<?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="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a31"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.2500"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
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                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.2500"
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
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                        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>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a37 a79" order="S"/>
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                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
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                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a64" order="S"/>
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                  <bond atomRefs2="a39 a59" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
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                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a53" 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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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a38"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
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                           xFract="0.2500"
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                           y3="2.1100"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
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                     <bond atomRefs2="a38 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>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22371"
                           xFract="0.50043957"
                           y3="-0.00772"
                           yFract="-0.00091469"
                           z3="6.33632"
                           zFract="0.28516292"/>
                     <atom elementType="Ni"
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                           x3="-0.00032"
                           xFract="-0.00003791"
                           y3="-0.00716"
                           yFract="-0.00084834"
                           z3="6.33603"
                           zFract="0.28514986"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32978"
                           xFract="0.74997393"
                           y3="-0.00662"
                           yFract="-0.00078436"
                           z3="8.42393"
                           zFract="0.37911476"/>
                     <atom elementType="Ni"
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                           x3="4.21331"
                           xFract="0.49920735"
                           y3="2.1123"
                           yFract="0.25027251"
                           z3="4.23169"
                           zFract="0.19044509"/>
                     <atom elementType="Ni"
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                           x3="-0.00345"
                           xFract="-0.00040877"
                           y3="2.10985"
                           yFract="0.24998223"
                           z3="8.42281"
                           zFract="0.37906436"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21706"
                           xFract="0.49965166"
                           y3="6.32825"
                           yFract="0.74979265"
                           z3="4.22054"
                           zFract="0.18994329"/>
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                           id="a11"
                           x3="-0.0130"
                           xFract="-0.00154028"
                           y3="6.33514"
                           yFract="0.750609"
                           z3="8.41726"
                           zFract="0.37881458"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0040"
                           xFract="0.00047393"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="4.21432"
                           zFract="0.18966337"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22153"
                           xFract="0.50018128"
                           y3="4.22664"
                           yFract="0.50078673"
                           z3="6.3196"
                           zFract="0.28441044"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1106"
                           xFract="0.25007109"
                           y3="4.21653"
                           yFract="0.49958886"
                           z3="8.4251"
                           zFract="0.37916742"/>
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                           id="a19"
                           x3="2.11113"
                           xFract="0.25013389"
                           y3="-0.00422"
                           yFract="-0.0005"
                           z3="4.21877"
                           zFract="0.18986364"/>
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                           id="a20"
                           x3="2.10955"
                           xFract="0.24994668"
                           y3="6.32744"
                           yFract="0.74969668"
                           z3="6.32349"
                           zFract="0.28458551"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33181"
                           xFract="0.75021445"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="6.33721"
                           zFract="0.28520297"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00225"
                           xFract="0.00026659"
                           y3="6.32429"
                           yFract="0.74932346"
                           z3="4.21506"
                           zFract="0.18969667"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10666"
                           xFract="0.24960427"
                           y3="4.22275"
                           yFract="0.50032583"
                           z3="4.21915"
                           zFract="0.18988074"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00726"
                           xFract="0.00086019"
                           y3="4.22843"
                           yFract="0.50099882"
                           z3="6.33006"
                           zFract="0.28488119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22575"
                           xFract="0.50068128"
                           y3="6.33317"
                           yFract="0.75037559"
                           z3="8.47477"
                           zFract="0.38140279"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33004"
                           xFract="0.75000474"
                           y3="4.22494"
                           yFract="0.50058531"
                           z3="8.44358"
                           zFract="0.3799991"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a54" 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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22811"
                           xFract="0.5009609"
                           y3="-0.01686"
                           yFract="-0.00199763"
                           z3="6.34427"
                           zFract="0.2855207"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00069"
                           xFract="-0.00008175"
                           y3="-0.01563"
                           yFract="-0.0018519"
                           z3="6.34365"
                           zFract="0.2854928"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32953"
                           xFract="0.74994431"
                           y3="-0.01444"
                           yFract="-0.0017109"
                           z3="8.4054"
                           zFract="0.37828083"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2054"
                           xFract="0.49827014"
                           y3="2.11503"
                           yFract="0.25059597"
                           z3="4.24575"
                           zFract="0.19107786"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00753"
                           xFract="-0.00089218"
                           y3="2.10967"
                           yFract="0.2499609"
                           z3="8.40296"
                           zFract="0.37817102"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.21359"
                           xFract="0.49924052"
                           y3="6.32618"
                           yFract="0.74954739"
                           z3="4.22142"
                           zFract="0.1899829"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.02838"
                           xFract="-0.00336256"
                           y3="6.34122"
                           yFract="0.75132938"
                           z3="8.39085"
                           zFract="0.37762601"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00872"
                           xFract="0.00103318"
                           y3="2.11688"
                           yFract="0.25081517"
                           z3="4.20785"
                           zFract="0.18937219"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22334"
                           xFract="0.50039573"
                           y3="4.2345"
                           yFract="0.50171801"
                           z3="6.30778"
                           zFract="0.28387849"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1113"
                           xFract="0.25015403"
                           y3="4.21243"
                           yFract="0.49910308"
                           z3="8.40796"
                           zFract="0.37839604"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11246"
                           xFract="0.25029147"
                           y3="-0.00921"
                           yFract="-0.00109123"
                           z3="4.21755"
                           zFract="0.18980873"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10901"
                           xFract="0.2498827"
                           y3="6.32442"
                           yFract="0.74933886"
                           z3="6.31627"
                           zFract="0.28426058"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33395"
                           xFract="0.75046801"
                           y3="6.33121"
                           yFract="0.75014336"
                           z3="6.34622"
                           zFract="0.28560846"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00491"
                           xFract="0.00058175"
                           y3="6.31754"
                           yFract="0.7485237"
                           z3="4.20945"
                           zFract="0.18944419"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10271"
                           xFract="0.24913626"
                           y3="4.2260"
                           yFract="0.5007109"
                           z3="4.21838"
                           zFract="0.18984608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01584"
                           xFract="0.00187678"
                           y3="4.2384"
                           yFract="0.50218009"
                           z3="6.33062"
                           zFract="0.28490639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23255"
                           xFract="0.50148697"
                           y3="6.33691"
                           yFract="0.75081872"
                           z3="8.51635"
                           zFract="0.38327408"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33009"
                           xFract="0.75001066"
                           y3="4.23077"
                           yFract="0.50127607"
                           z3="8.44828"
                           zFract="0.38021062"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.22886"
                           xFract="0.50104976"
                           y3="2.09725"
                           yFract="0.24848934"
                           z3="8.46015"
                           zFract="0.38074482"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11911"
                           xFract="0.25107938"
                           y3="-0.00279"
                           yFract="-0.00033057"
                           z3="8.44315"
                           zFract="0.37997975"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32735"
                           xFract="0.74968602"
                           y3="4.23723"
                           yFract="0.50204147"
                           z3="4.21107"
                           zFract="0.1895171"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11146"
                           xFract="0.25017299"
                           y3="2.1223"
                           yFract="0.25145735"
                           z3="6.33999"
                           zFract="0.28532808"/>
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                           id="a39"
                           x3="6.32784"
                           xFract="0.74974408"
                           y3="2.10878"
                           yFract="0.24985545"
                           z3="6.35087"
                           zFract="0.28581773"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32665"
                           xFract="0.74960308"
                           y3="-0.01735"
                           yFract="-0.00205569"
                           z3="4.20743"
                           zFract="0.18935329"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00323"
                           xFract="-0.0003827"
                           y3="2.03063"
                           yFract="0.24059597"
                           z3="6.33019"
                           zFract="0.28488704"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10421"
                           xFract="0.24931398"
                           y3="-0.03431"
                           yFract="-0.00406517"
                           z3="6.27655"
                           zFract="0.282473"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00438389"
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                           yFract="0.00414455"
                           z3="4.29311"
                           zFract="0.19320927"/>
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                           xFract="-0.00332701"
                           y3="0.02289"
                           yFract="0.00271209"
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                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
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                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
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                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
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                     <bond atomRefs2="a39 a60" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a54" 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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2222"
                           xFract="0.50026066"
                           y3="-0.02592"
                           yFract="-0.00307109"
                           z3="6.33363"
                           zFract="0.28504185"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00941"
                           xFract="0.00111493"
                           y3="-0.00581"
                           yFract="-0.00068839"
                           z3="6.34783"
                           zFract="0.28568092"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3341"
                           xFract="0.75048578"
                           y3="-0.01284"
                           yFract="-0.00152133"
                           z3="8.41264"
                           zFract="0.37860666"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20123"
                           xFract="0.49777607"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="4.23909"
                           zFract="0.19077813"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00914"
                           xFract="-0.00108294"
                           y3="2.11502"
                           yFract="0.25059479"
                           z3="8.40276"
                           zFract="0.37816202"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20314"
                           xFract="0.49800237"
                           y3="6.33311"
                           yFract="0.75036848"
                           z3="4.19964"
                           zFract="0.1890027"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.03026"
                           xFract="-0.00358531"
                           y3="6.34075"
                           yFract="0.7512737"
                           z3="8.39579"
                           zFract="0.37784833"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00937"
                           xFract="0.00111019"
                           y3="2.11156"
                           yFract="0.25018483"
                           z3="4.20758"
                           zFract="0.18936004"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22422"
                           xFract="0.5005"
                           y3="4.24314"
                           yFract="0.50274171"
                           z3="6.31401"
                           zFract="0.28415887"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1078"
                           xFract="0.24973934"
                           y3="4.2149"
                           yFract="0.49939573"
                           z3="8.42633"
                           zFract="0.37922277"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11261"
                           xFract="0.25030924"
                           y3="-0.01053"
                           yFract="-0.00124763"
                           z3="4.21479"
                           zFract="0.18968452"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.11319"
                           xFract="0.25037796"
                           y3="6.32893"
                           yFract="0.74987322"
                           z3="6.32234"
                           zFract="0.28453375"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33025"
                           xFract="0.75002962"
                           y3="6.3279"
                           yFract="0.74975118"
                           z3="6.35184"
                           zFract="0.28586139"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00993"
                           xFract="0.00117654"
                           y3="6.31572"
                           yFract="0.74830806"
                           z3="4.21258"
                           zFract="0.18958506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1002"
                           xFract="0.24883886"
                           y3="4.2285"
                           yFract="0.50100711"
                           z3="4.22804"
                           zFract="0.19028083"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01949"
                           xFract="0.00230924"
                           y3="4.24512"
                           yFract="0.5029763"
                           z3="6.33304"
                           zFract="0.2850153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22822"
                           xFract="0.50097393"
                           y3="6.33373"
                           yFract="0.75044194"
                           z3="8.53938"
                           zFract="0.38431053"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33206"
                           xFract="0.75024408"
                           y3="4.23139"
                           yFract="0.50134953"
                           z3="8.45172"
                           zFract="0.38036544"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2320"
                           xFract="0.5014218"
                           y3="2.09873"
                           yFract="0.24866469"
                           z3="8.46733"
                           zFract="0.38106796"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11849"
                           xFract="0.25100592"
                           y3="-0.00941"
                           yFract="-0.00111493"
                           z3="8.43521"
                           zFract="0.37962241"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32718"
                           xFract="0.74966588"
                           y3="4.23677"
                           yFract="0.50198697"
                           z3="4.20771"
                           zFract="0.18936589"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11205"
                           xFract="0.25024289"
                           y3="2.12129"
                           yFract="0.25133768"
                           z3="6.34341"
                           zFract="0.285482"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32901"
                           xFract="0.7498827"
                           y3="2.11007"
                           yFract="0.25000829"
                           z3="6.35544"
                           zFract="0.2860234"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3282"
                           xFract="0.74978673"
                           y3="-0.01623"
                           yFract="-0.00192299"
                           z3="4.21177"
                           zFract="0.1895486"/>
                     <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="0.00565"
                           xFract="0.00066943"
                           y3="1.99825"
                           yFract="0.23675948"
                           z3="6.3279"
                           zFract="0.28478398"/>
                     <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="2.11227"
                           xFract="0.25026896"
                           y3="-0.02545"
                           yFract="-0.0030154"
                           z3="6.28984"
                           zFract="0.28307111"/>
                     <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="0.03181"
                           xFract="0.00376896"
                           y3="0.03111"
                           yFract="0.00368602"
                           z3="4.32387"
                           zFract="0.19459361"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03098"
                           xFract="-0.00367062"
                           y3="0.02986"
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                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a19 a46" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
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                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
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                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22202"
                           xFract="0.50023934"
                           y3="-0.03304"
                           yFract="-0.00391469"
                           z3="6.32161"
                           zFract="0.2845009"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01697"
                           xFract="0.00201066"
                           y3="0.00126"
                           yFract="0.00014929"
                           z3="6.35897"
                           zFract="0.28618227"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33317"
                           xFract="0.75037559"
                           y3="-0.00987"
                           yFract="-0.00116943"
                           z3="8.42604"
                           zFract="0.37920972"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19694"
                           xFract="0.49726777"
                           y3="2.10532"
                           yFract="0.2494455"
                           z3="4.2325"
                           zFract="0.19048155"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00846"
                           xFract="-0.00100237"
                           y3="2.12341"
                           yFract="0.25158886"
                           z3="8.41014"
                           zFract="0.37849415"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.20542"
                           xFract="0.49827251"
                           y3="6.33932"
                           yFract="0.75110427"
                           z3="4.16502"
                           zFract="0.18744464"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.04031"
                           xFract="-0.00477607"
                           y3="6.3427"
                           yFract="0.75150474"
                           z3="8.40406"
                           zFract="0.37822052"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00878"
                           xFract="0.00104028"
                           y3="2.09921"
                           yFract="0.24872156"
                           z3="4.20829"
                           zFract="0.18939199"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22751"
                           xFract="0.50088981"
                           y3="4.25515"
                           yFract="0.50416469"
                           z3="6.32126"
                           zFract="0.28448515"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10324"
                           xFract="0.24919905"
                           y3="4.2109"
                           yFract="0.4989218"
                           z3="8.46037"
                           zFract="0.38075473"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11047"
                           xFract="0.25005569"
                           y3="-0.01028"
                           yFract="-0.00121801"
                           z3="4.21444"
                           zFract="0.18966877"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.12578"
                           xFract="0.25186967"
                           y3="6.33895"
                           yFract="0.75106043"
                           z3="6.33116"
                           zFract="0.28493069"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32178"
                           xFract="0.74902607"
                           y3="6.32629"
                           yFract="0.74956043"
                           z3="6.36324"
                           zFract="0.28637444"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01522"
                           xFract="0.00180332"
                           y3="6.30786"
                           yFract="0.74737678"
                           z3="4.21773"
                           zFract="0.18981683"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09546"
                           xFract="0.24827725"
                           y3="4.22912"
                           yFract="0.50108057"
                           z3="4.24411"
                           zFract="0.19100405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02375"
                           xFract="0.00281398"
                           y3="4.25735"
                           yFract="0.50442536"
                           z3="6.33432"
                           zFract="0.28507291"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22535"
                           xFract="0.50063389"
                           y3="6.33421"
                           yFract="0.75049882"
                           z3="8.58363"
                           zFract="0.38630198"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33419"
                           xFract="0.75049645"
                           y3="4.23123"
                           yFract="0.50133057"
                           z3="8.46526"
                           zFract="0.3809748"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2348"
                           xFract="0.50175355"
                           y3="2.0935"
                           yFract="0.24804502"
                           z3="8.47754"
                           zFract="0.38152745"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12338"
                           xFract="0.25158531"
                           y3="-0.00975"
                           yFract="-0.00115521"
                           z3="8.42943"
                           zFract="0.37936229"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32373"
                           xFract="0.74925711"
                           y3="4.23751"
                           yFract="0.50207464"
                           z3="4.20604"
                           zFract="0.18929073"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11918"
                           xFract="0.25108768"
                           y3="2.12387"
                           yFract="0.25164336"
                           z3="6.35474"
                           zFract="0.2859919"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32689"
                           xFract="0.74963152"
                           y3="2.10699"
                           yFract="0.24964336"
                           z3="6.36345"
                           zFract="0.28638389"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33538"
                           xFract="0.75063744"
                           y3="-0.01698"
                           yFract="-0.00201185"
                           z3="4.22501"
                           zFract="0.19014446"/>
                     <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="0.02005"
                           xFract="0.00237559"
                           y3="1.95264"
                           yFract="0.23135545"
                           z3="6.32608"
                           zFract="0.28470207"/>
                     <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="2.13809"
                           xFract="0.2533282"
                           y3="-0.01164"
                           yFract="-0.00137915"
                           z3="6.30379"
                           zFract="0.28369892"/>
                     <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="0.02901"
                           xFract="0.0034372"
                           y3="0.01779"
                           yFract="0.00210782"
                           z3="4.3777"
                           zFract="0.1970162"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03446"
                           xFract="-0.00408294"
                           y3="0.03387"
                           yFract="0.00401303"
                           z3="8.3722"
                           zFract="0.37678668"/>
                     <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="2.11154"
                           xFract="0.25018246"
                           y3="2.08366"
                           yFract="0.24687915"
                           z3="4.15356"
                           zFract="0.18692889"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08936"
                           xFract="0.2475545"
                           y3="2.08999"
                           yFract="0.24762915"
                           z3="8.53966"
                           zFract="0.38432313"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49858649"
                           y3="2.09239"
                           yFract="0.24791351"
                           z3="6.28979"
                           zFract="0.28306886"/>
                     <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="0.74643957"
                           y3="-0.02356"
                           yFract="-0.00279147"
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                           zFract="0.28730378"/>
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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="0.49633886"
                           y3="0.0277"
                           yFract="0.00328199"
                           z3="4.19875"
                           zFract="0.18896265"/>
                     <atom elementType="O"
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                           xFract="0.50312915"
                           y3="-0.00518"
                           yFract="-0.00061374"
                           z3="8.43546"
                           zFract="0.37963366"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.32862"
                           xFract="0.74983649"
                           y3="2.0866"
                           yFract="0.24722749"
                           z3="4.23423"
                           zFract="0.19055941"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.35765"
                           xFract="0.75327607"
                           y3="2.0824"
                           yFract="0.24672986"
                           z3="8.50377"
                           zFract="0.38270792"/>
                     <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="0.04651"
                           xFract="0.00551066"
                           y3="6.49478"
                           yFract="0.7695237"
                           z3="6.3629"
                           zFract="0.28635914"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.13913"
                           xFract="0.25345142"
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
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                     <bond atomRefs2="a37 a76" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           y3="-0.03145"
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                           xFract="0.00177725"
                           y3="-0.0008"
                           yFract="-0.00009479"
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                           zFract="0.28633708"/>
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                           x3="6.32996"
                           xFract="0.74999526"
                           y3="-0.00924"
                           yFract="-0.00109479"
                           z3="8.42886"
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                     <atom elementType="Ni"
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                           xFract="0.49729028"
                           y3="2.10516"
                           yFract="0.24942654"
                           z3="4.23295"
                           zFract="0.1905018"/>
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                           xFract="-0.00084597"
                           y3="2.1247"
                           yFract="0.25174171"
                           z3="8.41418"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3385"
                           yFract="0.75100711"
                           z3="4.15955"
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                           y3="6.34401"
                           yFract="0.75165995"
                           z3="8.40552"
                           zFract="0.37828623"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.00808"
                           xFract="0.00095735"
                           y3="2.0958"
                           yFract="0.24831754"
                           z3="4.20882"
                           zFract="0.18941584"/>
                     <atom elementType="Mg"
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                           x3="4.22874"
                           xFract="0.50103555"
                           y3="4.25641"
                           yFract="0.50431398"
                           z3="6.32142"
                           zFract="0.28449235"/>
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                           x3="2.10289"
                           xFract="0.24915758"
                           y3="4.20731"
                           yFract="0.49849645"
                           z3="8.46756"
                           zFract="0.38107831"/>
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                           x3="2.10924"
                           xFract="0.24990995"
                           y3="-0.00938"
                           yFract="-0.00111137"
                           z3="4.2159"
                           zFract="0.18973447"/>
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                           x3="2.12998"
                           xFract="0.2523673"
                           y3="6.34159"
                           yFract="0.75137322"
                           z3="6.33226"
                           zFract="0.2849802"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.74875355"
                           y3="6.3274"
                           yFract="0.74969194"
                           z3="6.36597"
                           zFract="0.2864973"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
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                           xFract="0.00178199"
                           y3="6.30476"
                           yFract="0.74700948"
                           z3="4.21862"
                           zFract="0.18985689"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.50094431"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           x3="0.02384"
                           xFract="0.00282464"
                           y3="4.25987"
                           yFract="0.50472393"
                           z3="6.33356"
                           zFract="0.2850387"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" 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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22811"
                           xFract="0.5009609"
                           y3="-0.02955"
                           yFract="-0.00350118"
                           z3="6.32005"
                           zFract="0.28443069"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01894"
                           xFract="0.00224408"
                           y3="0.00381"
                           yFract="0.00045142"
                           z3="6.36562"
                           zFract="0.28648155"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32641"
                           xFract="0.74957464"
                           y3="-0.01072"
                           yFract="-0.00127014"
                           z3="8.43165"
                           zFract="0.3794622"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19646"
                           xFract="0.4972109"
                           y3="2.10551"
                           yFract="0.24946801"
                           z3="4.23581"
                           zFract="0.19063051"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="2.12711"
                           yFract="0.25202725"
                           z3="8.41673"
                           zFract="0.37879073"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.18966"
                           xFract="0.49640521"
                           y3="6.33876"
                           yFract="0.75103791"
                           z3="4.16741"
                           zFract="0.18755221"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.0470"
                           xFract="-0.00556872"
                           y3="6.34509"
                           yFract="0.75178791"
                           z3="8.40514"
                           zFract="0.37826913"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00717"
                           xFract="0.00084953"
                           y3="2.09348"
                           yFract="0.24804265"
                           z3="4.21382"
                           zFract="0.18964086"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22839"
                           xFract="0.50099408"
                           y3="4.25784"
                           yFract="0.50448341"
                           z3="6.32251"
                           zFract="0.2845414"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10404"
                           xFract="0.24929384"
                           y3="4.2068"
                           yFract="0.49843602"
                           z3="8.47786"
                           zFract="0.38154185"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11074"
                           xFract="0.25008768"
                           y3="-0.00971"
                           yFract="-0.00115047"
                           z3="4.21977"
                           zFract="0.18990864"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.13591"
                           xFract="0.25306991"
                           y3="6.3437"
                           yFract="0.75162322"
                           z3="6.3350"
                           zFract="0.28510351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31753"
                           xFract="0.74852251"
                           y3="6.32807"
                           yFract="0.74977133"
                           z3="6.37237"
                           zFract="0.28678533"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01411"
                           xFract="0.0016718"
                           y3="6.29681"
                           yFract="0.74606754"
                           z3="4.22006"
                           zFract="0.18992169"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09314"
                           xFract="0.24800237"
                           y3="4.22673"
                           yFract="0.50079739"
                           z3="4.25015"
                           zFract="0.19127588"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02371"
                           xFract="0.00280924"
                           y3="4.2621"
                           yFract="0.50498815"
                           z3="6.33608"
                           zFract="0.28515212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22606"
                           xFract="0.50071801"
                           y3="6.33625"
                           yFract="0.75074052"
                           z3="8.60659"
                           zFract="0.38733528"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33286"
                           xFract="0.75033886"
                           y3="4.22987"
                           yFract="0.50116943"
                           z3="8.48075"
                           zFract="0.38167192"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23458"
                           xFract="0.50172749"
                           y3="2.08779"
                           yFract="0.24736848"
                           z3="8.48099"
                           zFract="0.38168272"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12947"
                           xFract="0.25230687"
                           y3="-0.00452"
                           yFract="-0.00053555"
                           z3="8.43581"
                           zFract="0.37964941"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32068"
                           xFract="0.74889573"
                           y3="4.23735"
                           yFract="0.50205569"
                           z3="4.21039"
                           zFract="0.1894865"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1218"
                           xFract="0.2513981"
                           y3="2.13032"
                           yFract="0.25240758"
                           z3="6.36426"
                           zFract="0.28642034"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32808"
                           xFract="0.74977251"
                           y3="2.10289"
                           yFract="0.24915758"
                           z3="6.36899"
                           zFract="0.28663321"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3428"
                           xFract="0.75151659"
                           y3="-0.0223"
                           yFract="-0.00264218"
                           z3="4.23195"
                           zFract="0.1904568"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02037"
                           xFract="0.00241351"
                           y3="1.94802"
                           yFract="0.23080806"
                           z3="6.33489"
                           zFract="0.28509856"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a44"
                           x3="2.16499"
                           xFract="0.2565154"
                           y3="-0.00888"
                           yFract="-0.00105213"
                           z3="6.30283"
                           zFract="0.28365572"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00346209"
                           y3="0.00465"
                           yFract="0.00055095"
                           z3="4.39559"
                           zFract="0.19782133"/>
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                           xFract="-0.00425829"
                           y3="0.02673"
                           yFract="0.00316706"
                           z3="8.36172"
                           zFract="0.37631503"/>
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                           z3="0.0000"
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                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
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                     <bond atomRefs2="a40 a59" 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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22835"
                           xFract="0.50098934"
                           y3="-0.02937"
                           yFract="-0.00347986"
                           z3="6.31992"
                           zFract="0.28442484"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0193"
                           xFract="0.00228673"
                           y3="0.00422"
                           yFract="0.0005"
                           z3="6.36591"
                           zFract="0.2864946"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32609"
                           xFract="0.74953673"
                           y3="-0.01085"
                           yFract="-0.00128555"
                           z3="8.4319"
                           zFract="0.37947345"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.1964"
                           xFract="0.49720379"
                           y3="2.10554"
                           yFract="0.24947156"
                           z3="4.23607"
                           zFract="0.19064221"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00718"
                           xFract="-0.00085071"
                           y3="2.12733"
                           yFract="0.25205332"
                           z3="8.41696"
                           zFract="0.37880108"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.18756"
                           xFract="0.4961564"
                           y3="6.33879"
                           yFract="0.75104147"
                           z3="4.16813"
                           zFract="0.18758461"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.04723"
                           xFract="-0.00559597"
                           y3="6.34519"
                           yFract="0.75179976"
                           z3="8.4051"
                           zFract="0.37826733"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00709"
                           xFract="0.00084005"
                           y3="2.09327"
                           yFract="0.24801777"
                           z3="4.21427"
                           zFract="0.18966112"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22836"
                           xFract="0.50099052"
                           y3="4.25797"
                           yFract="0.50449882"
                           z3="6.32261"
                           zFract="0.2845459"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10414"
                           xFract="0.24930569"
                           y3="4.20675"
                           yFract="0.49843009"
                           z3="8.4788"
                           zFract="0.38158416"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11088"
                           xFract="0.25010427"
                           y3="-0.00974"
                           yFract="-0.00115403"
                           z3="4.22012"
                           zFract="0.18992439"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.13644"
                           xFract="0.2531327"
                           y3="6.34389"
                           yFract="0.75164573"
                           z3="6.33525"
                           zFract="0.28511476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31736"
                           xFract="0.74850237"
                           y3="6.32813"
                           yFract="0.74977844"
                           z3="6.37295"
                           zFract="0.28681143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01403"
                           xFract="0.00166232"
                           y3="6.29609"
                           yFract="0.74598223"
                           z3="4.22019"
                           zFract="0.18992754"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09302"
                           xFract="0.24798815"
                           y3="4.22662"
                           yFract="0.50078436"
                           z3="4.25045"
                           zFract="0.19128938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0237"
                           xFract="0.00280806"
                           y3="4.26231"
                           yFract="0.50501303"
                           z3="6.33631"
                           zFract="0.28516247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22603"
                           xFract="0.50071445"
                           y3="6.33624"
                           yFract="0.75073934"
                           z3="8.60778"
                           zFract="0.38738884"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33274"
                           xFract="0.75032464"
                           y3="4.22978"
                           yFract="0.50115877"
                           z3="8.48169"
                           zFract="0.38171422"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2346"
                           xFract="0.50172986"
                           y3="2.0876"
                           yFract="0.24734597"
                           z3="8.4812"
                           zFract="0.38169217"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12976"
                           xFract="0.25234123"
                           y3="-0.00438"
                           yFract="-0.00051896"
                           z3="8.43624"
                           zFract="0.37966877"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32056"
                           xFract="0.74888152"
                           y3="4.23727"
                           yFract="0.50204621"
                           z3="4.21068"
                           zFract="0.18949955"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12172"
                           xFract="0.25138863"
                           y3="2.13072"
                           yFract="0.25245498"
                           z3="6.36476"
                           zFract="0.28644284"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32835"
                           xFract="0.7498045"
                           y3="2.10274"
                           yFract="0.24913981"
                           z3="6.36935"
                           zFract="0.28664941"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34321"
                           xFract="0.75156517"
                           y3="-0.02269"
                           yFract="-0.00268839"
                           z3="4.23217"
                           zFract="0.1904667"/>
                     <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="0.02019"
                           xFract="0.00239218"
                           y3="1.94806"
                           yFract="0.2308128"
                           z3="6.33565"
                           zFract="0.28513276"/>
                     <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="2.16662"
                           xFract="0.25670853"
                           y3="-0.00882"
                           yFract="-0.00104502"
                           z3="6.30279"
                           zFract="0.28365392"/>
                     <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="0.02909"
                           xFract="0.00344668"
                           y3="0.0039"
                           yFract="0.00046209"
                           z3="4.39627"
                           zFract="0.19785194"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03607"
                           xFract="-0.0042737"
                           y3="0.02626"
                           yFract="0.00311137"
                           z3="8.36144"
                           zFract="0.37630243"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
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                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" 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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2300"
                           xFract="0.50118483"
                           y3="-0.02821"
                           yFract="-0.00334242"
                           z3="6.31929"
                           zFract="0.28439649"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0275"
                           xFract="0.00325829"
                           y3="-0.00221"
                           yFract="-0.00026185"
                           z3="6.37167"
                           zFract="0.28675383"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32721"
                           xFract="0.74966943"
                           y3="-0.01658"
                           yFract="-0.00196445"
                           z3="8.43471"
                           zFract="0.37959991"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19601"
                           xFract="0.49715758"
                           y3="2.10574"
                           yFract="0.24949526"
                           z3="4.24137"
                           zFract="0.19088074"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00789"
                           xFract="-0.00093483"
                           y3="2.13199"
                           yFract="0.25260545"
                           z3="8.41987"
                           zFract="0.37893204"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.19601"
                           xFract="0.49715758"
                           y3="6.33626"
                           yFract="0.75074171"
                           z3="4.16792"
                           zFract="0.18757516"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.04415"
                           xFract="-0.00523104"
                           y3="6.34451"
                           yFract="0.75171919"
                           z3="8.40681"
                           zFract="0.37834428"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00604"
                           xFract="0.00071564"
                           y3="2.09492"
                           yFract="0.24821327"
                           z3="4.22215"
                           zFract="0.19001575"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22748"
                           xFract="0.50088626"
                           y3="4.2560"
                           yFract="0.5042654"
                           z3="6.33007"
                           zFract="0.28488164"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10555"
                           xFract="0.24947275"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="8.49237"
                           zFract="0.38219487"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11413"
                           xFract="0.25048934"
                           y3="-0.00739"
                           yFract="-0.00087559"
                           z3="4.22227"
                           zFract="0.19002115"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.13615"
                           xFract="0.25309834"
                           y3="6.34227"
                           yFract="0.75145379"
                           z3="6.34636"
                           zFract="0.28561476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31839"
                           xFract="0.74862441"
                           y3="6.32799"
                           yFract="0.74976185"
                           z3="6.37964"
                           zFract="0.28711251"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01095"
                           xFract="0.00129739"
                           y3="6.28591"
                           yFract="0.74477607"
                           z3="4.22477"
                           zFract="0.19013366"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09105"
                           xFract="0.24775474"
                           y3="4.22417"
                           yFract="0.50049408"
                           z3="4.25377"
                           zFract="0.19143879"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02258"
                           xFract="0.00267536"
                           y3="4.26555"
                           yFract="0.50539692"
                           z3="6.3471"
                           zFract="0.28564806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22398"
                           xFract="0.50047156"
                           y3="6.33123"
                           yFract="0.75014573"
                           z3="8.6232"
                           zFract="0.38808281"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33146"
                           xFract="0.75017299"
                           y3="4.23186"
                           yFract="0.50140521"
                           z3="8.49407"
                           zFract="0.38227138"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2353"
                           xFract="0.5018128"
                           y3="2.09021"
                           yFract="0.24765521"
                           z3="8.48481"
                           zFract="0.38185464"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12997"
                           xFract="0.25236611"
                           y3="-0.00801"
                           yFract="-0.00094905"
                           z3="8.4443"
                           zFract="0.3800315"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3175"
                           xFract="0.74851896"
                           y3="4.23843"
                           yFract="0.50218365"
                           z3="4.21385"
                           zFract="0.18964221"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11877"
                           xFract="0.2510391"
                           y3="2.13736"
                           yFract="0.25324171"
                           z3="6.37157"
                           zFract="0.28674932"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33528"
                           xFract="0.75062559"
                           y3="2.10562"
                           yFract="0.24948104"
                           z3="6.37499"
                           zFract="0.28690324"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34561"
                           xFract="0.75184953"
                           y3="-0.03373"
                           yFract="-0.00399645"
                           z3="4.22981"
                           zFract="0.19036049"/>
                     <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="0.01696"
                           xFract="0.00200948"
                           y3="1.95499"
                           yFract="0.23163389"
                           z3="6.34919"
                           zFract="0.28574212"/>
                     <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="2.18747"
                           xFract="0.25917891"
                           y3="-0.00722"
                           yFract="-0.00085545"
                           z3="6.30655"
                           zFract="0.28382313"/>
                     <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="0.02803"
                           xFract="0.00332109"
                           y3="-0.00272"
                           yFract="-0.00032227"
                           z3="4.39962"
                           zFract="0.1980027"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0368"
                           xFract="-0.00436019"
                           y3="0.02521"
                           yFract="0.00298697"
                           z3="8.36601"
                           zFract="0.3765081"/>
                     <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="2.09802"
                           xFract="0.24858057"
                           y3="2.08226"
                           yFract="0.24671327"
                           z3="4.16762"
                           zFract="0.18756166"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09798"
                           xFract="0.24857583"
                           y3="2.09658"
                           yFract="0.24840995"
                           z3="8.5694"
                           zFract="0.38566157"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49992299"
                           y3="2.11158"
                           yFract="0.2501872"
                           z3="6.31002"
                           zFract="0.2839793"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74137204"
                           y3="-0.03839"
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                           zFract="0.28765392"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49682346"
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                           yFract="0.00714692"
                           z3="4.19926"
                           zFract="0.1889856"/>
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                           xFract="0.50361137"
                           y3="-0.01704"
                           yFract="-0.00201896"
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                           zFract="0.37989649"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75067536"
                           y3="2.09262"
                           yFract="0.24794076"
                           z3="4.25213"
                           zFract="0.19136499"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3540"
                           xFract="0.7528436"
                           y3="2.08954"
                           yFract="0.24757583"
                           z3="8.49998"
                           zFract="0.38253735"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.05883"
                           xFract="0.00697038"
                           y3="6.5002"
                           yFract="0.77016588"
                           z3="6.37468"
                           zFract="0.28688929"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11616"
                           xFract="0.25072986"
                           y3="4.25455"
                           yFract="0.5040936"
                           z3="6.46209"
                           zFract="0.29082313"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.01775"
                           xFract="0.00210308"
                           y3="4.18404"
                           yFract="0.49573934"
                           z3="4.20675"
                           zFract="0.18932268"/>
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                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23053"
                           xFract="0.50124763"
                           y3="-0.02913"
                           yFract="-0.00345142"
                           z3="6.32564"
                           zFract="0.28468227"/>
                     <atom elementType="Ni"
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                           x3="0.02898"
                           xFract="0.00343365"
                           y3="-0.0000"
                           yFract="0.0000"
                           z3="6.37587"
                           zFract="0.28694284"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32922"
                           xFract="0.74990758"
                           y3="-0.02014"
                           yFract="-0.00238626"
                           z3="8.43697"
                           zFract="0.37970162"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19809"
                           xFract="0.49740403"
                           y3="2.10523"
                           yFract="0.24943483"
                           z3="4.24681"
                           zFract="0.19112556"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00564"
                           xFract="-0.00066825"
                           y3="2.13296"
                           yFract="0.25272038"
                           z3="8.42558"
                           zFract="0.37918902"/>
                     <atom elementType="Ni"
                           id="a7"
                           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="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.19092"
                           xFract="0.4965545"
                           y3="6.33298"
                           yFract="0.75035308"
                           z3="4.16944"
                           zFract="0.18764356"/>
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                           x3="-0.04358"
                           xFract="-0.00516351"
                           y3="6.34471"
                           yFract="0.75174289"
                           z3="8.41539"
                           zFract="0.37873042"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00443"
                           xFract="0.00052488"
                           y3="2.09567"
                           yFract="0.24830213"
                           z3="4.22629"
                           zFract="0.19020207"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22779"
                           xFract="0.50092299"
                           y3="4.25418"
                           yFract="0.50404976"
                           z3="6.3384"
                           zFract="0.28525653"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10625"
                           xFract="0.24955569"
                           y3="4.2195"
                           yFract="0.49994076"
                           z3="8.49866"
                           zFract="0.38247795"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11425"
                           xFract="0.25050355"
                           y3="-0.0086"
                           yFract="-0.00101896"
                           z3="4.2235"
                           zFract="0.19007651"/>
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                           id="a20"
                           x3="2.13704"
                           xFract="0.25320379"
                           y3="6.34165"
                           yFract="0.75138033"
                           z3="6.34997"
                           zFract="0.28577723"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="6.31891"
                           xFract="0.74868602"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="6.38411"
                           zFract="0.28731368"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0111"
                           xFract="0.00131517"
                           y3="6.28314"
                           yFract="0.74444787"
                           z3="4.22861"
                           zFract="0.19030648"/>
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                           id="a25"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0916"
                           xFract="0.24781991"
                           y3="4.2251"
                           yFract="0.50060427"
                           z3="4.2552"
                           zFract="0.19150315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0212"
                           xFract="0.00251185"
                           y3="4.26692"
                           yFract="0.50555924"
                           z3="6.35613"
                           zFract="0.28605446"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22716"
                           xFract="0.50084834"
                           y3="6.33071"
                           yFract="0.75008412"
                           z3="8.6307"
                           zFract="0.38842034"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33128"
                           xFract="0.75015166"
                           y3="4.23668"
                           yFract="0.5019763"
                           z3="8.50111"
                           zFract="0.38258821"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
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                     <bond atomRefs2="a25 a73" order="S"/>
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                     <bond atomRefs2="a31 a80" order="S"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
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                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22946"
                           xFract="0.50112085"
                           y3="-0.03176"
                           yFract="-0.00376303"
                           z3="6.33731"
                           zFract="0.28520747"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03005"
                           xFract="0.00356043"
                           y3="-0.00445"
                           yFract="-0.00052725"
                           z3="6.38257"
                           zFract="0.28724437"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33203"
                           xFract="0.75024052"
                           y3="-0.02218"
                           yFract="-0.00262796"
                           z3="8.44178"
                           zFract="0.37991809"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19907"
                           xFract="0.49752014"
                           y3="2.1021"
                           yFract="0.24906398"
                           z3="4.25367"
                           zFract="0.19143429"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00352"
                           xFract="-0.00041706"
                           y3="2.1341"
                           yFract="0.25285545"
                           z3="8.43809"
                           zFract="0.37975203"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.19125"
                           xFract="0.4965936"
                           y3="6.32981"
                           yFract="0.74997749"
                           z3="4.17445"
                           zFract="0.18786904"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.0429"
                           xFract="-0.00508294"
                           y3="6.34696"
                           yFract="0.75200948"
                           z3="8.43288"
                           zFract="0.37951755"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00548"
                           xFract="0.00064929"
                           y3="2.09606"
                           yFract="0.24834834"
                           z3="4.23084"
                           zFract="0.19040684"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22866"
                           xFract="0.50102607"
                           y3="4.25396"
                           yFract="0.5040237"
                           z3="6.35174"
                           zFract="0.28585689"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10751"
                           xFract="0.24970498"
                           y3="4.22492"
                           yFract="0.50058294"
                           z3="8.50789"
                           zFract="0.38289334"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11405"
                           xFract="0.25047986"
                           y3="-0.00973"
                           yFract="-0.00115284"
                           z3="4.22873"
                           zFract="0.19031188"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.13946"
                           xFract="0.25349052"
                           y3="6.34333"
                           yFract="0.75157938"
                           z3="6.35701"
                           zFract="0.28609406"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31929"
                           xFract="0.74873104"
                           y3="6.33354"
                           yFract="0.75041943"
                           z3="6.38978"
                           zFract="0.28756886"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0121"
                           xFract="0.00143365"
                           y3="6.28107"
                           yFract="0.74420261"
                           z3="4.23564"
                           zFract="0.19062286"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09157"
                           xFract="0.24781635"
                           y3="4.22485"
                           yFract="0.50057464"
                           z3="4.25813"
                           zFract="0.19163501"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02062"
                           xFract="0.00244313"
                           y3="4.26829"
                           yFract="0.50572156"
                           z3="6.36979"
                           zFract="0.28666922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23256"
                           xFract="0.50148815"
                           y3="6.33383"
                           yFract="0.75045379"
                           z3="8.64365"
                           zFract="0.38900315"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33144"
                           xFract="0.75017062"
                           y3="4.24346"
                           yFract="0.50277962"
                           z3="8.51418"
                           zFract="0.38317642"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2353"
                           xFract="0.5018128"
                           y3="2.08887"
                           yFract="0.24749645"
                           z3="8.4948"
                           zFract="0.38230423"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12973"
                           xFract="0.25233768"
                           y3="0.00003"
                           yFract="0.00000355"
                           z3="8.46259"
                           zFract="0.38085464"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3134"
                           xFract="0.74803318"
                           y3="4.23544"
                           yFract="0.50182938"
                           z3="4.22035"
                           zFract="0.18993474"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12125"
                           xFract="0.25133294"
                           y3="2.14084"
                           yFract="0.25365403"
                           z3="6.38737"
                           zFract="0.2874604"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3391"
                           xFract="0.7510782"
                           y3="2.11015"
                           yFract="0.25001777"
                           z3="6.38259"
                           zFract="0.28724527"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35169"
                           xFract="0.75256991"
                           y3="-0.03811"
                           yFract="-0.0045154"
                           z3="4.22945"
                           zFract="0.19034428"/>
                     <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="0.01867"
                           xFract="0.00221209"
                           y3="1.94784"
                           yFract="0.23078673"
                           z3="6.35964"
                           zFract="0.28621242"/>
                     <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="2.18933"
                           xFract="0.25939929"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="6.32359"
                           zFract="0.28459001"/>
                     <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="0.03066"
                           xFract="0.0036327"
                           y3="-0.00492"
                           yFract="-0.00058294"
                           z3="4.4117"
                           zFract="0.19854635"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03386"
                           xFract="-0.00401185"
                           y3="0.03164"
                           yFract="0.00374882"
                           z3="8.38056"
                           zFract="0.37716292"/>
                     <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="2.09517"
                           xFract="0.24824289"
                           y3="2.08048"
                           yFract="0.24650237"
                           z3="4.18356"
                           zFract="0.18827903"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10059"
                           xFract="0.24888507"
                           y3="2.09697"
                           yFract="0.24845616"
                           z3="8.5859"
                           zFract="0.38640414"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" 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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22814"
                           xFract="0.50096445"
                           y3="-0.03397"
                           yFract="-0.00402488"
                           z3="6.34615"
                           zFract="0.28560531"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02912"
                           xFract="0.00345024"
                           y3="-0.00247"
                           yFract="-0.00029265"
                           z3="6.39193"
                           zFract="0.28766562"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33427"
                           xFract="0.75050592"
                           y3="-0.02063"
                           yFract="-0.00244431"
                           z3="8.4483"
                           zFract="0.38021152"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19778"
                           xFract="0.4973673"
                           y3="2.09847"
                           yFract="0.24863389"
                           z3="4.25718"
                           zFract="0.19159226"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00338"
                           xFract="-0.00040047"
                           y3="2.13492"
                           yFract="0.25295261"
                           z3="8.44897"
                           zFract="0.38024167"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.19282"
                           xFract="0.49677962"
                           y3="6.33002"
                           yFract="0.75000237"
                           z3="4.17744"
                           zFract="0.1880036"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.04262"
                           xFract="-0.00504976"
                           y3="6.34974"
                           yFract="0.75233886"
                           z3="8.45138"
                           zFract="0.38035014"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00924"
                           xFract="0.00109479"
                           y3="2.09544"
                           yFract="0.24827488"
                           z3="4.23303"
                           zFract="0.1905054"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22943"
                           xFract="0.5011173"
                           y3="4.25664"
                           yFract="0.50434123"
                           z3="6.36048"
                           zFract="0.28625023"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10867"
                           xFract="0.24984242"
                           y3="4.22596"
                           yFract="0.50070616"
                           z3="8.51658"
                           zFract="0.38328443"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11411"
                           xFract="0.25048697"
                           y3="-0.01039"
                           yFract="-0.00123104"
                           z3="4.23586"
                           zFract="0.19063276"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.14099"
                           xFract="0.2536718"
                           y3="6.34575"
                           yFract="0.75186611"
                           z3="6.36586"
                           zFract="0.28649235"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31946"
                           xFract="0.74875118"
                           y3="6.33619"
                           yFract="0.75073341"
                           z3="6.39386"
                           zFract="0.28775248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01428"
                           xFract="0.00169194"
                           y3="6.28125"
                           yFract="0.74422393"
                           z3="4.24155"
                           zFract="0.19088884"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0907"
                           xFract="0.24771327"
                           y3="4.22337"
                           yFract="0.50039929"
                           z3="4.26203"
                           zFract="0.19181053"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02278"
                           xFract="0.00269905"
                           y3="4.2676"
                           yFract="0.50563981"
                           z3="6.37915"
                           zFract="0.28709046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23638"
                           xFract="0.50194076"
                           y3="6.33915"
                           yFract="0.75108412"
                           z3="8.65622"
                           zFract="0.38956886"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33257"
                           xFract="0.7503045"
                           y3="4.24751"
                           yFract="0.50325948"
                           z3="8.52648"
                           zFract="0.38372997"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23785"
                           xFract="0.50211493"
                           y3="2.0888"
                           yFract="0.24748815"
                           z3="8.50399"
                           zFract="0.38271782"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12956"
                           xFract="0.25231754"
                           y3="0.00276"
                           yFract="0.00032701"
                           z3="8.47384"
                           zFract="0.38136094"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31387"
                           xFract="0.74808886"
                           y3="4.23405"
                           yFract="0.50166469"
                           z3="4.22482"
                           zFract="0.19013591"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12251"
                           xFract="0.25148223"
                           y3="2.14065"
                           yFract="0.25363152"
                           z3="6.39333"
                           zFract="0.28772862"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33982"
                           xFract="0.75116351"
                           y3="2.11093"
                           yFract="0.25011019"
                           z3="6.38936"
                           zFract="0.28754995"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35297"
                           xFract="0.75272156"
                           y3="-0.03918"
                           yFract="-0.00464218"
                           z3="4.23231"
                           zFract="0.190473"/>
                     <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="0.01731"
                           xFract="0.00205095"
                           y3="1.94469"
                           yFract="0.23041351"
                           z3="6.36425"
                           zFract="0.28641989"/>
                     <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="2.18161"
                           xFract="0.2584846"
                           y3="-0.00429"
                           yFract="-0.00050829"
                           z3="6.33505"
                           zFract="0.28510576"/>
                     <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="0.03217"
                           xFract="0.00381161"
                           y3="-0.00558"
                           yFract="-0.00066114"
                           z3="4.41958"
                           zFract="0.19890099"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03334"
                           xFract="-0.00395024"
                           y3="0.0346"
                           yFract="0.00409953"
                           z3="8.3895"
                           zFract="0.37756526"/>
                     <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="2.09979"
                           xFract="0.24879028"
                           y3="2.08308"
                           yFract="0.24681043"
                           z3="4.18696"
                           zFract="0.18843204"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10243"
                           xFract="0.24910308"
                           y3="2.09931"
                           yFract="0.24873341"
                           z3="8.59297"
                           zFract="0.38672232"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.22589"
                           xFract="0.50069787"
                           y3="2.11192"
                           yFract="0.25022749"
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                           zFract="0.28488254"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74163389"
                           y3="-0.07264"
                           yFract="-0.00860664"
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                           zFract="0.28833753"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00608412"
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                           xFract="0.50420261"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75095972"
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                           yFract="0.24675118"
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                           xFract="0.75255332"
                           y3="2.09538"
                           yFract="0.24826777"
                           z3="8.50288"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00629739"
                           y3="6.50209"
                           yFract="0.77038981"
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                     <atom elementType="O"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.12117"
                           xFract="0.25132346"
                           y3="4.25711"
                           yFract="0.50439692"
                           z3="6.49061"
                           zFract="0.29210666"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
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                           x3="0.01266"
                           xFract="0.0015"
                           y3="4.1788"
                           yFract="0.49511848"
                           z3="4.20686"
                           zFract="0.18932763"/>
                     <atom elementType="O"
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                           xFract="0.00004621"
                           y3="4.21625"
                           yFract="0.49955569"
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                           zFract="0.38571287"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.26613981"
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                           yFract="0.75181991"
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                           xFract="0.251109"
                           y3="6.34574"
                           yFract="0.75186493"
                           z3="8.53871"
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                     <bond atomRefs2="a31 a80" order="S"/>
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                     <bond atomRefs2="a33 a48" order="S"/>
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                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
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                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2280"
                           xFract="0.50094787"
                           y3="-0.03453"
                           yFract="-0.00409123"
                           z3="6.34889"
                           zFract="0.28572862"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02847"
                           xFract="0.00337322"
                           y3="0.0024"
                           yFract="0.00028436"
                           z3="6.39689"
                           zFract="0.28788884"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33521"
                           xFract="0.7506173"
                           y3="-0.01989"
                           yFract="-0.00235664"
                           z3="8.45138"
                           zFract="0.38035014"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19718"
                           xFract="0.49729621"
                           y3="2.09734"
                           yFract="0.2485"
                           z3="4.25828"
                           zFract="0.19164176"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00349"
                           xFract="-0.00041351"
                           y3="2.1353"
                           yFract="0.25299763"
                           z3="8.45244"
                           zFract="0.38039784"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.19161"
                           xFract="0.49663626"
                           y3="6.33051"
                           yFract="0.75006043"
                           z3="4.17751"
                           zFract="0.18800675"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.04255"
                           xFract="-0.00504147"
                           y3="6.35062"
                           yFract="0.75244313"
                           z3="8.45891"
                           zFract="0.38068902"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01071"
                           xFract="0.00126896"
                           y3="2.0951"
                           yFract="0.2482346"
                           z3="4.23389"
                           zFract="0.1905441"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22965"
                           xFract="0.50114336"
                           y3="4.25794"
                           yFract="0.50449526"
                           z3="6.36305"
                           zFract="0.28636589"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10911"
                           xFract="0.24989455"
                           y3="4.2257"
                           yFract="0.50067536"
                           z3="8.52053"
                           zFract="0.3834622"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11433"
                           xFract="0.25051303"
                           y3="-0.01077"
                           yFract="-0.00127607"
                           z3="4.23871"
                           zFract="0.19076103"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.14114"
                           xFract="0.25368957"
                           y3="6.34632"
                           yFract="0.75193365"
                           z3="6.36998"
                           zFract="0.28667777"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31959"
                           xFract="0.74876659"
                           y3="6.33655"
                           yFract="0.75077607"
                           z3="6.39562"
                           zFract="0.28783168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01538"
                           xFract="0.00182227"
                           y3="6.28133"
                           yFract="0.74423341"
                           z3="4.24363"
                           zFract="0.19098245"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09032"
                           xFract="0.24766825"
                           y3="4.22283"
                           yFract="0.50033531"
                           z3="4.26387"
                           zFract="0.19189334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02408"
                           xFract="0.00285308"
                           y3="4.26691"
                           yFract="0.50555806"
                           z3="6.3823"
                           zFract="0.28723222"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23755"
                           xFract="0.50207938"
                           y3="6.34107"
                           yFract="0.75131161"
                           z3="8.66146"
                           zFract="0.38980468"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33323"
                           xFract="0.7503827"
                           y3="4.24879"
                           yFract="0.50341114"
                           z3="8.53126"
                           zFract="0.38394509"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23895"
                           xFract="0.50224526"
                           y3="2.0893"
                           yFract="0.24754739"
                           z3="8.50805"
                           zFract="0.38290054"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1294"
                           xFract="0.25229858"
                           y3="0.00321"
                           yFract="0.00038033"
                           z3="8.47815"
                           zFract="0.38155491"/>
                     <atom elementType="Zn"
                           id="a37"
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                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
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                     <bond atomRefs2="a27 a79" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
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                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
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                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23149"
                           xFract="0.50136137"
                           y3="-0.03328"
                           yFract="-0.00394313"
                           z3="6.35239"
                           zFract="0.28588614"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02659"
                           xFract="0.00315047"
                           y3="-0.00491"
                           yFract="-0.00058175"
                           z3="6.40541"
                           zFract="0.28827228"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33568"
                           xFract="0.75067299"
                           y3="-0.02118"
                           yFract="-0.00250948"
                           z3="8.46085"
                           zFract="0.38077633"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19852"
                           xFract="0.49745498"
                           y3="2.09916"
                           yFract="0.24871564"
                           z3="4.26206"
                           zFract="0.19181188"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00263"
                           xFract="-0.00031161"
                           y3="2.13839"
                           yFract="0.25336374"
                           z3="8.45709"
                           zFract="0.38060711"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.19239"
                           xFract="0.49672867"
                           y3="6.33039"
                           yFract="0.75004621"
                           z3="4.17882"
                           zFract="0.18806571"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="-0.04276"
                           xFract="-0.00506635"
                           y3="6.34905"
                           yFract="0.75225711"
                           z3="8.47245"
                           zFract="0.38129838"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01073"
                           xFract="0.00127133"
                           y3="2.09378"
                           yFract="0.2480782"
                           z3="4.23504"
                           zFract="0.19059586"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23028"
                           xFract="0.50121801"
                           y3="4.25895"
                           yFract="0.50461493"
                           z3="6.36451"
                           zFract="0.28643159"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10981"
                           xFract="0.24997749"
                           y3="4.22251"
                           yFract="0.50029739"
                           z3="8.53087"
                           zFract="0.38392754"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11441"
                           xFract="0.25052251"
                           y3="-0.01326"
                           yFract="-0.00157109"
                           z3="4.24272"
                           zFract="0.19094149"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.13657"
                           xFract="0.2531481"
                           y3="6.34434"
                           yFract="0.75169905"
                           z3="6.3821"
                           zFract="0.28722322"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32217"
                           xFract="0.74907227"
                           y3="6.33367"
                           yFract="0.75043483"
                           z3="6.40115"
                           zFract="0.28808056"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01812"
                           xFract="0.00214692"
                           y3="6.28212"
                           yFract="0.74432701"
                           z3="4.24837"
                           zFract="0.19119577"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09073"
                           xFract="0.24771682"
                           y3="4.22361"
                           yFract="0.50042773"
                           z3="4.26851"
                           zFract="0.19210216"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0272"
                           xFract="0.00322275"
                           y3="4.26605"
                           yFract="0.50545616"
                           z3="6.38763"
                           zFract="0.2874721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23996"
                           xFract="0.50236493"
                           y3="6.34144"
                           yFract="0.75135545"
                           z3="8.67419"
                           zFract="0.39037759"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.33602"
                           xFract="0.75071327"
                           y3="4.25186"
                           yFract="0.50377488"
                           z3="8.5394"
                           zFract="0.38431143"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24017"
                           xFract="0.50238981"
                           y3="2.09298"
                           yFract="0.24798341"
                           z3="8.51631"
                           zFract="0.38327228"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13047"
                           xFract="0.25242536"
                           y3="0.00129"
                           yFract="0.00015284"
                           z3="8.48517"
                           zFract="0.38187084"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31659"
                           xFract="0.74841114"
                           y3="4.23203"
                           yFract="0.50142536"
                           z3="4.22987"
                           zFract="0.19036319"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12358"
                           xFract="0.251609"
                           y3="2.14092"
                           yFract="0.25366351"
                           z3="6.3998"
                           zFract="0.2880198"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3406"
                           xFract="0.75125592"
                           y3="2.11232"
                           yFract="0.25027488"
                           z3="6.39589"
                           zFract="0.28784383"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.35109"
                           xFract="0.75249882"
                           y3="-0.03833"
                           yFract="-0.00454147"
                           z3="4.23807"
                           zFract="0.19073222"/>
                     <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="0.01636"
                           xFract="0.00193839"
                           y3="1.95275"
                           yFract="0.23136848"
                           z3="6.37085"
                           zFract="0.28671692"/>
                     <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="2.17386"
                           xFract="0.25756635"
                           y3="-0.00421"
                           yFract="-0.00049882"
                           z3="6.34356"
                           zFract="0.28548875"/>
                     <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="0.03179"
                           xFract="0.00376659"
                           y3="-0.00723"
                           yFract="-0.00085664"
                           z3="4.42687"
                           zFract="0.19922907"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03344"
                           xFract="-0.00396209"
                           y3="0.04028"
                           yFract="0.00477251"
                           z3="8.40141"
                           zFract="0.37810126"/>
                     <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="2.10562"
                           xFract="0.24948104"
                           y3="2.08525"
                           yFract="0.24706754"
                           z3="4.18714"
                           zFract="0.18844014"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10519"
                           xFract="0.24943009"
                           y3="2.09732"
                           yFract="0.24849763"
                           z3="8.59892"
                           zFract="0.3869901"/>
                     <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="4.22739"
                           xFract="0.50087559"
                           y3="2.10462"
                           yFract="0.24936256"
                           z3="6.33931"
                           zFract="0.28529748"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.27031"
                           xFract="0.74292773"
                           y3="-0.07369"
                           yFract="-0.00873104"
                           z3="6.41837"
                           zFract="0.28885554"/>
                     <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"
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a55" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a64" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">-0.001 -0.003 -0.006 0.005 -0.001 0.007 0.001 0.009 0.002 -0.004 0.001 0.001 -0.001 -0.001 0.005 0.003 0.002 -0.000 0.000 0.000 -0.003 -0.003 0.000 -0.002 0.005 -0.003 -0.002 -0.004 0.015 0.003 0.006 0.003 0.004 -0.002 0.008 0.006 -0.001 -0.000 -0.003 0.000 0.006 0.005 0.003 -0.000 0.004 -0.001 0.007 0.010 0.011 0.004 0.013 0.009 0.004 0.008 0.002 0.004 0.006 0.002 0.005 0.008 0.006 0.001 0.003 0.002 0.004 0.007 0.005 0.007 0.003 -0.002 0.001 0.006 0.002 0.004 0.003 0.002 -0.001 0.002 0.000 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.005 -0.007 0.003 0.011 -0.002 0.007 0.007 0.007 0.007 0.004 0.000 0.003 -0.002 0.001 0.004 0.005 0.003 0.001 0.002 0.002 -0.004 -0.002 0.002 -0.000 0.005 -0.001 -0.003 -0.003 0.009 0.002 0.006 0.006 0.004 -0.001 0.005 0.006 0.002 0.001 0.002 0.002 0.093 0.099 0.027 -0.012 0.050 0.040 0.069 0.122 0.154 0.032 0.158 0.109 0.081 0.159 -0.002 0.041 0.060 0.012 0.076 0.079 0.197 0.048 0.100 0.043 0.008 0.124 0.089 0.078 0.093 -0.042 0.024 0.102 0.060 0.089 -0.028 0.049 -0.034 0.013 0.127 0.019</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.172 1.370 -0.741 1.463 1.365 1.393 1.173 1.346 1.213 -0.666 -0.001 0.001 -0.001 0.001 0.001 0.002 0.001 0.000 0.001 0.001 0.480 0.518 0.015 0.295 -0.393 0.533 0.444 0.363 -0.325 -0.437 0.005 0.015 0.002 0.002 -0.004 0.006 0.013 0.004 0.012 0.008 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.166 1.360 -0.744 1.479 1.362 1.407 1.181 1.363 1.222 -0.667 0.001 0.005 -0.004 0.001 0.010 0.009 0.006 0.001 0.003 0.003 0.473 0.513 0.017 0.293 -0.382 0.530 0.439 0.356 -0.301 -0.433 0.018 0.024 0.010 -0.001 0.009 0.018 0.014 0.005 0.011 0.010 0.099 0.104 0.030 -0.013 0.054 0.039 0.076 0.132 0.165 0.036 0.171 0.117 0.085 0.167 0.000 0.045 0.066 0.013 0.080 0.087 0.203 0.048 0.104 0.045 0.012 0.131 0.095 0.086 0.096 -0.044 0.024 0.107 0.062 0.093 -0.026 0.051 -0.036 0.015 0.128 0.021</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.213</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.694</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.650</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.558</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.63667053</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.62859582</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.63263318</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4692</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1848086E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.23236"
                        xFract="0.50146445"
                        y3="-0.03222"
                        yFract="-0.00381754"
                        z3="6.35469"
                        zFract="0.28598965"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0256"
                        xFract="0.00303318"
                        y3="-0.0010"
                        yFract="-0.00011848"
                        z3="6.4071"
                        zFract="0.28834833"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.33506"
                        xFract="0.75059953"
                        y3="-0.02204"
                        yFract="-0.00261137"
                        z3="8.46622"
                        zFract="0.381018"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.19908"
                        xFract="0.49752133"
                        y3="2.1001"
                        yFract="0.24882701"
                        z3="4.26382"
                        zFract="0.19189109"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="-0.00228"
                        xFract="-0.00027014"
                        y3="2.13852"
                        yFract="0.25337915"
                        z3="8.45829"
                        zFract="0.38066112"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.19688"
                        xFract="0.49726066"
                        y3="6.33059"
                        yFract="0.75006991"
                        z3="4.18384"
                        zFract="0.18829163"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="-0.04359"
                        xFract="-0.00516469"
                        y3="6.34781"
                        yFract="0.75211019"
                        z3="8.4789"
                        zFract="0.38158866"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.01016"
                        xFract="0.00120379"
                        y3="2.09326"
                        yFract="0.24801659"
                        z3="4.23687"
                        zFract="0.19067822"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.23116"
                        xFract="0.50132227"
                        y3="4.25885"
                        yFract="0.50460308"
                        z3="6.36556"
                        zFract="0.28647885"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.11066"
                        xFract="0.2500782"
                        y3="4.22071"
                        yFract="0.50008412"
                        z3="8.53399"
                        zFract="0.38406796"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.11432"
                        xFract="0.25051185"
                        y3="-0.01426"
                        yFract="-0.00168957"
                        z3="4.24375"
                        zFract="0.19098785"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.13619"
                        xFract="0.25310308"
                        y3="6.34366"
                        yFract="0.75161848"
                        z3="6.38679"
                        zFract="0.28743429"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.32286"
                        xFract="0.74915403"
                        y3="6.33335"
                        yFract="0.75039692"
                        z3="6.4045"
                        zFract="0.28823132"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.01894"
                        xFract="0.00224408"
                        y3="6.28295"
                        yFract="0.74442536"
                        z3="4.24978"
                        zFract="0.19125923"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.09154"
                        xFract="0.2478128"
                        y3="4.22425"
                        yFract="0.50050355"
                        z3="4.26984"
                        zFract="0.19216202"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.02799"
                        xFract="0.00331635"
                        y3="4.26517"
                        yFract="0.5053519"
                        z3="6.38991"
                        zFract="0.28757471"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.24222"
                        xFract="0.5026327"
                        y3="6.34074"
                        yFract="0.75127251"
                        z3="8.68035"
                        zFract="0.39065482"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="6.3372"
                        xFract="0.75085308"
                        y3="4.25347"
                        yFract="0.50396564"
                        z3="8.54228"
                        zFract="0.38444104"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.24104"
                        xFract="0.50249289"
                        y3="2.09402"
                        yFract="0.24810664"
                        z3="8.51931"
                        zFract="0.38340729"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.13219"
                        xFract="0.25262915"
                        y3="0.00121"
                        yFract="0.00014336"
                        z3="8.48691"
                        zFract="0.38194914"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.31773"
                        xFract="0.74854621"
                        y3="4.23375"
                        yFract="0.50162915"
                        z3="4.23095"
                        zFract="0.19041179"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.12359"
                        xFract="0.25161019"
                        y3="2.13975"
                        yFract="0.25352488"
                        z3="6.40174"
                        zFract="0.28810711"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="6.34064"
                        xFract="0.75126066"
                        y3="2.11295"
                        yFract="0.25034953"
                        z3="6.39828"
                        zFract="0.2879514"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.34945"
                        xFract="0.7523045"
                        y3="-0.0372"
                        yFract="-0.00440758"
                        z3="4.24035"
                        zFract="0.19083483"/>
                  <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="0.01791"
                        xFract="0.00212204"
                        y3="1.95625"
                        yFract="0.23178318"
                        z3="6.37274"
                        zFract="0.28680198"/>
                  <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="2.17405"
                        xFract="0.25758886"
                        y3="-0.00445"
                        yFract="-0.00052725"
                        z3="6.34366"
                        zFract="0.28549325"/>
                  <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="0.03103"
                        xFract="0.00367654"
                        y3="-0.00915"
                        yFract="-0.00108412"
                        z3="4.4295"
                        zFract="0.19934743"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.03248"
                        xFract="-0.00384834"
                        y3="0.04178"
                        yFract="0.00495024"
                        z3="8.40618"
                        zFract="0.37831593"/>
                  <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="2.10512"
                        xFract="0.2494218"
                        y3="2.08472"
                        yFract="0.24700474"
                        z3="4.18668"
                        zFract="0.18841944"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.10628"
                        xFract="0.24955924"
                        y3="2.09603"
                        yFract="0.24834479"
                        z3="8.60116"
                        zFract="0.38709091"/>
                  <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="4.22608"
                        xFract="0.50072038"
                        y3="2.10525"
                        yFract="0.2494372"
                        z3="6.34009"
                        zFract="0.28533258"/>
                  <atom elementType="O"
                        id="a53"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.27302"
                        xFract="0.74324882"
                        y3="-0.0712"
                        yFract="-0.00843602"
                        z3="6.42246"
                        zFract="0.2890396"/>
                  <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="4.19325"
                        xFract="0.49683057"
                        y3="0.04022"
                        yFract="0.0047654"
                        z3="4.21572"
                        zFract="0.18972637"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.25667"
                        xFract="0.50434479"
                        y3="-0.01979"
                        yFract="-0.00234479"
                        z3="8.47348"
                        zFract="0.38134473"/>
                  <atom elementType="O"
                        id="a58"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a59"
                        x3="6.33548"
                        xFract="0.75064929"
                        y3="2.08362"
                        yFract="0.24687441"
                        z3="4.28209"
                        zFract="0.19271332"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.35418"
                        xFract="0.75286493"
                        y3="2.09509"
                        yFract="0.24823341"
                        z3="8.50995"
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      </module>
   </module>
</module>
