                           xFract="-0.00000592"
                           y3="2.11217"
                           yFract="0.25025711"
                           z3="4.22895"
                           zFract="0.19032178"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21251"
                           xFract="0.49911256"
                           y3="6.32732"
                           yFract="0.74968246"
                           z3="8.44757"
                           zFract="0.38017867"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32688"
                           xFract="0.74963033"
                           y3="6.32448"
                           yFract="0.74934597"
                           z3="6.33566"
                           zFract="0.28513321"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12042"
                           xFract="0.2512346"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="6.34445"
                           zFract="0.2855288"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11151"
                           xFract="0.25017891"
                           y3="4.21965"
                           yFract="0.49995853"
                           z3="4.23443"
                           zFract="0.19056841"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2129"
                           xFract="0.49915877"
                           y3="2.11286"
                           yFract="0.25033886"
                           z3="8.44469"
                           zFract="0.38004905"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.02569"
                           xFract="-0.00304384"
                           y3="2.11189"
                           yFract="0.25022393"
                           z3="6.34293"
                           zFract="0.2854604"/>
                     <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="2.10631"
                           xFract="0.2495628"
                           y3="-0.01956"
                           yFract="-0.00231754"
                           z3="6.27237"
                           zFract="0.28228488"/>
                     <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="-0.00365"
                           xFract="-0.00043246"
                           y3="0.00474"
                           yFract="0.00056161"
                           z3="4.21694"
                           zFract="0.18978128"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01371"
                           xFract="-0.00162441"
                           y3="0.00038"
                           yFract="0.00004502"
                           z3="8.44749"
                           zFract="0.38017507"/>
                     <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="2.10721"
                           xFract="0.24966943"
                           y3="2.09384"
                           yFract="0.24808531"
                           z3="4.1988"
                           zFract="0.1889649"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10298"
                           xFract="0.24916825"
                           y3="2.12154"
                           yFract="0.2513673"
                           z3="8.46249"
                           zFract="0.38085014"/>
                     <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="4.23935"
                           xFract="0.50229265"
                           y3="2.11412"
                           yFract="0.25048815"
                           z3="6.33376"
                           zFract="0.2850477"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75162915"
                           y3="0.0273"
                           yFract="0.0032346"
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                           zFract="0.28437579"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50032583"
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                           zFract="0.18906706"/>
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                           xFract="0.49997038"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.75071445"
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                           yFract="0.24545024"
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                           xFract="0.75152251"
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                           yFract="0.24950711"
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                           xFract="0.0000"
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                           xFract="0.00192417"
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                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" 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="2.10886"
                           xFract="0.24986493"
                           y3="-0.00147"
                           yFract="-0.00017417"
                           z3="4.24485"
                           zFract="0.19103735"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00215"
                           xFract="0.00025474"
                           y3="4.22508"
                           yFract="0.5006019"
                           z3="6.34952"
                           zFract="0.28575698"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01668"
                           xFract="0.0019763"
                           y3="-0.00658"
                           yFract="-0.00077962"
                           z3="6.3310"
                           zFract="0.28492349"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31024"
                           xFract="0.74765877"
                           y3="2.12728"
                           yFract="0.25204739"
                           z3="6.32194"
                           zFract="0.28451575"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01088"
                           xFract="0.0012891"
                           y3="6.3181"
                           yFract="0.74859005"
                           z3="8.43002"
                           zFract="0.37938884"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11843"
                           xFract="0.25099882"
                           y3="6.32806"
                           yFract="0.74977014"
                           z3="6.33713"
                           zFract="0.28519937"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32116"
                           xFract="0.74895261"
                           y3="-0.0080"
                           yFract="-0.00094787"
                           z3="4.22764"
                           zFract="0.19026283"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01558"
                           xFract="0.00184597"
                           y3="2.12193"
                           yFract="0.25141351"
                           z3="8.43121"
                           zFract="0.37944239"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31909"
                           xFract="0.74870735"
                           y3="-0.00232"
                           yFract="-0.00027488"
                           z3="8.42257"
                           zFract="0.37905356"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21953"
                           xFract="0.49994431"
                           y3="4.21737"
                           yFract="0.49968839"
                           z3="6.34702"
                           zFract="0.28564446"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11127"
                           xFract="0.25015047"
                           y3="4.2219"
                           yFract="0.50022512"
                           z3="8.48585"
                           zFract="0.38190144"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21178"
                           xFract="0.49902607"
                           y3="0.00237"
                           yFract="0.00028081"
                           z3="6.33923"
                           zFract="0.28529388"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33217"
                           xFract="0.75025711"
                           y3="4.21907"
                           yFract="0.49988981"
                           z3="8.46573"
                           zFract="0.38099595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32631"
                           xFract="0.7495628"
                           y3="4.21861"
                           yFract="0.49983531"
                           z3="4.23122"
                           zFract="0.19042394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00193"
                           xFract="-0.00022867"
                           y3="6.33111"
                           yFract="0.75013152"
                           z3="4.22658"
                           zFract="0.19021512"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11134"
                           xFract="0.25015877"
                           y3="-0.00162"
                           yFract="-0.00019194"
                           z3="8.47512"
                           zFract="0.38141854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22211"
                           xFract="0.50025"
                           y3="2.11048"
                           yFract="0.25005687"
                           z3="4.22734"
                           zFract="0.19024932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22067"
                           xFract="0.50007938"
                           y3="6.33012"
                           yFract="0.75001422"
                           z3="4.22348"
                           zFract="0.19007561"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00006"
                           xFract="-0.00000711"
                           y3="2.11249"
                           yFract="0.25029502"
                           z3="4.23031"
                           zFract="0.19038299"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21139"
                           xFract="0.49897986"
                           y3="6.32692"
                           yFract="0.74963507"
                           z3="8.44876"
                           zFract="0.38023222"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32641"
                           xFract="0.74957464"
                           y3="6.32366"
                           yFract="0.74924882"
                           z3="6.33657"
                           zFract="0.28517417"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.12197"
                           xFract="0.25141825"
                           y3="2.10769"
                           yFract="0.2497263"
                           z3="6.34667"
                           zFract="0.28562871"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11173"
                           xFract="0.25020498"
                           y3="4.2196"
                           yFract="0.49995261"
                           z3="4.23661"
                           zFract="0.19066652"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21184"
                           xFract="0.49903318"
                           y3="2.11329"
                           yFract="0.25038981"
                           z3="8.44545"
                           zFract="0.38008326"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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"
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                     <bond atomRefs2="a27 a62" order="S"/>
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                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10796"
                           xFract="0.24975829"
                           y3="-0.00261"
                           yFract="-0.00030924"
                           z3="4.26437"
                           zFract="0.19191584"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00383"
                           xFract="0.00045379"
                           y3="4.22904"
                           yFract="0.50107109"
                           z3="6.36506"
                           zFract="0.28645635"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02969"
                           xFract="0.00351777"
                           y3="-0.0117"
                           yFract="-0.00138626"
                           z3="6.3321"
                           zFract="0.284973"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.29485"
                           xFract="0.74583531"
                           y3="2.14075"
                           yFract="0.25364336"
                           z3="6.31597"
                           zFract="0.28424707"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01936"
                           xFract="0.00229384"
                           y3="6.30882"
                           yFract="0.74749052"
                           z3="8.42256"
                           zFract="0.37905311"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12501"
                           xFract="0.25177844"
                           y3="6.32655"
                           yFract="0.74959123"
                           z3="6.3430"
                           zFract="0.28546355"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31427"
                           xFract="0.74813626"
                           y3="-0.01423"
                           yFract="-0.00168602"
                           z3="4.23374"
                           zFract="0.19053735"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02773"
                           xFract="0.00328555"
                           y3="2.13123"
                           yFract="0.2525154"
                           z3="8.42467"
                           zFract="0.37914806"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31058"
                           xFract="0.74769905"
                           y3="-0.00412"
                           yFract="-0.00048815"
                           z3="8.40929"
                           zFract="0.3784559"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21916"
                           xFract="0.49990047"
                           y3="4.21533"
                           yFract="0.49944668"
                           z3="6.36061"
                           zFract="0.28625608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11227"
                           xFract="0.25026896"
                           y3="4.22337"
                           yFract="0.50039929"
                           z3="8.5219"
                           zFract="0.38352385"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20537"
                           xFract="0.49826659"
                           y3="0.00422"
                           yFract="0.0005"
                           z3="6.34674"
                           zFract="0.28563186"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33387"
                           xFract="0.75045853"
                           y3="4.21835"
                           yFract="0.4998045"
                           z3="8.48609"
                           zFract="0.38191224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32344"
                           xFract="0.74922275"
                           y3="4.21753"
                           yFract="0.49970735"
                           z3="4.24012"
                           zFract="0.19082448"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00344"
                           xFract="-0.00040758"
                           y3="6.33198"
                           yFract="0.7502346"
                           z3="4.23187"
                           zFract="0.1904532"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11238"
                           xFract="0.25028199"
                           y3="-0.00288"
                           yFract="-0.00034123"
                           z3="8.5028"
                           zFract="0.38266427"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22376"
                           xFract="0.5004455"
                           y3="2.11085"
                           yFract="0.25010071"
                           z3="4.23322"
                           zFract="0.19051395"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2212"
                           xFract="0.50014218"
                           y3="6.33022"
                           yFract="0.75002607"
                           z3="4.22636"
                           zFract="0.19020522"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="2.11443"
                           yFract="0.25052488"
                           z3="4.23851"
                           zFract="0.19075203"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20467"
                           xFract="0.49818365"
                           y3="6.32451"
                           yFract="0.74934953"
                           z3="8.4559"
                           zFract="0.38055356"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32361"
                           xFract="0.74924289"
                           y3="6.31872"
                           yFract="0.74866351"
                           z3="6.3420"
                           zFract="0.28541854"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1313"
                           xFract="0.2525237"
                           y3="2.10589"
                           yFract="0.24951303"
                           z3="6.35998"
                           zFract="0.28622772"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11308"
                           xFract="0.25036493"
                           y3="4.21928"
                           yFract="0.49991469"
                           z3="4.24971"
                           zFract="0.19125608"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20549"
                           xFract="0.49828081"
                           y3="2.11585"
                           yFract="0.25069313"
                           z3="8.45001"
                           zFract="0.38028848"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.05254"
                           xFract="-0.00622512"
                           y3="2.11386"
                           yFract="0.25045735"
                           z3="6.35686"
                           zFract="0.28608731"/>
                     <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="2.10245"
                           xFract="0.24910545"
                           y3="-0.0400"
                           yFract="-0.00473934"
                           z3="6.21257"
                           zFract="0.27959361"/>
                     <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="-0.00747"
                           xFract="-0.00088507"
                           y3="0.00969"
                           yFract="0.0011481"
                           z3="4.21395"
                           zFract="0.18964671"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.02804"
                           xFract="-0.00332227"
                           y3="0.00078"
                           yFract="0.00009242"
                           z3="8.45574"
                           zFract="0.38054635"/>
                     <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="2.1043"
                           xFract="0.24932464"
                           y3="2.07696"
                           yFract="0.24608531"
                           z3="4.17686"
                           zFract="0.1879775"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09564"
                           xFract="0.24829858"
                           y3="2.13359"
                           yFract="0.25279502"
                           z3="8.48641"
                           zFract="0.38192664"/>
                     <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="4.25957"
                           xFract="0.50468839"
                           y3="2.11843"
                           yFract="0.25099882"
                           z3="6.33812"
                           zFract="0.28524392"/>
                     <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="6.35811"
                           xFract="0.75333057"
                           y3="0.05584"
                           yFract="0.00661611"
                           z3="6.30759"
                           zFract="0.28386994"/>
                     <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="4.22562"
                           xFract="0.50066588"
                           y3="-0.01571"
                           yFract="-0.00186137"
                           z3="4.18151"
                           zFract="0.18818677"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21948"
                           xFract="0.49993839"
                           y3="-0.00101"
                           yFract="-0.00011967"
                           z3="8.47117"
                           zFract="0.38124077"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.10482"
                           xFract="0.24938626"
                           y3="-0.0050"
                           yFract="-0.00059242"
                           z3="4.23714"
                           zFract="0.19069037"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0111"
                           xFract="0.00131517"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="6.36012"
                           zFract="0.28623402"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02587"
                           xFract="0.00306517"
                           y3="-0.00692"
                           yFract="-0.00081991"
                           z3="6.33751"
                           zFract="0.28521647"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.30713"
                           xFract="0.74729028"
                           y3="2.13494"
                           yFract="0.25295498"
                           z3="6.31796"
                           zFract="0.28433663"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0191"
                           xFract="0.00226303"
                           y3="6.31177"
                           yFract="0.74784005"
                           z3="8.42918"
                           zFract="0.37935104"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12504"
                           xFract="0.25178199"
                           y3="6.32168"
                           yFract="0.74901422"
                           z3="6.34296"
                           zFract="0.28546175"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31567"
                           xFract="0.74830213"
                           y3="-0.00982"
                           yFract="-0.00116351"
                           z3="4.23784"
                           zFract="0.19072187"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01943"
                           xFract="0.00230213"
                           y3="2.12679"
                           yFract="0.25198934"
                           z3="8.42261"
                           zFract="0.37905536"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31426"
                           xFract="0.74813507"
                           y3="0.00164"
                           yFract="0.00019431"
                           z3="8.40028"
                           zFract="0.37805041"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21488"
                           xFract="0.49939336"
                           y3="4.21799"
                           yFract="0.49976185"
                           z3="6.35771"
                           zFract="0.28612556"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10892"
                           xFract="0.24987204"
                           y3="4.22559"
                           yFract="0.50066232"
                           z3="8.54017"
                           zFract="0.38434608"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20861"
                           xFract="0.49865047"
                           y3="0.00312"
                           yFract="0.00036967"
                           z3="6.34711"
                           zFract="0.28564851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33584"
                           xFract="0.75069194"
                           y3="4.21246"
                           yFract="0.49910664"
                           z3="8.50404"
                           zFract="0.38272007"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32259"
                           xFract="0.74912204"
                           y3="4.21283"
                           yFract="0.49915047"
                           z3="4.22856"
                           zFract="0.19030423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00266"
                           xFract="-0.00031517"
                           y3="6.3343"
                           yFract="0.75050948"
                           z3="4.23651"
                           zFract="0.19066202"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1036"
                           xFract="0.24924171"
                           y3="-0.00566"
                           yFract="-0.00067062"
                           z3="8.52192"
                           zFract="0.38352475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22664"
                           xFract="0.50078673"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="4.22825"
                           zFract="0.19029028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21893"
                           xFract="0.49987322"
                           y3="6.3328"
                           yFract="0.75033175"
                           z3="4.22104"
                           zFract="0.1899658"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00385"
                           xFract="-0.00045616"
                           y3="2.11355"
                           yFract="0.25042062"
                           z3="4.24819"
                           zFract="0.19118767"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20366"
                           xFract="0.49806398"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="8.46545"
                           zFract="0.38098335"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32617"
                           xFract="0.74954621"
                           y3="6.31977"
                           yFract="0.74878791"
                           z3="6.34904"
                           zFract="0.28573537"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1279"
                           xFract="0.25212085"
                           y3="2.11025"
                           yFract="0.25002962"
                           z3="6.36714"
                           zFract="0.28654995"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1120"
                           xFract="0.25023697"
                           y3="4.21759"
                           yFract="0.49971445"
                           z3="4.2332"
                           zFract="0.19051305"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21243"
                           xFract="0.49910308"
                           y3="2.11422"
                           yFract="0.2505"
                           z3="8.46397"
                           zFract="0.38091674"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.03891"
                           xFract="-0.00461019"
                           y3="2.11546"
                           yFract="0.25064692"
                           z3="6.36195"
                           zFract="0.28631638"/>
                     <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="2.09879"
                           xFract="0.2486718"
                           y3="-0.03433"
                           yFract="-0.00406754"
                           z3="6.21258"
                           zFract="0.27959406"/>
                     <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="-0.00551"
                           xFract="-0.00065284"
                           y3="0.00396"
                           yFract="0.00046919"
                           z3="4.21057"
                           zFract="0.1894946"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01297"
                           xFract="-0.00153673"
                           y3="-0.0018"
                           yFract="-0.00021327"
                           z3="8.45528"
                           zFract="0.38052565"/>
                     <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="2.10433"
                           xFract="0.2493282"
                           y3="2.05987"
                           yFract="0.24406043"
                           z3="4.18022"
                           zFract="0.18812871"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10098"
                           xFract="0.24893128"
                           y3="2.14064"
                           yFract="0.25363033"
                           z3="8.49484"
                           zFract="0.38230603"/>
                     <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="4.24667"
                           xFract="0.50315995"
                           y3="2.12286"
                           yFract="0.2515237"
                           z3="6.33135"
                           zFract="0.28493924"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75364692"
                           y3="0.04277"
                           yFract="0.00506754"
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                           zFract="0.28419982"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50019431"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75223815"
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                           yFract="0.25057701"
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                           xFract="0.0000"
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                           xFract="0.24278555"
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                           yFract="0.50362678"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.00370498"
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                           yFract="0.49932227"
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                           yFract="0.50006043"
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                           xFract="0.2500"
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                           yFract="0.74651303"
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                           xFract="0.5000"
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                           xFract="0.49642654"
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                           zFract="0.18941449"/>
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                     <bond atomRefs2="a33 a79" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.10128"
                           xFract="0.24896682"
                           y3="-0.00784"
                           yFract="-0.00092891"
                           z3="4.21393"
                           zFract="0.18964581"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01922"
                           xFract="0.00227725"
                           y3="4.21954"
                           yFract="0.4999455"
                           z3="6.35923"
                           zFract="0.28619397"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02545"
                           xFract="0.0030154"
                           y3="-0.00331"
                           yFract="-0.00039218"
                           z3="6.34349"
                           zFract="0.2854856"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31578"
                           xFract="0.74831517"
                           y3="2.13258"
                           yFract="0.25267536"
                           z3="6.3184"
                           zFract="0.28435644"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02118"
                           xFract="0.00250948"
                           y3="6.3123"
                           yFract="0.74790284"
                           z3="8.43407"
                           zFract="0.37957111"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12689"
                           xFract="0.25200118"
                           y3="6.31613"
                           yFract="0.74835664"
                           z3="6.34453"
                           zFract="0.2855324"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31523"
                           xFract="0.74825"
                           y3="-0.00691"
                           yFract="-0.00081872"
                           z3="4.24383"
                           zFract="0.19099145"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01407"
                           xFract="0.00166706"
                           y3="2.12471"
                           yFract="0.25174289"
                           z3="8.41863"
                           zFract="0.37887624"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31578"
                           xFract="0.74831517"
                           y3="0.00719"
                           yFract="0.0008519"
                           z3="8.38713"
                           zFract="0.3774586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21029"
                           xFract="0.49884953"
                           y3="4.22022"
                           yFract="0.50002607"
                           z3="6.35842"
                           zFract="0.28615752"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10567"
                           xFract="0.24948697"
                           y3="4.22833"
                           yFract="0.50098697"
                           z3="8.56935"
                           zFract="0.38565932"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21023"
                           xFract="0.49884242"
                           y3="0.00248"
                           yFract="0.00029384"
                           z3="6.34957"
                           zFract="0.28575923"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33838"
                           xFract="0.75099289"
                           y3="4.20608"
                           yFract="0.49835071"
                           z3="8.52855"
                           zFract="0.38382313"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32091"
                           xFract="0.74892299"
                           y3="4.20759"
                           yFract="0.49852962"
                           z3="4.21887"
                           zFract="0.18986814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00226"
                           xFract="-0.00026777"
                           y3="6.33699"
                           yFract="0.7508282"
                           z3="4.24285"
                           zFract="0.19094734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09466"
                           xFract="0.24818246"
                           y3="-0.00893"
                           yFract="-0.00105806"
                           z3="8.54968"
                           zFract="0.38477408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23013"
                           xFract="0.50120024"
                           y3="2.10664"
                           yFract="0.2496019"
                           z3="4.22465"
                           zFract="0.19012826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21669"
                           xFract="0.49960782"
                           y3="6.33555"
                           yFract="0.75065758"
                           z3="4.21626"
                           zFract="0.18975068"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00779"
                           xFract="-0.00092299"
                           y3="2.11317"
                           yFract="0.25037559"
                           z3="4.26063"
                           zFract="0.19174752"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20073"
                           xFract="0.49771682"
                           y3="6.32633"
                           yFract="0.74956517"
                           z3="8.47745"
                           zFract="0.3815234"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32808"
                           xFract="0.74977251"
                           y3="6.3195"
                           yFract="0.74875592"
                           z3="6.35794"
                           zFract="0.28613591"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1269"
                           xFract="0.25200237"
                           y3="2.11434"
                           yFract="0.25051422"
                           z3="6.37835"
                           zFract="0.28705446"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11124"
                           xFract="0.25014692"
                           y3="4.21573"
                           yFract="0.49949408"
                           z3="4.21949"
                           zFract="0.18989604"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21796"
                           xFract="0.49975829"
                           y3="2.11321"
                           yFract="0.25038033"
                           z3="8.47991"
                           zFract="0.38163411"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a33 a79" order="S"/>
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.09804"
                           xFract="0.24858294"
                           y3="-0.00476"
                           yFract="-0.00056398"
                           z3="4.20821"
                           zFract="0.18938839"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01772"
                           xFract="0.00209953"
                           y3="4.22973"
                           yFract="0.50115284"
                           z3="6.35425"
                           zFract="0.28596985"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.03811"
                           xFract="0.0045154"
                           y3="-0.00887"
                           yFract="-0.00105095"
                           z3="6.3418"
                           zFract="0.28540954"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31277"
                           xFract="0.74795853"
                           y3="2.14523"
                           yFract="0.25417417"
                           z3="6.31532"
                           zFract="0.28421782"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02061"
                           xFract="0.00244194"
                           y3="6.31069"
                           yFract="0.74771209"
                           z3="8.44268"
                           zFract="0.3799586"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12637"
                           xFract="0.25193957"
                           y3="6.31861"
                           yFract="0.74865047"
                           z3="6.34548"
                           zFract="0.28557516"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31529"
                           xFract="0.74825711"
                           y3="-0.01214"
                           yFract="-0.00143839"
                           z3="4.23915"
                           zFract="0.19078083"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01743"
                           xFract="0.00206517"
                           y3="2.12709"
                           yFract="0.25202488"
                           z3="8.43087"
                           zFract="0.37942709"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.31185"
                           xFract="0.74784953"
                           y3="0.00403"
                           yFract="0.00047749"
                           z3="8.39198"
                           zFract="0.37767687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20837"
                           xFract="0.49862204"
                           y3="4.22242"
                           yFract="0.50028673"
                           z3="6.3568"
                           zFract="0.28608461"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10739"
                           xFract="0.24969076"
                           y3="4.22706"
                           yFract="0.50083649"
                           z3="8.59341"
                           zFract="0.38674212"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19684"
                           xFract="0.49725592"
                           y3="0.00213"
                           yFract="0.00025237"
                           z3="6.35064"
                           zFract="0.28580738"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33785"
                           xFract="0.75093009"
                           y3="4.20982"
                           yFract="0.49879384"
                           z3="8.54986"
                           zFract="0.38478218"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32056"
                           xFract="0.74888152"
                           y3="4.20955"
                           yFract="0.49876185"
                           z3="4.19671"
                           zFract="0.18887084"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00738"
                           xFract="-0.00087441"
                           y3="6.34065"
                           yFract="0.75126185"
                           z3="4.24946"
                           zFract="0.19124482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0931"
                           xFract="0.24799763"
                           y3="-0.00905"
                           yFract="-0.00107227"
                           z3="8.57213"
                           zFract="0.38578443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22756"
                           xFract="0.50089573"
                           y3="2.10165"
                           yFract="0.24901066"
                           z3="4.21978"
                           zFract="0.18990909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="6.34044"
                           yFract="0.75123697"
                           z3="4.21113"
                           zFract="0.1895198"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00543"
                           xFract="-0.00064336"
                           y3="2.1095"
                           yFract="0.24994076"
                           z3="4.26203"
                           zFract="0.19181053"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2034"
                           xFract="0.49803318"
                           y3="6.3280"
                           yFract="0.74976303"
                           z3="8.49132"
                           zFract="0.38214761"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3313"
                           xFract="0.75015403"
                           y3="6.30797"
                           yFract="0.74738981"
                           z3="6.36655"
                           zFract="0.2865234"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.13344"
                           xFract="0.25277725"
                           y3="2.11279"
                           yFract="0.25033057"
                           z3="6.39098"
                           zFract="0.28762286"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11339"
                           xFract="0.25040166"
                           y3="4.20934"
                           yFract="0.49873697"
                           z3="4.21088"
                           zFract="0.18950855"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21672"
                           xFract="0.49961137"
                           y3="2.11205"
                           yFract="0.25024289"
                           z3="8.4938"
                           zFract="0.38225923"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.02501"
                           xFract="-0.00296327"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="6.37706"
                           zFract="0.2869964"/>
                     <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="2.09656"
                           xFract="0.24840758"
                           y3="-0.02762"
                           yFract="-0.00327251"
                           z3="6.1869"
                           zFract="0.27843834"/>
                     <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="-0.00879"
                           xFract="-0.00104147"
                           y3="-0.00435"
                           yFract="-0.0005154"
                           z3="4.20577"
                           zFract="0.18927858"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00613"
                           xFract="0.0007263"
                           y3="-0.00165"
                           yFract="-0.0001955"
                           z3="8.46055"
                           zFract="0.38076283"/>
                     <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="2.09662"
                           xFract="0.24841469"
                           y3="2.01986"
                           yFract="0.23931991"
                           z3="4.18087"
                           zFract="0.18815797"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10664"
                           xFract="0.2496019"
                           y3="2.16009"
                           yFract="0.25593483"
                           z3="8.5266"
                           zFract="0.38373537"/>
                     <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="4.23774"
                           xFract="0.5021019"
                           y3="2.13319"
                           yFract="0.25274763"
                           z3="6.32379"
                           zFract="0.28459901"/>
                     <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="6.37247"
                           xFract="0.75503199"
                           y3="0.03639"
                           yFract="0.00431161"
                           z3="6.33476"
                           zFract="0.28509271"/>
                     <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="0.49988152"
                           y3="-0.01073"
                           yFract="-0.00127133"
                           z3="4.13843"
                           zFract="0.18624797"/>
                     <atom elementType="O"
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                           xFract="0.49635308"
                           y3="-0.00533"
                           yFract="-0.00063152"
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                           zFract="0.38368002"/>
                     <atom elementType="O"
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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"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.09593"
                           xFract="0.24833294"
                           y3="-0.00524"
                           yFract="-0.00062085"
                           z3="4.21066"
                           zFract="0.18949865"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01963"
                           xFract="0.00232583"
                           y3="4.22778"
                           yFract="0.5009218"
                           z3="6.35167"
                           zFract="0.28585374"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04222"
                           xFract="0.00500237"
                           y3="-0.00913"
                           yFract="-0.00108175"
                           z3="6.34321"
                           zFract="0.285473"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31255"
                           xFract="0.74793246"
                           y3="2.15243"
                           yFract="0.25502725"
                           z3="6.31735"
                           zFract="0.28430918"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02213"
                           xFract="0.00262204"
                           y3="6.30848"
                           yFract="0.74745024"
                           z3="8.45443"
                           zFract="0.3804874"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12877"
                           xFract="0.25222393"
                           y3="6.3178"
                           yFract="0.7485545"
                           z3="6.34969"
                           zFract="0.28576463"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31619"
                           xFract="0.74836374"
                           y3="-0.01366"
                           yFract="-0.00161848"
                           z3="4.24274"
                           zFract="0.19094239"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02101"
                           xFract="0.00248934"
                           y3="2.12933"
                           yFract="0.25229028"
                           z3="8.44337"
                           zFract="0.37998965"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30714"
                           xFract="0.74729147"
                           y3="0.00223"
                           yFract="0.00026422"
                           z3="8.40274"
                           zFract="0.37816112"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20686"
                           xFract="0.49844313"
                           y3="4.22378"
                           yFract="0.50044787"
                           z3="6.35881"
                           zFract="0.28617507"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11117"
                           xFract="0.25013863"
                           y3="4.22508"
                           yFract="0.5006019"
                           z3="8.60861"
                           zFract="0.38742619"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18904"
                           xFract="0.49633175"
                           y3="0.00189"
                           yFract="0.00022393"
                           z3="6.35478"
                           zFract="0.2859937"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3336"
                           xFract="0.75042654"
                           y3="4.21255"
                           yFract="0.4991173"
                           z3="8.5660"
                           zFract="0.38550855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32308"
                           xFract="0.74918009"
                           y3="4.21369"
                           yFract="0.49925237"
                           z3="4.18458"
                           zFract="0.18832493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.01198"
                           xFract="-0.00141943"
                           y3="6.34199"
                           yFract="0.75142062"
                           z3="4.25165"
                           zFract="0.19134338"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09607"
                           xFract="0.24834953"
                           y3="-0.00775"
                           yFract="-0.00091825"
                           z3="8.59276"
                           zFract="0.38671287"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22234"
                           xFract="0.50027725"
                           y3="2.09648"
                           yFract="0.2483981"
                           z3="4.21744"
                           zFract="0.18980378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22349"
                           xFract="0.50041351"
                           y3="6.34359"
                           yFract="0.75161019"
                           z3="4.2125"
                           zFract="0.18958146"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00207"
                           xFract="-0.00024526"
                           y3="2.10588"
                           yFract="0.24951185"
                           z3="4.26444"
                           zFract="0.19191899"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20522"
                           xFract="0.49824882"
                           y3="6.32917"
                           yFract="0.74990166"
                           z3="8.50443"
                           zFract="0.38273762"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33019"
                           xFract="0.75002251"
                           y3="6.29763"
                           yFract="0.74616469"
                           z3="6.37449"
                           zFract="0.28688074"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.13758"
                           xFract="0.25326777"
                           y3="2.11334"
                           yFract="0.25039573"
                           z3="6.40634"
                           zFract="0.28831413"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11512"
                           xFract="0.25060664"
                           y3="4.20147"
                           yFract="0.4978045"
                           z3="4.21556"
                           zFract="0.18971917"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21524"
                           xFract="0.49943602"
                           y3="2.11127"
                           yFract="0.25015047"
                           z3="8.50557"
                           zFract="0.38278893"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.01846"
                           xFract="-0.0021872"
                           y3="2.10469"
                           yFract="0.24937085"
                           z3="6.3812"
                           zFract="0.28718272"/>
                     <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="2.1073"
                           xFract="0.24968009"
                           y3="-0.02655"
                           yFract="-0.00314573"
                           z3="6.18175"
                           zFract="0.27820657"/>
                     <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="-0.01632"
                           xFract="-0.00193365"
                           y3="-0.01014"
                           yFract="-0.00120142"
                           z3="4.20621"
                           zFract="0.18929838"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01135"
                           xFract="0.00134479"
                           y3="-0.00138"
                           yFract="-0.00016351"
                           z3="8.47091"
                           zFract="0.38122907"/>
                     <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="2.0863"
                           xFract="0.24719194"
                           y3="2.00979"
                           yFract="0.23812678"
                           z3="4.18255"
                           zFract="0.18823357"/>
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                           id="a50"
                           x3="2.10921"
                           xFract="0.2499064"
                           y3="2.1659"
                           yFract="0.25662322"
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                           zFract="0.38467327"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50236611"
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                           yFract="0.25343246"
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                           zFract="0.28466787"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.28557561"/>
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                           yFract="0.7569064"
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
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                     <bond atomRefs2="a39 a57" order="S"/>
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                     <bond atomRefs2="a40 a41" 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.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="2.0950"
                           xFract="0.24822275"
                           y3="-0.00754"
                           yFract="-0.00089336"
                           z3="4.21395"
                           zFract="0.18964671"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02314"
                           xFract="0.00274171"
                           y3="4.22023"
                           yFract="0.50002725"
                           z3="6.35135"
                           zFract="0.28583933"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04019"
                           xFract="0.00476185"
                           y3="-0.00629"
                           yFract="-0.00074526"
                           z3="6.34609"
                           zFract="0.28560261"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31462"
                           xFract="0.74817773"
                           y3="2.15349"
                           yFract="0.25515284"
                           z3="6.32107"
                           zFract="0.2844766"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02421"
                           xFract="0.00286848"
                           y3="6.30699"
                           yFract="0.7472737"
                           z3="8.46299"
                           zFract="0.38087264"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13175"
                           xFract="0.25257701"
                           y3="6.3152"
                           yFract="0.74824645"
                           z3="6.3538"
                           zFract="0.28594959"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31706"
                           xFract="0.74846682"
                           y3="-0.01238"
                           yFract="-0.00146682"
                           z3="4.24941"
                           zFract="0.19124257"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02262"
                           xFract="0.00268009"
                           y3="2.13032"
                           yFract="0.25240758"
                           z3="8.45006"
                           zFract="0.38029073"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30429"
                           xFract="0.74695379"
                           y3="0.00242"
                           yFract="0.00028673"
                           z3="8.41045"
                           zFract="0.3785081"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2058"
                           xFract="0.49831754"
                           y3="4.22433"
                           yFract="0.50051303"
                           z3="6.36179"
                           zFract="0.28630918"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11401"
                           xFract="0.25047512"
                           y3="4.22389"
                           yFract="0.5004609"
                           z3="8.61535"
                           zFract="0.38772952"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.18766"
                           xFract="0.49616825"
                           y3="0.00175"
                           yFract="0.00020735"
                           z3="6.35885"
                           zFract="0.28617687"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32961"
                           xFract="0.74995379"
                           y3="4.21297"
                           yFract="0.49916706"
                           z3="8.57466"
                           zFract="0.38589829"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32575"
                           xFract="0.74949645"
                           y3="4.2166"
                           yFract="0.49959716"
                           z3="4.18195"
                           zFract="0.18820657"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.01423"
                           xFract="-0.00168602"
                           y3="6.34183"
                           yFract="0.75140166"
                           z3="4.25126"
                           zFract="0.19132583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09914"
                           xFract="0.24871327"
                           y3="-0.00662"
                           yFract="-0.00078436"
                           z3="8.60588"
                           zFract="0.38730333"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21845"
                           xFract="0.49981635"
                           y3="2.09332"
                           yFract="0.2480237"
                           z3="4.21707"
                           zFract="0.18978713"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22462"
                           xFract="0.50054739"
                           y3="6.34474"
                           yFract="0.75174645"
                           z3="4.21606"
                           zFract="0.18974167"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00007"
                           xFract="-0.00000829"
                           y3="2.10386"
                           yFract="0.24927251"
                           z3="4.26743"
                           zFract="0.19205356"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20552"
                           xFract="0.49828436"
                           y3="6.32962"
                           yFract="0.74995498"
                           z3="8.51245"
                           zFract="0.38309856"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3276"
                           xFract="0.74971564"
                           y3="6.29246"
                           yFract="0.74555213"
                           z3="6.37939"
                           zFract="0.28710126"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1386"
                           xFract="0.25338863"
                           y3="2.11506"
                           yFract="0.25059953"
                           z3="6.41728"
                           zFract="0.28880648"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1158"
                           xFract="0.2506872"
                           y3="4.19618"
                           yFract="0.49717773"
                           z3="4.22352"
                           zFract="0.19007741"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2148"
                           xFract="0.49938389"
                           y3="2.11093"
                           yFract="0.25011019"
                           z3="8.51252"
                           zFract="0.38310171"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.01378"
                           xFract="-0.0016327"
                           y3="2.1045"
                           yFract="0.24934834"
                           z3="6.38314"
                           zFract="0.28727003"/>
                     <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"
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                     <bond atomRefs2="a17 a59" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a73" order="S"/>
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                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
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                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
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                     <bond atomRefs2="a20 a60" order="S"/>
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                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
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                     <bond atomRefs2="a21 a63" order="S"/>
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                     <bond atomRefs2="a22 a77" order="S"/>
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                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" 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="2.09534"
                           xFract="0.24826303"
                           y3="-0.01531"
                           yFract="-0.00181398"
                           z3="4.21647"
                           zFract="0.18976013"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02355"
                           xFract="0.00279028"
                           y3="4.22612"
                           yFract="0.50072512"
                           z3="6.35305"
                           zFract="0.28591584"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.03963"
                           xFract="0.0046955"
                           y3="-0.01018"
                           yFract="-0.00120616"
                           z3="6.35829"
                           zFract="0.28615167"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31507"
                           xFract="0.74823104"
                           y3="2.15498"
                           yFract="0.25532938"
                           z3="6.33022"
                           zFract="0.28488839"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0284"
                           xFract="0.00336493"
                           y3="6.30651"
                           yFract="0.74721682"
                           z3="8.4714"
                           zFract="0.38125113"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12824"
                           xFract="0.25216114"
                           y3="6.3125"
                           yFract="0.74792654"
                           z3="6.36442"
                           zFract="0.28642754"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31486"
                           xFract="0.74820616"
                           y3="-0.01185"
                           yFract="-0.00140403"
                           z3="4.2572"
                           zFract="0.19159316"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02228"
                           xFract="0.00263981"
                           y3="2.13214"
                           yFract="0.25262322"
                           z3="8.45944"
                           zFract="0.38071287"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30181"
                           xFract="0.74665995"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="8.42108"
                           zFract="0.3789865"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20631"
                           xFract="0.49837796"
                           y3="4.22329"
                           yFract="0.50038981"
                           z3="6.36896"
                           zFract="0.28663186"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11046"
                           xFract="0.2500545"
                           y3="4.2276"
                           yFract="0.50090047"
                           z3="8.62143"
                           zFract="0.38800315"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19263"
                           xFract="0.49675711"
                           y3="0.00298"
                           yFract="0.00035308"
                           z3="6.36891"
                           zFract="0.28662961"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32509"
                           xFract="0.74941825"
                           y3="4.21231"
                           yFract="0.49908886"
                           z3="8.58108"
                           zFract="0.38618722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32872"
                           xFract="0.74984834"
                           y3="4.21554"
                           yFract="0.49947156"
                           z3="4.19279"
                           zFract="0.18869442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.0095"
                           xFract="-0.00112559"
                           y3="6.33609"
                           yFract="0.75072156"
                           z3="4.2562"
                           zFract="0.19154815"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10115"
                           xFract="0.24895142"
                           y3="-0.00781"
                           yFract="-0.00092536"
                           z3="8.62344"
                           zFract="0.38809361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21445"
                           xFract="0.49934242"
                           y3="2.09434"
                           yFract="0.24814455"
                           z3="4.22032"
                           zFract="0.18993339"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21961"
                           xFract="0.49995379"
                           y3="6.34221"
                           yFract="0.75144668"
                           z3="4.22272"
                           zFract="0.1900414"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00112"
                           xFract="0.0001327"
                           y3="2.10584"
                           yFract="0.24950711"
                           z3="4.26589"
                           zFract="0.19198425"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20193"
                           xFract="0.497859"
                           y3="6.3305"
                           yFract="0.75005924"
                           z3="8.52229"
                           zFract="0.3835414"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32803"
                           xFract="0.74976659"
                           y3="6.28794"
                           yFract="0.74501659"
                           z3="6.38785"
                           zFract="0.287482"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.14396"
                           xFract="0.2540237"
                           y3="2.11669"
                           yFract="0.25079265"
                           z3="6.43144"
                           zFract="0.28944374"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11866"
                           xFract="0.25102607"
                           y3="4.19193"
                           yFract="0.49667417"
                           z3="4.22292"
                           zFract="0.19005041"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21644"
                           xFract="0.4995782"
                           y3="2.11057"
                           yFract="0.25006754"
                           z3="8.52022"
                           zFract="0.38344824"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00901"
                           xFract="-0.00106754"
                           y3="2.10211"
                           yFract="0.24906517"
                           z3="6.39303"
                           zFract="0.28771512"/>
                     <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="2.12283"
                           xFract="0.25152014"
                           y3="-0.02693"
                           yFract="-0.00319076"
                           z3="6.18879"
                           zFract="0.2785234"/>
                     <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="-0.02807"
                           xFract="-0.00332583"
                           y3="-0.02197"
                           yFract="-0.00260308"
                           z3="4.21458"
                           zFract="0.18967507"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01468"
                           xFract="0.00173934"
                           y3="0.00127"
                           yFract="0.00015047"
                           z3="8.49161"
                           zFract="0.38216067"/>
                     <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="2.06905"
                           xFract="0.2451481"
                           y3="2.0002"
                           yFract="0.23699052"
                           z3="4.18622"
                           zFract="0.18839874"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11163"
                           xFract="0.25019313"
                           y3="2.1688"
                           yFract="0.25696682"
                           z3="8.57713"
                           zFract="0.38600945"/>
                     <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="4.23917"
                           xFract="0.50227133"
                           y3="2.15203"
                           yFract="0.25497986"
                           z3="6.33213"
                           zFract="0.28497435"/>
                     <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"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.34575"
                           xFract="0.75186611"
                           y3="0.03388"
                           yFract="0.00401422"
                           z3="6.35355"
                           zFract="0.28593834"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.23386"
                           xFract="0.50164218"
                           y3="-0.00019"
                           yFract="-0.00002251"
                           z3="4.13057"
                           zFract="0.18589424"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.17852"
                           xFract="0.49508531"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="8.58658"
                           zFract="0.38643474"/>
                     <atom elementType="O"
                           id="a58"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.37409"
                           xFract="0.75522393"
                           y3="2.05086"
                           yFract="0.24299289"
                           z3="4.20774"
                           zFract="0.18936724"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33668"
                           xFract="0.75079147"
                           y3="2.14158"
                           yFract="0.25374171"
                           z3="8.48655"
                           zFract="0.38193294"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.05126"
                           xFract="0.00607346"
                           y3="6.33441"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="-0.01845"
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                           yFract="0.0000"
                           z3="0.0000"
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                           zFract="0.28637354"/>
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                           yFract="0.25540166"
                           z3="6.33393"
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                           xFract="0.7500"
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                           y3="6.3114"
                           yFract="0.74779621"
                           z3="6.36872"
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                           xFract="0.7500"
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                           xFract="0.00262322"
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                           yFract="0.25270972"
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                           y3="0.00405"
                           yFract="0.00047986"
                           z3="8.42538"
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                           xFract="0.2500"
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                           yFract="0.2500"
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                           yFract="0.50107938"
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                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.09575"
                           xFract="0.24831161"
                           y3="-0.02475"
                           yFract="-0.00293246"
                           z3="4.21953"
                           zFract="0.18989784"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02405"
                           xFract="0.00284953"
                           y3="4.23326"
                           yFract="0.50157109"
                           z3="6.35511"
                           zFract="0.28600855"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.03896"
                           xFract="0.00461611"
                           y3="-0.01491"
                           yFract="-0.00176659"
                           z3="6.3731"
                           zFract="0.28681818"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31561"
                           xFract="0.74829502"
                           y3="2.1568"
                           yFract="0.25554502"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0335"
                           xFract="0.00396919"
                           y3="6.30592"
                           yFract="0.74714692"
                           z3="8.48162"
                           zFract="0.38171107"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12398"
                           xFract="0.2516564"
                           y3="6.30921"
                           yFract="0.74753673"
                           z3="6.37731"
                           zFract="0.28700765"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3122"
                           xFract="0.747891"
                           y3="-0.01121"
                           yFract="-0.0013282"
                           z3="4.26667"
                           zFract="0.19201935"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02186"
                           xFract="0.00259005"
                           y3="2.13434"
                           yFract="0.25288389"
                           z3="8.47083"
                           zFract="0.38122547"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29881"
                           xFract="0.7463045"
                           y3="0.00499"
                           yFract="0.00059123"
                           z3="8.43399"
                           zFract="0.37956751"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20692"
                           xFract="0.49845024"
                           y3="4.22202"
                           yFract="0.50023934"
                           z3="6.37768"
                           zFract="0.2870243"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10614"
                           xFract="0.24954265"
                           y3="4.23211"
                           yFract="0.50143483"
                           z3="8.62883"
                           zFract="0.38833618"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19867"
                           xFract="0.49747275"
                           y3="0.00447"
                           yFract="0.00052962"
                           z3="6.38113"
                           zFract="0.28717957"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31959"
                           xFract="0.74876659"
                           y3="4.2115"
                           yFract="0.49899289"
                           z3="8.58888"
                           zFract="0.38653825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33234"
                           xFract="0.75027725"
                           y3="4.21426"
                           yFract="0.49931991"
                           z3="4.20596"
                           zFract="0.18928713"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00376"
                           xFract="-0.0004455"
                           y3="6.32912"
                           yFract="0.74989573"
                           z3="4.26221"
                           zFract="0.19181863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10358"
                           xFract="0.24923934"
                           y3="-0.00926"
                           yFract="-0.00109716"
                           z3="8.64477"
                           zFract="0.38905356"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2096"
                           xFract="0.49876777"
                           y3="2.09557"
                           yFract="0.24829028"
                           z3="4.22427"
                           zFract="0.19011116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21352"
                           xFract="0.49923223"
                           y3="6.33914"
                           yFract="0.75108294"
                           z3="4.23081"
                           zFract="0.19040549"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00257"
                           xFract="0.0003045"
                           y3="2.10825"
                           yFract="0.24979265"
                           z3="4.26401"
                           zFract="0.19189964"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19757"
                           xFract="0.49734242"
                           y3="6.33157"
                           yFract="0.75018602"
                           z3="8.53424"
                           zFract="0.38407921"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32856"
                           xFract="0.74982938"
                           y3="6.28245"
                           yFract="0.74436611"
                           z3="6.39813"
                           zFract="0.28794464"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.15048"
                           xFract="0.25479621"
                           y3="2.11866"
                           yFract="0.25102607"
                           z3="6.44865"
                           zFract="0.29021827"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12213"
                           xFract="0.2514372"
                           y3="4.18676"
                           yFract="0.49606161"
                           z3="4.2222"
                           zFract="0.190018"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21842"
                           xFract="0.4998128"
                           y3="2.11013"
                           yFract="0.2500154"
                           z3="8.52958"
                           zFract="0.38386949"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00321"
                           xFract="-0.00038033"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="6.40506"
                           zFract="0.28825653"/>
                     <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="2.1300"
                           xFract="0.25236967"
                           y3="-0.0255"
                           yFract="-0.00302133"
                           z3="6.19858"
                           zFract="0.278964"/>
                     <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="-0.0355"
                           xFract="-0.00420616"
                           y3="-0.03049"
                           yFract="-0.00361256"
                           z3="4.22432"
                           zFract="0.19011341"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01468"
                           xFract="0.00173934"
                           y3="0.00614"
                           yFract="0.00072749"
                           z3="8.50561"
                           zFract="0.38279073"/>
                     <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="2.0571"
                           xFract="0.24373223"
                           y3="1.99299"
                           yFract="0.23613626"
                           z3="4.19013"
                           zFract="0.18857471"/>
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                           id="a50"
                           x3="2.11193"
                           xFract="0.25022867"
                           y3="2.16929"
                           yFract="0.25702488"
                           z3="8.59531"
                           zFract="0.38682763"/>
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                           id="a51"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.5019218"
                           y3="2.16269"
                           yFract="0.25624289"
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                           zFract="0.28524842"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75019076"
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                           yFract="0.00378318"
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                           zFract="0.28613861"/>
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.75112085"
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                           xFract="0.0000"
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                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
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                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09559"
                           xFract="0.24829265"
                           y3="-0.0211"
                           yFract="-0.0025"
                           z3="4.21835"
                           zFract="0.18984473"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02386"
                           xFract="0.00282701"
                           y3="4.2305"
                           yFract="0.50124408"
                           z3="6.35431"
                           zFract="0.28597255"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.03922"
                           xFract="0.00464692"
                           y3="-0.01308"
                           yFract="-0.00154976"
                           z3="6.36737"
                           zFract="0.28656031"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3154"
                           xFract="0.74827014"
                           y3="2.1561"
                           yFract="0.25546209"
                           z3="6.33704"
                           zFract="0.28519532"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.03153"
                           xFract="0.00373578"
                           y3="6.30615"
                           yFract="0.74717417"
                           z3="8.47767"
                           zFract="0.3815333"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12563"
                           xFract="0.2518519"
                           y3="6.31048"
                           yFract="0.7476872"
                           z3="6.37233"
                           zFract="0.28678353"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31323"
                           xFract="0.74801303"
                           y3="-0.01146"
                           yFract="-0.00135782"
                           z3="4.26301"
                           zFract="0.19185464"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02202"
                           xFract="0.002609"
                           y3="2.13349"
                           yFract="0.25278318"
                           z3="8.46643"
                           zFract="0.38102745"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29997"
                           xFract="0.74644194"
                           y3="0.00444"
                           yFract="0.00052607"
                           z3="8.4290"
                           zFract="0.37934293"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20669"
                           xFract="0.49842299"
                           y3="4.22251"
                           yFract="0.50029739"
                           z3="6.37431"
                           zFract="0.28687264"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10781"
                           xFract="0.24974052"
                           y3="4.23037"
                           yFract="0.50122867"
                           z3="8.62597"
                           zFract="0.38820747"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19634"
                           xFract="0.49719668"
                           y3="0.00389"
                           yFract="0.0004609"
                           z3="6.3764"
                           zFract="0.2869667"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32172"
                           xFract="0.74901896"
                           y3="4.21181"
                           yFract="0.49902962"
                           z3="8.58586"
                           zFract="0.38640234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33094"
                           xFract="0.75011137"
                           y3="4.21476"
                           yFract="0.49937915"
                           z3="4.20087"
                           zFract="0.18905806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00598"
                           xFract="-0.00070853"
                           y3="6.33182"
                           yFract="0.75021564"
                           z3="4.25989"
                           zFract="0.19171422"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10264"
                           xFract="0.24912796"
                           y3="-0.0087"
                           yFract="-0.00103081"
                           z3="8.63652"
                           zFract="0.38868227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21148"
                           xFract="0.49899052"
                           y3="2.0951"
                           yFract="0.2482346"
                           z3="4.22274"
                           zFract="0.1900423"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21588"
                           xFract="0.49951185"
                           y3="6.34033"
                           yFract="0.75122393"
                           z3="4.22769"
                           zFract="0.19026508"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00201"
                           xFract="0.00023815"
                           y3="2.10732"
                           yFract="0.24968246"
                           z3="4.26473"
                           zFract="0.19193204"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19926"
                           xFract="0.49754265"
                           y3="6.33116"
                           yFract="0.75013744"
                           z3="8.52962"
                           zFract="0.38387129"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32836"
                           xFract="0.74980569"
                           y3="6.28457"
                           yFract="0.7446173"
                           z3="6.39416"
                           zFract="0.28776598"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.14796"
                           xFract="0.25449763"
                           y3="2.11789"
                           yFract="0.25093483"
                           z3="6.4420"
                           zFract="0.28991899"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12079"
                           xFract="0.25127844"
                           y3="4.18876"
                           yFract="0.49629858"
                           z3="4.22248"
                           zFract="0.1900306"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21766"
                           xFract="0.49972275"
                           y3="2.1103"
                           yFract="0.25003555"
                           z3="8.52596"
                           zFract="0.38370657"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00545"
                           xFract="-0.00064573"
                           y3="2.10033"
                           yFract="0.24885427"
                           z3="6.40041"
                           zFract="0.28804725"/>
                     <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="2.12723"
                           xFract="0.25204147"
                           y3="-0.02605"
                           yFract="-0.00308649"
                           z3="6.19479"
                           zFract="0.27879343"/>
                     <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="-0.03263"
                           xFract="-0.00386611"
                           y3="-0.02719"
                           yFract="-0.00322156"
                           z3="4.22056"
                           zFract="0.18994419"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
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                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a69" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" 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 a77" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.09553"
                           xFract="0.24828555"
                           y3="-0.01721"
                           yFract="-0.0020391"
                           z3="4.24368"
                           zFract="0.1909847"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03727"
                           xFract="0.00441588"
                           y3="4.22721"
                           yFract="0.50085427"
                           z3="6.36773"
                           zFract="0.28657651"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04918"
                           xFract="0.00582701"
                           y3="-0.01287"
                           yFract="-0.00152488"
                           z3="6.39336"
                           zFract="0.28772997"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.32273"
                           xFract="0.74913863"
                           y3="2.15757"
                           yFract="0.25563626"
                           z3="6.35556"
                           zFract="0.2860288"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02872"
                           xFract="0.00340284"
                           y3="6.30577"
                           yFract="0.74712915"
                           z3="8.50225"
                           zFract="0.38263951"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12987"
                           xFract="0.25235427"
                           y3="6.31157"
                           yFract="0.74781635"
                           z3="6.39765"
                           zFract="0.28792304"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30984"
                           xFract="0.74761137"
                           y3="-0.01795"
                           yFract="-0.00212678"
                           z3="4.26495"
                           zFract="0.19194194"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02493"
                           xFract="0.00295379"
                           y3="2.13311"
                           yFract="0.25273815"
                           z3="8.48399"
                           zFract="0.38181773"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.29787"
                           xFract="0.74619313"
                           y3="0.00232"
                           yFract="0.00027488"
                           z3="8.4548"
                           zFract="0.38050405"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20434"
                           xFract="0.49814455"
                           y3="4.22698"
                           yFract="0.50082701"
                           z3="6.39429"
                           zFract="0.28777183"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10341"
                           xFract="0.24921919"
                           y3="4.22384"
                           yFract="0.50045498"
                           z3="8.64148"
                           zFract="0.38890549"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19796"
                           xFract="0.49738863"
                           y3="0.00087"
                           yFract="0.00010308"
                           z3="6.40103"
                           zFract="0.28807516"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31906"
                           xFract="0.74870379"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="8.59572"
                           zFract="0.38684608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32859"
                           xFract="0.74983294"
                           y3="4.20804"
                           yFract="0.49858294"
                           z3="4.21209"
                           zFract="0.18956301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00235"
                           xFract="0.00027844"
                           y3="6.32765"
                           yFract="0.74972156"
                           z3="4.26985"
                           zFract="0.19216247"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10233"
                           xFract="0.24909123"
                           y3="-0.00464"
                           yFract="-0.00054976"
                           z3="8.67099"
                           zFract="0.39023357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20596"
                           xFract="0.49833649"
                           y3="2.09951"
                           yFract="0.24875711"
                           z3="4.23123"
                           zFract="0.19042439"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20753"
                           xFract="0.49852251"
                           y3="6.33447"
                           yFract="0.75052962"
                           z3="4.24411"
                           zFract="0.19100405"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00571"
                           xFract="0.00067654"
                           y3="2.10713"
                           yFract="0.24965995"
                           z3="4.27623"
                           zFract="0.19244959"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20025"
                           xFract="0.49765995"
                           y3="6.33637"
                           yFract="0.75075474"
                           z3="8.54947"
                           zFract="0.38476463"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32617"
                           xFract="0.74954621"
                           y3="6.28445"
                           yFract="0.74460308"
                           z3="6.41518"
                           zFract="0.28871197"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.14373"
                           xFract="0.25399645"
                           y3="2.11121"
                           yFract="0.25014336"
                           z3="6.46649"
                           zFract="0.29102115"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12836"
                           xFract="0.25217536"
                           y3="4.18109"
                           yFract="0.49538981"
                           z3="4.23274"
                           zFract="0.19049235"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21635"
                           xFract="0.49956754"
                           y3="2.11003"
                           yFract="0.25000355"
                           z3="8.54864"
                           zFract="0.38472727"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00888"
                           xFract="-0.00105213"
                           y3="2.09917"
                           yFract="0.24871682"
                           z3="6.41946"
                           zFract="0.28890459"/>
                     <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="2.13068"
                           xFract="0.25245024"
                           y3="-0.02804"
                           yFract="-0.00332227"
                           z3="6.21875"
                           zFract="0.27987174"/>
                     <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="-0.03649"
                           xFract="-0.00432346"
                           y3="-0.04977"
                           yFract="-0.00589692"
                           z3="4.24674"
                           zFract="0.19112241"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00363"
                           xFract="0.00043009"
                           y3="0.00341"
                           yFract="0.00040403"
                           z3="8.51811"
                           zFract="0.38335329"/>
                     <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="2.04969"
                           xFract="0.24285427"
                           y3="1.97337"
                           yFract="0.23381161"
                           z3="4.19392"
                           zFract="0.18874527"/>
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                           x3="2.11255"
                           xFract="0.25030213"
                           y3="2.16856"
                           yFract="0.25693839"
                           z3="8.61209"
                           zFract="0.38758281"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50277014"
                           y3="2.17718"
                           yFract="0.25795972"
                           z3="6.35065"
                           zFract="0.28580783"/>
                     <atom elementType="O"
                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74996682"
                           y3="0.03323"
                           yFract="0.0039372"
                           z3="6.37722"
                           zFract="0.2870036"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50164455"
                           y3="0.00387"
                           yFract="0.00045853"
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                           zFract="0.18617147"/>
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                           xFract="0.49618957"
                           y3="0.00416"
                           yFract="0.00049289"
                           z3="8.64331"
                           zFract="0.38898785"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.39186"
                           xFract="0.75732938"
                           y3="2.0716"
                           yFract="0.24545024"
                           z3="4.21792"
                           zFract="0.18982538"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33953"
                           xFract="0.75112915"
                           y3="2.13705"
                           yFract="0.25320498"
                           z3="8.50496"
                           zFract="0.38276148"/>
                     <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="0.04348"
                           xFract="0.00515166"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="6.46121"
                           zFract="0.29078353"/>
                     <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="1.97327"
                           xFract="0.23379976"
                           y3="4.2326"
                           yFract="0.50149289"
                           z3="6.28548"
                           zFract="0.28287489"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24831635"
                           y3="-0.02468"
                           yFract="-0.00292417"
                           z3="4.25056"
                           zFract="0.19129433"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.00372275"
                           y3="4.22772"
                           yFract="0.50091469"
                           z3="6.37938"
                           zFract="0.28710081"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00547749"
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                           yFract="-0.00185545"
                           z3="6.40389"
                           zFract="0.28820387"/>
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                           x3="6.32264"
                           xFract="0.74912796"
                           y3="2.15443"
                           yFract="0.25526422"
                           z3="6.36432"
                           zFract="0.28642304"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.02232"
                           xFract="0.00264455"
                           y3="6.30798"
                           yFract="0.747391"
                           z3="8.51468"
                           zFract="0.38319892"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13011"
                           xFract="0.2523827"
                           y3="6.31183"
                           yFract="0.74784716"
                           z3="6.41064"
                           zFract="0.28850765"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30949"
                           xFract="0.74756991"
                           y3="-0.02125"
                           yFract="-0.00251777"
                           z3="4.27022"
                           zFract="0.19217912"/>
                     <atom elementType="Mg"
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                           x3="0.02061"
                           xFract="0.00244194"
                           y3="2.13159"
                           yFract="0.25255806"
                           z3="8.49456"
                           zFract="0.38229343"/>
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                           x3="6.29962"
                           xFract="0.74640047"
                           y3="0.00247"
                           yFract="0.00029265"
                           z3="8.46634"
                           zFract="0.3810234"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49815403"
                           y3="4.22337"
                           yFract="0.50039929"
                           z3="6.40397"
                           zFract="0.28820747"/>
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                           y3="4.22491"
                           yFract="0.50058175"
                           z3="8.65243"
                           zFract="0.38939829"/>
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                           x3="4.1986"
                           xFract="0.49746445"
                           y3="0.00025"
                           yFract="0.00002962"
                           z3="6.41154"
                           zFract="0.28854815"/>
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                           xFract="0.74897038"
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                           yFract="0.49948815"
                           z3="8.59998"
                           zFract="0.3870378"/>
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                           xFract="0.74973815"
                           y3="4.20767"
                           yFract="0.4985391"
                           z3="4.21652"
                           zFract="0.18976238"/>
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                           x3="0.00234"
                           xFract="0.00027725"
                           y3="6.32852"
                           yFract="0.74982464"
                           z3="4.27791"
                           zFract="0.1925252"/>
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                           id="a28"
                           x3="2.10086"
                           xFract="0.24891706"
                           y3="-0.00341"
                           yFract="-0.00040403"
                           z3="8.68661"
                           zFract="0.39093654"/>
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                           x3="4.20642"
                           xFract="0.498391"
                           y3="2.09756"
                           yFract="0.24852607"
                           z3="4.23745"
                           zFract="0.19070432"/>
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                           x3="4.20898"
                           xFract="0.49869431"
                           y3="6.33493"
                           yFract="0.75058412"
                           z3="4.2502"
                           zFract="0.19127813"/>
                     <atom elementType="Zn"
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                           xFract="0.00058531"
                           y3="2.10423"
                           yFract="0.24931635"
                           z3="4.28469"
                           zFract="0.19283033"/>
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                           x3="4.20188"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09773"
                           xFract="0.24854621"
                           y3="-0.03012"
                           yFract="-0.00356872"
                           z3="4.25712"
                           zFract="0.19158956"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.04051"
                           xFract="0.00479976"
                           y3="4.22881"
                           yFract="0.50104384"
                           z3="6.3914"
                           zFract="0.28764176"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04341"
                           xFract="0.00514336"
                           y3="-0.01911"
                           yFract="-0.00226422"
                           z3="6.41082"
                           zFract="0.28851575"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31933"
                           xFract="0.74873578"
                           y3="2.1527"
                           yFract="0.25505924"
                           z3="6.37024"
                           zFract="0.28668947"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01898"
                           xFract="0.00224882"
                           y3="6.30826"
                           yFract="0.74742417"
                           z3="8.52669"
                           zFract="0.38373942"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.12891"
                           xFract="0.25224052"
                           y3="6.3096"
                           yFract="0.74758294"
                           z3="6.42403"
                           zFract="0.28911026"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30858"
                           xFract="0.74746209"
                           y3="-0.0242"
                           yFract="-0.0028673"
                           z3="4.27621"
                           zFract="0.19244869"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01706"
                           xFract="0.00202133"
                           y3="2.13202"
                           yFract="0.252609"
                           z3="8.50321"
                           zFract="0.38268272"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30069"
                           xFract="0.74652725"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="8.47722"
                           zFract="0.38151305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20607"
                           xFract="0.49834953"
                           y3="4.22019"
                           yFract="0.50002251"
                           z3="6.4121"
                           zFract="0.28857336"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11137"
                           xFract="0.25016232"
                           y3="4.22777"
                           yFract="0.50092062"
                           z3="8.66363"
                           zFract="0.38990234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19744"
                           xFract="0.49732701"
                           y3="-0.00053"
                           yFract="-0.0000628"
                           z3="6.41935"
                           zFract="0.28889964"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32462"
                           xFract="0.74936256"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="8.60617"
                           zFract="0.38731638"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32905"
                           xFract="0.74988744"
                           y3="4.20822"
                           yFract="0.49860427"
                           z3="4.22257"
                           zFract="0.19003465"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00212"
                           xFract="0.00025118"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="4.2860"
                           zFract="0.19288929"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09976"
                           xFract="0.24878673"
                           y3="-0.00373"
                           yFract="-0.00044194"
                           z3="8.69795"
                           zFract="0.39144689"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20732"
                           xFract="0.49849763"
                           y3="2.09345"
                           yFract="0.2480391"
                           z3="4.24209"
                           zFract="0.19091314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21299"
                           xFract="0.49916943"
                           y3="6.33602"
                           yFract="0.75071327"
                           z3="4.25543"
                           zFract="0.1915135"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00582"
                           xFract="0.00068957"
                           y3="2.10172"
                           yFract="0.24901896"
                           z3="4.29221"
                           zFract="0.19316877"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20075"
                           xFract="0.49771919"
                           y3="6.33993"
                           yFract="0.75117654"
                           z3="8.57378"
                           zFract="0.38585869"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33206"
                           xFract="0.75024408"
                           y3="6.29254"
                           yFract="0.74556161"
                           z3="6.43076"
                           zFract="0.28941314"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.14562"
                           xFract="0.25422038"
                           y3="2.10339"
                           yFract="0.24921682"
                           z3="6.47823"
                           zFract="0.2915495"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13166"
                           xFract="0.25256635"
                           y3="4.17842"
                           yFract="0.49507346"
                           z3="4.25777"
                           zFract="0.19161881"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22004"
                           xFract="0.50000474"
                           y3="2.10798"
                           yFract="0.24976066"
                           z3="8.57201"
                           zFract="0.38577903"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00564"
                           xFract="-0.00066825"
                           y3="2.09685"
                           yFract="0.24844194"
                           z3="6.4295"
                           zFract="0.28935644"/>
                     <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="2.13593"
                           xFract="0.25307227"
                           y3="-0.03155"
                           yFract="-0.00373815"
                           z3="6.24906"
                           zFract="0.28123582"/>
                     <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="-0.03502"
                           xFract="-0.00414929"
                           y3="-0.06983"
                           yFract="-0.0082737"
                           z3="4.26204"
                           zFract="0.19181098"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00433"
                           xFract="0.00051303"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="8.54007"
                           zFract="0.38434158"/>
                     <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="2.04196"
                           xFract="0.24193839"
                           y3="1.96532"
                           yFract="0.23285782"
                           z3="4.20605"
                           zFract="0.18929118"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10768"
                           xFract="0.24972512"
                           y3="2.15979"
                           yFract="0.25589929"
                           z3="8.62692"
                           zFract="0.38825023"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" 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 a72" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.0996"
                           xFract="0.24876777"
                           y3="-0.02991"
                           yFract="-0.00354384"
                           z3="4.26121"
                           zFract="0.19177363"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03657"
                           xFract="0.00433294"
                           y3="4.22755"
                           yFract="0.50089455"
                           z3="6.40018"
                           zFract="0.2880369"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04306"
                           xFract="0.0051019"
                           y3="-0.02016"
                           yFract="-0.00238863"
                           z3="6.4139"
                           zFract="0.28865437"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31748"
                           xFract="0.74851659"
                           y3="2.15349"
                           yFract="0.25515284"
                           z3="6.37229"
                           zFract="0.28678173"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01904"
                           xFract="0.00225592"
                           y3="6.3074"
                           yFract="0.74732227"
                           z3="8.53511"
                           zFract="0.38411836"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1296"
                           xFract="0.25232227"
                           y3="6.30871"
                           yFract="0.74747749"
                           z3="6.43338"
                           zFract="0.28953105"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30894"
                           xFract="0.74750474"
                           y3="-0.02554"
                           yFract="-0.00302607"
                           z3="4.27994"
                           zFract="0.19261656"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01695"
                           xFract="0.00200829"
                           y3="2.13206"
                           yFract="0.25261374"
                           z3="8.50688"
                           zFract="0.38284788"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30104"
                           xFract="0.74656872"
                           y3="0.00597"
                           yFract="0.00070735"
                           z3="8.48374"
                           zFract="0.38180648"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20985"
                           xFract="0.49879739"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="6.41769"
                           zFract="0.28882493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11286"
                           xFract="0.25033886"
                           y3="4.22737"
                           yFract="0.50087322"
                           z3="8.67363"
                           zFract="0.39035239"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19618"
                           xFract="0.49717773"
                           y3="-0.00211"
                           yFract="-0.00025"
                           z3="6.42334"
                           zFract="0.28907921"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="4.21412"
                           yFract="0.49930332"
                           z3="8.61257"
                           zFract="0.38760441"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3304"
                           xFract="0.75004739"
                           y3="4.20793"
                           yFract="0.49856991"
                           z3="4.22722"
                           zFract="0.19024392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00164"
                           xFract="0.00019431"
                           y3="6.32244"
                           yFract="0.74910427"
                           z3="4.29041"
                           zFract="0.19308776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.0989"
                           xFract="0.24868483"
                           y3="-0.00398"
                           yFract="-0.00047156"
                           z3="8.70189"
                           zFract="0.39162421"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20844"
                           xFract="0.49863033"
                           y3="2.09144"
                           yFract="0.24780095"
                           z3="4.24274"
                           zFract="0.19094239"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2160"
                           xFract="0.49952607"
                           y3="6.33626"
                           yFract="0.75074171"
                           z3="4.25891"
                           zFract="0.19167012"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0060"
                           xFract="0.0007109"
                           y3="2.0997"
                           yFract="0.24877962"
                           z3="4.29667"
                           zFract="0.19336949"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20002"
                           xFract="0.4976327"
                           y3="6.33867"
                           yFract="0.75102725"
                           z3="8.58233"
                           zFract="0.38624347"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33285"
                           xFract="0.75033768"
                           y3="6.29183"
                           yFract="0.74547749"
                           z3="6.43562"
                           zFract="0.28963186"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1462"
                           xFract="0.2542891"
                           y3="2.1011"
                           yFract="0.2489455"
                           z3="6.48006"
                           zFract="0.29163186"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13077"
                           xFract="0.2524609"
                           y3="4.17959"
                           yFract="0.49521209"
                           z3="4.26274"
                           zFract="0.19184248"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21847"
                           xFract="0.49981872"
                           y3="2.10831"
                           yFract="0.24979976"
                           z3="8.5802"
                           zFract="0.38614761"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.0061"
                           xFract="-0.00072275"
                           y3="2.09323"
                           yFract="0.24801303"
                           z3="6.43258"
                           zFract="0.28949505"/>
                     <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="2.13442"
                           xFract="0.25289336"
                           y3="-0.03482"
                           yFract="-0.00412559"
                           z3="6.25087"
                           zFract="0.28131728"/>
                     <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="-0.03519"
                           xFract="-0.00416943"
                           y3="-0.07609"
                           yFract="-0.0090154"
                           z3="4.26081"
                           zFract="0.19175563"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00344"
                           xFract="0.00040758"
                           y3="0.00401"
                           yFract="0.00047512"
                           z3="8.54811"
                           zFract="0.38470342"/>
                     <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="2.04075"
                           xFract="0.24179502"
                           y3="1.96719"
                           yFract="0.23307938"
                           z3="4.21095"
                           zFract="0.1895117"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10732"
                           xFract="0.24968246"
                           y3="2.15784"
                           yFract="0.25566825"
                           z3="8.62842"
                           zFract="0.38831773"/>
                     <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="4.24209"
                           xFract="0.5026173"
                           y3="2.17353"
                           yFract="0.25752725"
                           z3="6.36517"
                           zFract="0.2864613"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75069787"
                           y3="0.03477"
                           yFract="0.00411967"
                           z3="6.39386"
                           zFract="0.28775248"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50168246"
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                           yFract="0.00189336"
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                           zFract="0.18668047"/>
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                           xFract="0.49654976"
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                           yFract="0.00121682"
                           z3="8.67156"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75845972"
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                           zFract="0.19017552"/>
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                           xFract="0.7513436"
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                           yFract="0.25362441"
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                           zFract="0.38411656"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00591114"
                           y3="6.33609"
                           yFract="0.75072156"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.9827"
                           xFract="0.23491706"
                           y3="4.23239"
                           yFract="0.50146801"
                           z3="6.31412"
                           zFract="0.28416382"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.09994"
                           xFract="0.01184123"
                           y3="4.28226"
                           yFract="0.50737678"
                           z3="4.32293"
                           zFract="0.19455131"/>
                     <atom elementType="O"
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                           xFract="0.00637559"
                           y3="4.21417"
                           yFract="0.49930924"
                           z3="8.50576"
                           zFract="0.38279748"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.25407464"
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                           yFract="0.76044313"
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                           xFract="0.25042062"
                           y3="6.28578"
                           yFract="0.74476066"
                           z3="8.58445"
                           zFract="0.38633888"/>
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                           xFract="0.5000"
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                           yFract="0.7500"
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                           yFract="0.5000"
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                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" 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.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.10063"
                           xFract="0.24888981"
                           y3="-0.02932"
                           yFract="-0.00347393"
                           z3="4.26347"
                           zFract="0.19187534"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03183"
                           xFract="0.00377133"
                           y3="4.2265"
                           yFract="0.50077014"
                           z3="6.40516"
                           zFract="0.28826103"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04311"
                           xFract="0.00510782"
                           y3="-0.0205"
                           yFract="-0.00242891"
                           z3="6.41559"
                           zFract="0.28873042"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31673"
                           xFract="0.74842773"
                           y3="2.15414"
                           yFract="0.25522986"
                           z3="6.37331"
                           zFract="0.28682763"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01923"
                           xFract="0.00227844"
                           y3="6.30689"
                           yFract="0.74726185"
                           z3="8.53989"
                           zFract="0.38433348"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13031"
                           xFract="0.2524064"
                           y3="6.30848"
                           yFract="0.74745024"
                           z3="6.43862"
                           zFract="0.28976688"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30932"
                           xFract="0.74754976"
                           y3="-0.02622"
                           yFract="-0.00310664"
                           z3="4.28192"
                           zFract="0.19270567"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01719"
                           xFract="0.00203673"
                           y3="2.13192"
                           yFract="0.25259716"
                           z3="8.50871"
                           zFract="0.38293024"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30122"
                           xFract="0.74659005"
                           y3="0.00685"
                           yFract="0.00081161"
                           z3="8.4873"
                           zFract="0.3819667"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21227"
                           xFract="0.49908412"
                           y3="4.21965"
                           yFract="0.49995853"
                           z3="6.42093"
                           zFract="0.28897075"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11359"
                           xFract="0.25042536"
                           y3="4.22667"
                           yFract="0.50079028"
                           z3="8.67957"
                           zFract="0.39061971"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19551"
                           xFract="0.49709834"
                           y3="-0.00314"
                           yFract="-0.00037204"
                           z3="6.42555"
                           zFract="0.28917867"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32763"
                           xFract="0.74971919"
                           y3="4.2137"
                           yFract="0.49925355"
                           z3="8.61636"
                           zFract="0.38777498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3311"
                           xFract="0.75013033"
                           y3="4.2076"
                           yFract="0.49853081"
                           z3="4.22979"
                           zFract="0.19035959"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00134"
                           xFract="0.00015877"
                           y3="6.32107"
                           yFract="0.74894194"
                           z3="4.2927"
                           zFract="0.19319082"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09839"
                           xFract="0.24862441"
                           y3="-0.00402"
                           yFract="-0.0004763"
                           z3="8.70379"
                           zFract="0.39170972"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20911"
                           xFract="0.49870972"
                           y3="2.09058"
                           yFract="0.24769905"
                           z3="4.24282"
                           zFract="0.19094599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21756"
                           xFract="0.4997109"
                           y3="6.33627"
                           yFract="0.75074289"
                           z3="4.26091"
                           zFract="0.19176013"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00592"
                           xFract="0.00070142"
                           y3="2.09851"
                           yFract="0.24863863"
                           z3="4.29913"
                           zFract="0.1934802"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.19981"
                           xFract="0.49760782"
                           y3="6.33781"
                           yFract="0.75092536"
                           z3="8.58714"
                           zFract="0.38645995"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3332"
                           xFract="0.75037915"
                           y3="6.29112"
                           yFract="0.74539336"
                           z3="6.43851"
                           zFract="0.28976193"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.14643"
                           xFract="0.25431635"
                           y3="2.09967"
                           yFract="0.24877607"
                           z3="6.48118"
                           zFract="0.29168227"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13039"
                           xFract="0.25241588"
                           y3="4.18039"
                           yFract="0.49530687"
                           z3="4.26496"
                           zFract="0.19194239"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
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                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" 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.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1014"
                           xFract="0.24898104"
                           y3="-0.02882"
                           yFract="-0.00341469"
                           z3="4.26112"
                           zFract="0.19176958"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03259"
                           xFract="0.00386137"
                           y3="4.22785"
                           yFract="0.50093009"
                           z3="6.41218"
                           zFract="0.28857696"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04298"
                           xFract="0.00509242"
                           y3="-0.0206"
                           yFract="-0.00244076"
                           z3="6.42096"
                           zFract="0.2889721"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31826"
                           xFract="0.748609"
                           y3="2.15061"
                           yFract="0.25481161"
                           z3="6.37706"
                           zFract="0.2869964"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02075"
                           xFract="0.00245853"
                           y3="6.30852"
                           yFract="0.74745498"
                           z3="8.54583"
                           zFract="0.38460081"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13408"
                           xFract="0.25285308"
                           y3="6.30778"
                           yFract="0.7473673"
                           z3="6.44447"
                           zFract="0.29003015"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31232"
                           xFract="0.74790521"
                           y3="-0.02584"
                           yFract="-0.00306161"
                           z3="4.28377"
                           zFract="0.19278893"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02012"
                           xFract="0.00238389"
                           y3="2.12787"
                           yFract="0.2521173"
                           z3="8.51076"
                           zFract="0.3830225"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30214"
                           xFract="0.74669905"
                           y3="0.00631"
                           yFract="0.00074763"
                           z3="8.48799"
                           zFract="0.38199775"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21357"
                           xFract="0.49923815"
                           y3="4.21903"
                           yFract="0.49988507"
                           z3="6.42873"
                           zFract="0.28932178"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1141"
                           xFract="0.25048578"
                           y3="4.22077"
                           yFract="0.50009123"
                           z3="8.68886"
                           zFract="0.3910378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19882"
                           xFract="0.49749052"
                           y3="-0.0056"
                           yFract="-0.00066351"
                           z3="6.42947"
                           zFract="0.28935509"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32622"
                           xFract="0.74955213"
                           y3="4.21362"
                           yFract="0.49924408"
                           z3="8.62709"
                           zFract="0.38825788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32749"
                           xFract="0.74970261"
                           y3="4.20691"
                           yFract="0.49844905"
                           z3="4.22754"
                           zFract="0.19025833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00102"
                           xFract="0.00012085"
                           y3="6.32475"
                           yFract="0.74937796"
                           z3="4.2951"
                           zFract="0.19329883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09704"
                           xFract="0.24846445"
                           y3="-0.00318"
                           yFract="-0.00037678"
                           z3="8.70522"
                           zFract="0.39177408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21056"
                           xFract="0.49888152"
                           y3="2.09515"
                           yFract="0.24824052"
                           z3="4.2414"
                           zFract="0.19088209"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21563"
                           xFract="0.49948223"
                           y3="6.33499"
                           yFract="0.75059123"
                           z3="4.26457"
                           zFract="0.19192484"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00389"
                           xFract="0.0004609"
                           y3="2.09634"
                           yFract="0.24838152"
                           z3="4.30104"
                           zFract="0.19356616"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2040"
                           xFract="0.49810427"
                           y3="6.33496"
                           yFract="0.75058768"
                           z3="8.59576"
                           zFract="0.38684788"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33437"
                           xFract="0.75051777"
                           y3="6.29304"
                           yFract="0.74562085"
                           z3="6.44593"
                           zFract="0.29009586"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1455"
                           xFract="0.25420616"
                           y3="2.10137"
                           yFract="0.24897749"
                           z3="6.48396"
                           zFract="0.29180738"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12781"
                           xFract="0.25211019"
                           y3="4.18381"
                           yFract="0.49571209"
                           z3="4.26833"
                           zFract="0.19209406"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21563"
                           xFract="0.49948223"
                           y3="2.11009"
                           yFract="0.25001066"
                           z3="8.5895"
                           zFract="0.38656616"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.00924"
                           xFract="-0.00109479"
                           y3="2.0904"
                           yFract="0.24767773"
                           z3="6.43716"
                           zFract="0.28970117"/>
                     <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="2.12973"
                           xFract="0.25233768"
                           y3="-0.03934"
                           yFract="-0.00466114"
                           z3="6.24894"
                           zFract="0.28123042"/>
                     <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="-0.03241"
                           xFract="-0.00384005"
                           y3="-0.08808"
                           yFract="-0.01043602"
                           z3="4.25621"
                           zFract="0.1915486"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00385"
                           xFract="0.00045616"
                           y3="0.00326"
                           yFract="0.00038626"
                           z3="8.55794"
                           zFract="0.38514581"/>
                     <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="2.03656"
                           xFract="0.24129858"
                           y3="1.97589"
                           yFract="0.23411019"
                           z3="4.21745"
                           zFract="0.18980423"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10832"
                           xFract="0.24980095"
                           y3="2.15795"
                           yFract="0.25568128"
                           z3="8.62925"
                           zFract="0.38835509"/>
                     <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="4.24143"
                           xFract="0.5025391"
                           y3="2.1628"
                           yFract="0.25625592"
                           z3="6.36898"
                           zFract="0.28663276"/>
                     <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"/>
                     <atom elementType="O"
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                           xFract="0.75090284"
                           y3="0.03035"
                           yFract="0.00359597"
                           z3="6.40175"
                           zFract="0.28810756"/>
                     <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="0.50177962"
                           y3="0.02539"
                           yFract="0.00300829"
                           z3="4.14899"
                           zFract="0.18672322"/>
                     <atom elementType="O"
                           id="a57"
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                           xFract="0.496391"
                           y3="0.00994"
                           yFract="0.00117773"
                           z3="8.66969"
                           zFract="0.39017507"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.40599"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" 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.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1032"
                           xFract="0.24919431"
                           y3="-0.02907"
                           yFract="-0.00344431"
                           z3="4.25786"
                           zFract="0.19162286"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03504"
                           xFract="0.00415166"
                           y3="4.22989"
                           yFract="0.5011718"
                           z3="6.41336"
                           zFract="0.28863006"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04622"
                           xFract="0.0054763"
                           y3="-0.0230"
                           yFract="-0.00272512"
                           z3="6.42402"
                           zFract="0.28910981"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31823"
                           xFract="0.74860545"
                           y3="2.15018"
                           yFract="0.25476066"
                           z3="6.38147"
                           zFract="0.28719487"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02479"
                           xFract="0.0029372"
                           y3="6.30853"
                           yFract="0.74745616"
                           z3="8.54881"
                           zFract="0.38473492"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13462"
                           xFract="0.25291706"
                           y3="6.30731"
                           yFract="0.74731161"
                           z3="6.44721"
                           zFract="0.29015347"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30992"
                           xFract="0.74762085"
                           y3="-0.02419"
                           yFract="-0.00286611"
                           z3="4.28226"
                           zFract="0.19272097"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01965"
                           xFract="0.0023282"
                           y3="2.12834"
                           yFract="0.25217299"
                           z3="8.51229"
                           zFract="0.38309136"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30108"
                           xFract="0.74657346"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="8.48879"
                           zFract="0.38203375"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21328"
                           xFract="0.49920379"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="6.43493"
                           zFract="0.28960081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11236"
                           xFract="0.25027962"
                           y3="4.22277"
                           yFract="0.5003282"
                           z3="8.69365"
                           zFract="0.39125338"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19661"
                           xFract="0.49722867"
                           y3="-0.00542"
                           yFract="-0.00064218"
                           z3="6.43058"
                           zFract="0.28940504"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32633"
                           xFract="0.74956517"
                           y3="4.21162"
                           yFract="0.49900711"
                           z3="8.63575"
                           zFract="0.38864761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32512"
                           xFract="0.7494218"
                           y3="4.2112"
                           yFract="0.49895735"
                           z3="4.23127"
                           zFract="0.19042619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00043"
                           xFract="0.00005095"
                           y3="6.32156"
                           yFract="0.7490"
                           z3="4.29634"
                           zFract="0.19335464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09959"
                           xFract="0.24876659"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="8.70498"
                           zFract="0.39176328"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20939"
                           xFract="0.49874289"
                           y3="2.09756"
                           yFract="0.24852607"
                           z3="4.24269"
                           zFract="0.19094014"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21646"
                           xFract="0.49958057"
                           y3="6.33439"
                           yFract="0.75052014"
                           z3="4.26804"
                           zFract="0.19208101"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00581"
                           xFract="0.00068839"
                           y3="2.09895"
                           yFract="0.24869076"
                           z3="4.30059"
                           zFract="0.1935459"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20475"
                           xFract="0.49819313"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="8.60221"
                           zFract="0.38713816"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33654"
                           xFract="0.75077488"
                           y3="6.29025"
                           yFract="0.74529028"
                           z3="6.4482"
                           zFract="0.29019802"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.14573"
                           xFract="0.25423341"
                           y3="2.10344"
                           yFract="0.24922275"
                           z3="6.48056"
                           zFract="0.29165437"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1259"
                           xFract="0.25188389"
                           y3="4.18648"
                           yFract="0.49602844"
                           z3="4.26845"
                           zFract="0.19209946"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21964"
                           xFract="0.49995735"
                           y3="2.10863"
                           yFract="0.24983768"
                           z3="8.58842"
                           zFract="0.38651755"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="-0.01019"
                           xFract="-0.00120735"
                           y3="2.08985"
                           yFract="0.24761256"
                           z3="6.44151"
                           zFract="0.28989694"/>
                     <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="2.12967"
                           xFract="0.25233057"
                           y3="-0.03793"
                           yFract="-0.00449408"
                           z3="6.24702"
                           zFract="0.28114401"/>
                     <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="-0.02772"
                           xFract="-0.00328436"
                           y3="-0.09335"
                           yFract="-0.01106043"
                           z3="4.25698"
                           zFract="0.19158326"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0058"
                           xFract="0.0006872"
                           y3="0.00282"
                           yFract="0.00033412"
                           z3="8.5599"
                           zFract="0.38523402"/>
                     <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="2.02781"
                           xFract="0.24026185"
                           y3="1.98246"
                           yFract="0.23488863"
                           z3="4.21744"
                           zFract="0.18980378"/>
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                           id="a50"
                           x3="2.10763"
                           xFract="0.24971919"
                           y3="2.15765"
                           yFract="0.25564573"
                           z3="8.6321"
                           zFract="0.38848335"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.502609"
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                           zFract="0.28670747"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.28822367"/>
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                           yFract="0.0000"
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                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a39 a60" order="S"/>
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                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.10259"
                           xFract="0.24912204"
                           y3="-0.02854"
                           yFract="-0.00338152"
                           z3="4.25732"
                           zFract="0.19159856"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03297"
                           xFract="0.0039064"
                           y3="4.22738"
                           yFract="0.50087441"
                           z3="6.4140"
                           zFract="0.28865887"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04707"
                           xFract="0.00557701"
                           y3="-0.0225"
                           yFract="-0.00266588"
                           z3="6.42384"
                           zFract="0.28910171"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.31971"
                           xFract="0.74878081"
                           y3="2.14989"
                           yFract="0.2547263"
                           z3="6.38116"
                           zFract="0.28718092"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02519"
                           xFract="0.0029846"
                           y3="6.30742"
                           yFract="0.74732464"
                           z3="8.55026"
                           zFract="0.38480018"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.13557"
                           xFract="0.25302962"
                           y3="6.30723"
                           yFract="0.74730213"
                           z3="6.4470"
                           zFract="0.29014401"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30912"
                           xFract="0.74752607"
                           y3="-0.02299"
                           yFract="-0.00272393"
                           z3="4.28291"
                           zFract="0.19275023"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02032"
                           xFract="0.00240758"
                           y3="2.12851"
                           yFract="0.25219313"
                           z3="8.51291"
                           zFract="0.38311926"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.30127"
                           xFract="0.74659597"
                           y3="0.00368"
                           yFract="0.00043602"
                           z3="8.48887"
                           zFract="0.38203735"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2127"
                           xFract="0.49913507"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="6.43695"
                           zFract="0.28969172"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11166"
                           xFract="0.25019668"
                           y3="4.22136"
                           yFract="0.50016114"
                           z3="8.69498"
                           zFract="0.39131323"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.19568"
                           xFract="0.49711848"
                           y3="-0.00554"
                           yFract="-0.0006564"
                           z3="6.43055"
                           zFract="0.28940369"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32737"
                           xFract="0.74968839"
                           y3="4.2113"
                           yFract="0.49896919"
                           z3="8.63908"
                           zFract="0.38879748"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32434"
                           xFract="0.74932938"
                           y3="4.21241"
                           yFract="0.49910071"
                           z3="4.2330"
                           zFract="0.19050405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00009"
                           xFract="0.00001066"
                           y3="6.32185"
                           yFract="0.74903436"
                           z3="4.29584"
                           zFract="0.19333213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10079"
                           xFract="0.24890877"
                           y3="-0.00546"
                           yFract="-0.00064692"
                           z3="8.70477"
                           zFract="0.39175383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20873"
                           xFract="0.49866469"
                           y3="2.09749"
                           yFract="0.24851777"
                           z3="4.2435"
                           zFract="0.1909766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2170"
                           xFract="0.49964455"
                           y3="6.33455"
                           yFract="0.7505391"
                           z3="4.2701"
                           zFract="0.19217372"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00404"
                           xFract="0.00047867"
                           y3="2.09989"
                           yFract="0.24880213"
                           z3="4.30168"
                           zFract="0.19359496"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20602"
                           xFract="0.4983436"
                           y3="6.33037"
                           yFract="0.75004384"
                           z3="8.60431"
                           zFract="0.38723267"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33657"
                           xFract="0.75077844"
                           y3="6.28917"
                           yFract="0.74516232"
                           z3="6.44921"
                           zFract="0.29024347"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.14463"
                           xFract="0.25410308"
                           y3="2.10408"
                           yFract="0.24929858"
                           z3="6.47951"
                           zFract="0.29160711"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12581"
                           xFract="0.25187322"
                           y3="4.18771"
                           yFract="0.49617417"
                           z3="4.26785"
                           zFract="0.19207246"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21935"
                           xFract="0.49992299"
                           y3="2.10796"
                           yFract="0.24975829"
                           z3="8.58745"
                           zFract="0.3864739"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="-0.00938"
                           xFract="-0.00111137"
                           y3="2.0912"
                           yFract="0.24777251"
                           z3="6.44254"
                           zFract="0.28994329"/>
                     <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="2.13052"
                           xFract="0.25243128"
                           y3="-0.03782"
                           yFract="-0.00448104"
                           z3="6.24646"
                           zFract="0.28111881"/>
                     <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="-0.02642"
                           xFract="-0.00313033"
                           y3="-0.09824"
                           yFract="-0.01163981"
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         <module dictRef="cc:finalization" id="finalization">
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.434</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.19488625</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.18640074</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.19064349</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4546</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1431120E-02</array>
                  </module>
               </property>
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            <molecule id="final">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        zFract="0.19159856"/>
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                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.09495005"/>
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
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                        y3="0.0000"
                        yFract="0.0000"
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                  <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 a72" order="S"/>
                  <bond atomRefs2="a32 a77" order="S"/>
                  <bond atomRefs2="a32 a80" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a33 a79" order="S"/>
                  <bond atomRefs2="a33 a80" order="S"/>
                  <bond atomRefs2="a33 a74" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a35 a65" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a36 a76" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a79" order="S"/>
                  <bond atomRefs2="a38 a78" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a77" order="S"/>
                  <bond atomRefs2="a39 a50" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a40 a61" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
