<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
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                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a78" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
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                  <bond atomRefs2="a38 a73" order="S"/>
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                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a80" order="S"/>
                  <bond atomRefs2="a39 a74" order="S"/>
                  <bond atomRefs2="a39 a72" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
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                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           z3="0.0000"
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                           z3="6.32959"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
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                           z3="8.4396"
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                           id="a14"
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                           xFract="0.5000"
                           y3="2.1100"
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                           z3="4.2198"
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                           y3="0.0000"
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                           id="a21"
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                           id="a23"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
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                           id="a26"
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                           id="a27"
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                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.21025"
                           xFract="0.49884479"
                           y3="6.32883"
                           yFract="0.74986137"
                           z3="8.43023"
                           zFract="0.37939829"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01074"
                           xFract="0.00127251"
                           y3="2.10726"
                           yFract="0.24967536"
                           z3="8.42429"
                           zFract="0.37913096"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33619"
                           xFract="0.75073341"
                           y3="4.2257"
                           yFract="0.50067536"
                           z3="4.21235"
                           zFract="0.18957471"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20611"
                           xFract="0.49835427"
                           y3="2.11143"
                           yFract="0.25016943"
                           z3="8.42171"
                           zFract="0.37901485"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10931"
                           xFract="0.24991825"
                           y3="0.00712"
                           yFract="0.0008436"
                           z3="8.42856"
                           zFract="0.37932313"/>
                     <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="2.11416"
                           xFract="0.25049289"
                           y3="4.21305"
                           yFract="0.49917654"
                           z3="8.42725"
                           zFract="0.37926418"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10784"
                           xFract="0.24974408"
                           y3="6.33298"
                           yFract="0.75035308"
                           z3="6.33888"
                           zFract="0.28527813"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32382"
                           xFract="0.74926777"
                           y3="4.2122"
                           yFract="0.49907583"
                           z3="8.43351"
                           zFract="0.3795459"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21201"
                           xFract="0.49905332"
                           y3="2.11063"
                           yFract="0.25007464"
                           z3="4.22478"
                           zFract="0.19013411"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.01472"
                           xFract="0.00174408"
                           y3="6.33264"
                           yFract="0.7503128"
                           z3="8.42198"
                           zFract="0.379027"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.32515"
                           xFract="0.74942536"
                           y3="0.00791"
                           yFract="0.0009372"
                           z3="8.42213"
                           zFract="0.37903375"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21259"
                           xFract="0.49912204"
                           y3="4.22437"
                           yFract="0.50051777"
                           z3="6.33287"
                           zFract="0.28500765"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00742"
                           xFract="0.00087915"
                           y3="4.21449"
                           yFract="0.49934716"
                           z3="6.32412"
                           zFract="0.28461386"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21713"
                           xFract="0.49965995"
                           y3="6.33068"
                           yFract="0.75008057"
                           z3="4.21975"
                           zFract="0.18990774"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10676"
                           xFract="0.24961611"
                           y3="-0.00062"
                           yFract="-0.00007346"
                           z3="4.22251"
                           zFract="0.19003195"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00177"
                           xFract="0.00020972"
                           y3="6.32995"
                           yFract="0.74999408"
                           z3="4.21909"
                           zFract="0.18987804"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00334"
                           xFract="0.00039573"
                           y3="0.00143"
                           yFract="0.00016943"
                           z3="6.33929"
                           zFract="0.28529658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10715"
                           xFract="0.24966232"
                           y3="2.10879"
                           yFract="0.24985664"
                           z3="6.35103"
                           zFract="0.28582493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00649"
                           xFract="0.00076896"
                           y3="2.1112"
                           yFract="0.25014218"
                           z3="4.21663"
                           zFract="0.18976733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10556"
                           xFract="0.24947393"
                           y3="4.22081"
                           yFract="0.50009597"
                           z3="4.21891"
                           zFract="0.18986994"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.33543"
                           xFract="0.75064336"
                           y3="-0.00629"
                           yFract="-0.00074526"
                           z3="4.21937"
                           zFract="0.18989064"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33538"
                           xFract="0.75063744"
                           y3="2.10881"
                           yFract="0.249859"
                           z3="6.33833"
                           zFract="0.28525338"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33232"
                           xFract="0.75027488"
                           y3="6.33185"
                           yFract="0.75021919"
                           z3="6.33108"
                           zFract="0.28492709"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21552"
                           xFract="0.49946919"
                           y3="-0.00069"
                           yFract="-0.00008175"
                           z3="6.33499"
                           zFract="0.28510306"/>
                     <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="-0.00055"
                           xFract="-0.00006517"
                           y3="2.12716"
                           yFract="0.25203318"
                           z3="6.33107"
                           zFract="0.28492664"/>
                     <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="2.1066"
                           xFract="0.24959716"
                           y3="-0.02606"
                           yFract="-0.00308768"
                           z3="6.33965"
                           zFract="0.28531278"/>
                     <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="-0.00231"
                           xFract="-0.0002737"
                           y3="0.00244"
                           yFract="0.0002891"
                           z3="4.22261"
                           zFract="0.19003645"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00327"
                           xFract="0.00038744"
                           y3="0.00434"
                           yFract="0.00051422"
                           z3="8.45751"
                           zFract="0.38062601"/>
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                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25186374"
                           y3="2.11635"
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                           zFract="0.18973672"/>
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                           zFract="0.28476283"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
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                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
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                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.19266"
                           xFract="0.49676066"
                           y3="6.32672"
                           yFract="0.74961137"
                           z3="8.41334"
                           zFract="0.37863816"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0301"
                           xFract="0.00356635"
                           y3="2.10232"
                           yFract="0.24909005"
                           z3="8.39668"
                           zFract="0.37788839"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.34735"
                           xFract="0.75205569"
                           y3="4.23596"
                           yFract="0.501891"
                           z3="4.19892"
                           zFract="0.1889703"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18109"
                           xFract="0.49538981"
                           y3="2.11401"
                           yFract="0.25047512"
                           z3="8.38947"
                           zFract="0.37756391"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10806"
                           xFract="0.24977014"
                           y3="0.01996"
                           yFract="0.00236493"
                           z3="8.40866"
                           zFract="0.37842754"/>
                     <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="2.12167"
                           xFract="0.2513827"
                           y3="4.20053"
                           yFract="0.49769313"
                           z3="8.40499"
                           zFract="0.37826238"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10394"
                           xFract="0.24928199"
                           y3="6.33835"
                           yFract="0.75098934"
                           z3="6.35563"
                           zFract="0.28603195"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31269"
                           xFract="0.74794905"
                           y3="4.19815"
                           yFract="0.49741114"
                           z3="8.42253"
                           zFract="0.37905176"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19762"
                           xFract="0.49734834"
                           y3="2.11175"
                           yFract="0.25020735"
                           z3="4.23377"
                           zFract="0.1905387"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.04126"
                           xFract="0.00488863"
                           y3="6.33739"
                           yFract="0.75087559"
                           z3="8.39021"
                           zFract="0.37759721"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31641"
                           xFract="0.74838981"
                           y3="0.02216"
                           yFract="0.00262559"
                           z3="8.39063"
                           zFract="0.37761611"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19924"
                           xFract="0.49754028"
                           y3="4.23224"
                           yFract="0.50145024"
                           z3="6.33878"
                           zFract="0.28527363"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02081"
                           xFract="0.00246564"
                           y3="4.20455"
                           yFract="0.49816943"
                           z3="6.31427"
                           zFract="0.28417057"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.21196"
                           xFract="0.49904739"
                           y3="6.33191"
                           yFract="0.7502263"
                           z3="4.21967"
                           zFract="0.18990414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10093"
                           xFract="0.24892536"
                           y3="-0.00173"
                           yFract="-0.00020498"
                           z3="4.2274"
                           zFract="0.19025203"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00495"
                           xFract="0.00058649"
                           y3="6.32985"
                           yFract="0.74998223"
                           z3="4.21781"
                           zFract="0.18982043"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00936"
                           xFract="0.001109"
                           y3="0.0040"
                           yFract="0.00047393"
                           z3="6.35677"
                           zFract="0.28608326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1020"
                           xFract="0.24905213"
                           y3="2.10661"
                           yFract="0.24959834"
                           z3="6.38968"
                           zFract="0.28756436"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0182"
                           xFract="0.0021564"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="4.21093"
                           zFract="0.1895108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.09757"
                           xFract="0.24852725"
                           y3="4.22228"
                           yFract="0.50027014"
                           z3="4.2173"
                           zFract="0.18979748"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.34521"
                           xFract="0.75180213"
                           y3="-0.01762"
                           yFract="-0.00208768"
                           z3="4.21861"
                           zFract="0.18985644"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34506"
                           xFract="0.75178436"
                           y3="2.10668"
                           yFract="0.24960664"
                           z3="6.35408"
                           zFract="0.2859622"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33651"
                           xFract="0.75077133"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="6.33375"
                           zFract="0.28504725"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20745"
                           xFract="0.49851303"
                           y3="-0.00193"
                           yFract="-0.00022867"
                           z3="6.34472"
                           zFract="0.28554095"/>
                     <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="-0.00155"
                           xFract="-0.00018365"
                           y3="2.15809"
                           yFract="0.25569787"
                           z3="6.33374"
                           zFract="0.2850468"/>
                     <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="2.10048"
                           xFract="0.24887204"
                           y3="-0.07302"
                           yFract="-0.00865166"
                           z3="6.35778"
                           zFract="0.28612871"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
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                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
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                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2013"
                           xFract="0.49778436"
                           y3="6.32682"
                           yFract="0.74962322"
                           z3="8.42198"
                           zFract="0.379027"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.02514"
                           xFract="0.00297867"
                           y3="2.10758"
                           yFract="0.24971327"
                           z3="8.40341"
                           zFract="0.37819127"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33418"
                           xFract="0.75049526"
                           y3="4.21841"
                           yFract="0.49981161"
                           z3="4.21316"
                           zFract="0.18961116"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18353"
                           xFract="0.49567891"
                           y3="2.11333"
                           yFract="0.25039455"
                           z3="8.38917"
                           zFract="0.37755041"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10672"
                           xFract="0.24961137"
                           y3="0.02053"
                           yFract="0.00243246"
                           z3="8.42016"
                           zFract="0.37894509"/>
                     <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="2.11492"
                           xFract="0.25058294"
                           y3="4.20084"
                           yFract="0.49772986"
                           z3="8.41101"
                           zFract="0.3785333"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10281"
                           xFract="0.2491481"
                           y3="6.32834"
                           yFract="0.74980332"
                           z3="6.35236"
                           zFract="0.28588479"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31854"
                           xFract="0.74864218"
                           y3="4.20289"
                           yFract="0.49797275"
                           z3="8.42948"
                           zFract="0.37936454"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20071"
                           xFract="0.49771445"
                           y3="2.11553"
                           yFract="0.25065521"
                           z3="4.23611"
                           zFract="0.19064401"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.03742"
                           xFract="0.00443365"
                           y3="6.33387"
                           yFract="0.75045853"
                           z3="8.39583"
                           zFract="0.37785014"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31758"
                           xFract="0.74852844"
                           y3="0.01835"
                           yFract="0.00217417"
                           z3="8.41187"
                           zFract="0.37857201"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20509"
                           xFract="0.49823341"
                           y3="4.22821"
                           yFract="0.50097275"
                           z3="6.33395"
                           zFract="0.28505626"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01497"
                           xFract="0.0017737"
                           y3="4.20728"
                           yFract="0.49849289"
                           z3="6.3243"
                           zFract="0.28462196"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.20589"
                           xFract="0.4983282"
                           y3="6.32833"
                           yFract="0.74980213"
                           z3="4.2238"
                           zFract="0.19009001"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10546"
                           xFract="0.24946209"
                           y3="0.00093"
                           yFract="0.00011019"
                           z3="4.22907"
                           zFract="0.19032718"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00844"
                           xFract="0.0010"
                           y3="6.32715"
                           yFract="0.74966232"
                           z3="4.22275"
                           zFract="0.19004275"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01134"
                           xFract="0.0013436"
                           y3="0.00568"
                           yFract="0.00067299"
                           z3="6.3616"
                           zFract="0.28630063"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10276"
                           xFract="0.24914218"
                           y3="2.1062"
                           yFract="0.24954976"
                           z3="6.38684"
                           zFract="0.28743654"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01619"
                           xFract="0.00191825"
                           y3="2.11435"
                           yFract="0.2505154"
                           z3="4.21355"
                           zFract="0.18962871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10308"
                           xFract="0.24918009"
                           y3="4.21923"
                           yFract="0.49990877"
                           z3="4.22029"
                           zFract="0.18993204"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.34184"
                           xFract="0.75140284"
                           y3="-0.01174"
                           yFract="-0.001391"
                           z3="4.2183"
                           zFract="0.18984248"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34333"
                           xFract="0.75157938"
                           y3="2.11716"
                           yFract="0.25084834"
                           z3="6.35253"
                           zFract="0.28589244"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34047"
                           xFract="0.75124052"
                           y3="6.32502"
                           yFract="0.74940995"
                           z3="6.3493"
                           zFract="0.28574707"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20525"
                           xFract="0.49825237"
                           y3="0.00174"
                           yFract="0.00020616"
                           z3="6.33803"
                           zFract="0.28523987"/>
                     <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="0.00351"
                           xFract="0.00041588"
                           y3="2.16184"
                           yFract="0.25614218"
                           z3="6.32905"
                           zFract="0.28483573"/>
                     <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="2.1067"
                           xFract="0.249609"
                           y3="-0.09236"
                           yFract="-0.01094313"
                           z3="6.35559"
                           zFract="0.28603015"/>
                     <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="-0.0135"
                           xFract="-0.00159953"
                           y3="0.01166"
                           yFract="0.00138152"
                           z3="4.23549"
                           zFract="0.19061611"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01484"
                           xFract="0.00175829"
                           y3="0.01816"
                           yFract="0.00215166"
                           z3="8.4839"
                           zFract="0.38181368"/>
                     <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"
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                           x3="2.14595"
                           xFract="0.25425948"
                           y3="2.13766"
                           yFract="0.25327725"
                           z3="4.21622"
                           zFract="0.18974887"/>
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                           xFract="0.25119076"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="8.48671"
                           zFract="0.38194014"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50031754"
                           y3="2.15107"
                           yFract="0.25486611"
                           z3="6.33346"
                           zFract="0.2850342"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74954384"
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                           yFract="-0.00155569"
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                           zFract="0.28590594"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50263981"
                           y3="0.0687"
                           yFract="0.00813981"
                           z3="4.19221"
                           zFract="0.18866832"/>
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                           xFract="0.49795616"
                           y3="0.0093"
                           yFract="0.0011019"
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                           zFract="0.38158776"/>
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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="0.74446801"
                           y3="2.1717"
                           yFract="0.25731043"
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                           zFract="0.19019397"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31974"
                           xFract="0.74878436"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="8.50674"
                           zFract="0.38284158"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                           y3="0.0000"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.20669"
                           xFract="0.49842299"
                           y3="6.32854"
                           yFract="0.74982701"
                           z3="8.43286"
                           zFract="0.37951665"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.02224"
                           xFract="0.00263507"
                           y3="2.11473"
                           yFract="0.25056043"
                           z3="8.41155"
                           zFract="0.37855761"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32302"
                           xFract="0.74917299"
                           y3="4.20542"
                           yFract="0.49827251"
                           z3="4.23224"
                           zFract="0.19046985"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.17968"
                           xFract="0.49522275"
                           y3="2.11241"
                           yFract="0.25028555"
                           z3="8.38931"
                           zFract="0.37755671"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="0.02703"
                           yFract="0.00320261"
                           z3="8.44235"
                           zFract="0.37994374"/>
                     <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="2.10899"
                           xFract="0.24988033"
                           y3="4.19641"
                           yFract="0.49720498"
                           z3="8.41745"
                           zFract="0.37882313"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10967"
                           xFract="0.2499609"
                           y3="6.31233"
                           yFract="0.7479064"
                           z3="6.35752"
                           zFract="0.28611701"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32079"
                           xFract="0.74890877"
                           y3="4.20122"
                           yFract="0.49777488"
                           z3="8.45083"
                           zFract="0.38032538"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19876"
                           xFract="0.49748341"
                           y3="2.12158"
                           yFract="0.25137204"
                           z3="4.24325"
                           zFract="0.19096535"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.05153"
                           xFract="0.00610545"
                           y3="6.33127"
                           yFract="0.75015047"
                           z3="8.39532"
                           zFract="0.37782718"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31069"
                           xFract="0.74771209"
                           y3="0.02241"
                           yFract="0.00265521"
                           z3="8.44276"
                           zFract="0.3799622"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20686"
                           xFract="0.49844313"
                           y3="4.23269"
                           yFract="0.50150355"
                           z3="6.33345"
                           zFract="0.28503375"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01289"
                           xFract="0.00152725"
                           y3="4.20752"
                           yFract="0.49852133"
                           z3="6.33071"
                           zFract="0.28491044"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.19381"
                           xFract="0.49689692"
                           y3="6.32585"
                           yFract="0.74950829"
                           z3="4.23595"
                           zFract="0.19063681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11211"
                           xFract="0.25025"
                           y3="0.00658"
                           yFract="0.00077962"
                           z3="4.23893"
                           zFract="0.19077093"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01131"
                           xFract="0.00134005"
                           y3="6.31992"
                           yFract="0.74880569"
                           z3="4.23164"
                           zFract="0.19044284"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01308"
                           xFract="0.00154976"
                           y3="0.0170"
                           yFract="0.00201422"
                           z3="6.38153"
                           zFract="0.28719757"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0968"
                           xFract="0.24843602"
                           y3="2.10089"
                           yFract="0.24892062"
                           z3="6.40462"
                           zFract="0.28823672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01873"
                           xFract="0.00221919"
                           y3="2.11749"
                           yFract="0.25088744"
                           z3="4.21773"
                           zFract="0.18981683"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10811"
                           xFract="0.24977607"
                           y3="4.21678"
                           yFract="0.49961848"
                           z3="4.22376"
                           zFract="0.19008821"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.33963"
                           xFract="0.751141"
                           y3="-0.01159"
                           yFract="-0.00137322"
                           z3="4.22344"
                           zFract="0.19007381"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34938"
                           xFract="0.75229621"
                           y3="2.12699"
                           yFract="0.25201303"
                           z3="6.36364"
                           zFract="0.28639244"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.34939"
                           xFract="0.75229739"
                           y3="6.31949"
                           yFract="0.74875474"
                           z3="6.37955"
                           zFract="0.28710846"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20205"
                           xFract="0.49787322"
                           y3="0.00635"
                           yFract="0.00075237"
                           z3="6.3291"
                           zFract="0.28483798"/>
                     <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="0.01678"
                           xFract="0.00198815"
                           y3="2.18759"
                           yFract="0.25919313"
                           z3="6.32031"
                           zFract="0.28444239"/>
                     <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="2.11058"
                           xFract="0.25006872"
                           y3="-0.18425"
                           yFract="-0.02183057"
                           z3="6.35478"
                           zFract="0.2859937"/>
                     <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="-0.03331"
                           xFract="-0.00394668"
                           y3="0.02679"
                           yFract="0.00317417"
                           z3="4.26358"
                           zFract="0.19188029"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02521"
                           xFract="0.00298697"
                           y3="0.03078"
                           yFract="0.00364692"
                           z3="8.48028"
                           zFract="0.38165077"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25427844"
                           y3="2.17619"
                           yFract="0.25784242"
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                           zFract="0.19064086"/>
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                           yFract="0.738859"
                           z3="4.28441"
                           zFract="0.19281773"/>
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                           xFract="0.75205095"
                           y3="6.33773"
                           yFract="0.75091588"
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                           zFract="0.38293069"/>
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
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                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a68" 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.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>
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                           x3="4.20661"
                           xFract="0.49841351"
                           y3="6.33066"
                           yFract="0.7500782"
                           z3="8.43747"
                           zFract="0.37972412"/>
                     <atom elementType="Ni"
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                           x3="0.01943"
                           xFract="0.00230213"
                           y3="2.11626"
                           yFract="0.25074171"
                           z3="8.4196"
                           zFract="0.37891989"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32562"
                           xFract="0.74948104"
                           y3="4.21209"
                           yFract="0.4990628"
                           z3="4.23619"
                           zFract="0.19064761"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18139"
                           xFract="0.49542536"
                           y3="2.11158"
                           yFract="0.2501872"
                           z3="8.40038"
                           zFract="0.37805491"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1115"
                           xFract="0.25017773"
                           y3="0.02796"
                           yFract="0.0033128"
                           z3="8.45462"
                           zFract="0.38049595"/>
                     <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="2.10955"
                           xFract="0.24994668"
                           y3="4.19615"
                           yFract="0.49717417"
                           z3="8.42308"
                           zFract="0.37907651"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11853"
                           xFract="0.25101066"
                           y3="6.30855"
                           yFract="0.74745853"
                           z3="6.36072"
                           zFract="0.28626103"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31921"
                           xFract="0.74872156"
                           y3="4.19845"
                           yFract="0.49744668"
                           z3="8.46504"
                           zFract="0.3809649"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.19788"
                           xFract="0.49737915"
                           y3="2.12197"
                           yFract="0.25141825"
                           z3="4.24383"
                           zFract="0.19099145"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06029"
                           xFract="0.00714336"
                           y3="6.33174"
                           yFract="0.75020616"
                           z3="8.39831"
                           zFract="0.37796175"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30591"
                           xFract="0.74714573"
                           y3="0.02611"
                           yFract="0.0030936"
                           z3="8.45459"
                           zFract="0.3804946"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2056"
                           xFract="0.49829384"
                           y3="4.23912"
                           yFract="0.5022654"
                           z3="6.33704"
                           zFract="0.28519532"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01387"
                           xFract="0.00164336"
                           y3="4.20762"
                           yFract="0.49853318"
                           z3="6.32729"
                           zFract="0.28475653"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.19215"
                           xFract="0.49670024"
                           y3="6.32764"
                           yFract="0.74972038"
                           z3="4.2418"
                           zFract="0.19090009"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11438"
                           xFract="0.25051896"
                           y3="0.00873"
                           yFract="0.00103436"
                           z3="4.24413"
                           zFract="0.19100495"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00854"
                           xFract="0.00101185"
                           y3="6.31679"
                           yFract="0.74843483"
                           z3="4.23396"
                           zFract="0.19054725"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01022"
                           xFract="0.0012109"
                           y3="0.02429"
                           yFract="0.00287796"
                           z3="6.38778"
                           zFract="0.28747885"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09219"
                           xFract="0.24788981"
                           y3="2.09732"
                           yFract="0.24849763"
                           z3="6.41147"
                           zFract="0.288545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01968"
                           xFract="0.00233175"
                           y3="2.11838"
                           yFract="0.25099289"
                           z3="4.22011"
                           zFract="0.18992394"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10844"
                           xFract="0.24981517"
                           y3="4.21786"
                           yFract="0.49974645"
                           z3="4.22372"
                           zFract="0.19008641"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.33861"
                           xFract="0.75102014"
                           y3="-0.01504"
                           yFract="-0.00178199"
                           z3="4.2287"
                           zFract="0.19031053"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35379"
                           xFract="0.75281872"
                           y3="2.12357"
                           yFract="0.25160782"
                           z3="6.37042"
                           zFract="0.28669757"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35116"
                           xFract="0.75250711"
                           y3="6.32602"
                           yFract="0.74952844"
                           z3="6.38668"
                           zFract="0.28742934"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20454"
                           xFract="0.49816825"
                           y3="0.00637"
                           yFract="0.00075474"
                           z3="6.32614"
                           zFract="0.28470477"/>
                     <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="0.02279"
                           xFract="0.00270024"
                           y3="2.19601"
                           yFract="0.26019076"
                           z3="6.31738"
                           zFract="0.28431053"/>
                     <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="2.10837"
                           xFract="0.24980687"
                           y3="-0.22767"
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                     <bond atomRefs2="a19 a62" order="S"/>
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                     <bond atomRefs2="a19 a64" order="S"/>
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                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
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                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2052"
                           xFract="0.49824645"
                           y3="6.3308"
                           yFract="0.75009479"
                           z3="8.43909"
                           zFract="0.37979703"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.02048"
                           xFract="0.00242654"
                           y3="2.11769"
                           yFract="0.25091114"
                           z3="8.42691"
                           zFract="0.37924887"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31894"
                           xFract="0.74868957"
                           y3="4.21058"
                           yFract="0.49888389"
                           z3="4.23755"
                           zFract="0.19070882"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.18435"
                           xFract="0.49577607"
                           y3="2.11392"
                           yFract="0.25046445"
                           z3="8.41153"
                           zFract="0.37855671"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1143"
                           xFract="0.25050948"
                           y3="0.02518"
                           yFract="0.00298341"
                           z3="8.45241"
                           zFract="0.38039649"/>
                     <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="2.11365"
                           xFract="0.25043246"
                           y3="4.19834"
                           yFract="0.49743365"
                           z3="8.42333"
                           zFract="0.37908776"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1056"
                           xFract="0.24947867"
                           y3="6.30968"
                           yFract="0.74759242"
                           z3="6.36235"
                           zFract="0.28633438"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31745"
                           xFract="0.74851303"
                           y3="4.20112"
                           yFract="0.49776303"
                           z3="8.46816"
                           zFract="0.38110531"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20244"
                           xFract="0.49791943"
                           y3="2.12529"
                           yFract="0.25181161"
                           z3="4.24413"
                           zFract="0.19100495"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06168"
                           xFract="0.00730806"
                           y3="6.33088"
                           yFract="0.75010427"
                           z3="8.39997"
                           zFract="0.37803645"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30396"
                           xFract="0.74691469"
                           y3="0.02395"
                           yFract="0.00283768"
                           z3="8.45117"
                           zFract="0.38034068"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21031"
                           xFract="0.4988519"
                           y3="4.23698"
                           yFract="0.50201185"
                           z3="6.34252"
                           zFract="0.28544194"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01151"
                           xFract="0.00136374"
                           y3="4.2128"
                           yFract="0.49914692"
                           z3="6.32432"
                           zFract="0.28462286"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.1942"
                           xFract="0.49694313"
                           y3="6.32925"
                           yFract="0.74991114"
                           z3="4.23863"
                           zFract="0.19075743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11035"
                           xFract="0.25004147"
                           y3="0.0037"
                           yFract="0.00043839"
                           z3="4.24881"
                           zFract="0.19121557"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00636"
                           xFract="0.00075355"
                           y3="6.31942"
                           yFract="0.74874645"
                           z3="4.23427"
                           zFract="0.19056121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00958"
                           xFract="0.00113507"
                           y3="0.02664"
                           yFract="0.0031564"
                           z3="6.38642"
                           zFract="0.28741764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09313"
                           xFract="0.24800118"
                           y3="2.09289"
                           yFract="0.24797275"
                           z3="6.41628"
                           zFract="0.28876148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01735"
                           xFract="0.00205569"
                           y3="2.11652"
                           yFract="0.25077251"
                           z3="4.21873"
                           zFract="0.18986184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10817"
                           xFract="0.24978318"
                           y3="4.22667"
                           yFract="0.50079028"
                           z3="4.21888"
                           zFract="0.18986859"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.34231"
                           xFract="0.75145853"
                           y3="-0.01963"
                           yFract="-0.00232583"
                           z3="4.2312"
                           zFract="0.19042304"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35136"
                           xFract="0.75253081"
                           y3="2.12047"
                           yFract="0.25124052"
                           z3="6.37334"
                           zFract="0.28682898"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35394"
                           xFract="0.75283649"
                           y3="6.3283"
                           yFract="0.74979858"
                           z3="6.38712"
                           zFract="0.28744914"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20317"
                           xFract="0.49800592"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="6.33277"
                           zFract="0.28500315"/>
                     <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="0.0310"
                           xFract="0.00367299"
                           y3="2.1917"
                           yFract="0.25968009"
                           z3="6.32354"
                           zFract="0.28458776"/>
                     <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="2.10481"
                           xFract="0.24938507"
                           y3="-0.22625"
                           yFract="-0.02680687"
                           z3="6.34648"
                           zFract="0.28562016"/>
                     <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="-0.04185"
                           xFract="-0.00495853"
                           y3="0.03032"
                           yFract="0.00359242"
                           z3="4.28355"
                           zFract="0.19277903"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02041"
                           xFract="0.00241825"
                           y3="0.02868"
                           yFract="0.0033981"
                           z3="8.46489"
                           zFract="0.38095815"/>
                     <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="2.15047"
                           xFract="0.25479502"
                           y3="2.20251"
                           yFract="0.2609609"
                           z3="4.25262"
                           zFract="0.19138704"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11816"
                           xFract="0.25096682"
                           y3="2.10875"
                           yFract="0.2498519"
                           z3="8.52792"
                           zFract="0.38379478"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49636256"
                           y3="2.14928"
                           yFract="0.25465403"
                           z3="6.34983"
                           zFract="0.28577093"/>
                     <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="0.748609"
                           y3="-0.0242"
                           yFract="-0.0028673"
                           z3="6.38161"
                           zFract="0.28720117"/>
                     <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="0.50709005"
                           y3="0.08634"
                           yFract="0.01022986"
                           z3="4.20715"
                           zFract="0.18934068"/>
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                           xFract="0.49671919"
                           y3="0.01868"
                           yFract="0.00221327"
                           z3="8.48456"
                           zFract="0.38184338"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.28397"
                           xFract="0.74454621"
                           y3="2.21018"
                           yFract="0.26186967"
                           z3="4.25327"
                           zFract="0.19141629"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31583"
                           xFract="0.74832109"
                           y3="2.10735"
                           yFract="0.24968602"
                           z3="8.52344"
                           zFract="0.38359316"/>
                     <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="0.11578"
                           xFract="0.01371801"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.12">
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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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                           yFract="0.7500"
                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.75004976"
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                           xFract="0.74669194"
                           y3="0.02315"
                           yFract="0.00274289"
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                           y3="4.23658"
                           yFract="0.50196445"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.21601"
                           yFract="0.49952725"
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                           y3="6.3300"
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                           yFract="0.75005924"
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                           yFract="0.74888626"
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                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2029"
                           xFract="0.49797393"
                           y3="6.33108"
                           yFract="0.75012796"
                           z3="8.44542"
                           zFract="0.38008191"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01913"
                           xFract="0.00226659"
                           y3="2.1224"
                           yFract="0.25146919"
                           z3="8.44001"
                           zFract="0.37983843"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31793"
                           xFract="0.74856991"
                           y3="4.20953"
                           yFract="0.49875948"
                           z3="4.24283"
                           zFract="0.19094644"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19293"
                           xFract="0.49679265"
                           y3="2.11884"
                           yFract="0.25104739"
                           z3="8.43029"
                           zFract="0.37940099"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11769"
                           xFract="0.25091114"
                           y3="0.0184"
                           yFract="0.00218009"
                           z3="8.45062"
                           zFract="0.38031593"/>
                     <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="2.11821"
                           xFract="0.25097275"
                           y3="4.20425"
                           yFract="0.49813389"
                           z3="8.42427"
                           zFract="0.37913006"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11455"
                           xFract="0.2505391"
                           y3="6.29258"
                           yFract="0.74556635"
                           z3="6.36786"
                           zFract="0.28658236"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31842"
                           xFract="0.74862796"
                           y3="4.20685"
                           yFract="0.49844194"
                           z3="8.47855"
                           zFract="0.38157291"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20645"
                           xFract="0.49839455"
                           y3="2.12675"
                           yFract="0.2519846"
                           z3="4.2454"
                           zFract="0.19106211"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0615"
                           xFract="0.00728673"
                           y3="6.32888"
                           yFract="0.7498673"
                           z3="8.4115"
                           zFract="0.37855536"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30338"
                           xFract="0.74684597"
                           y3="0.01841"
                           yFract="0.00218128"
                           z3="8.45468"
                           zFract="0.38049865"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21625"
                           xFract="0.49955569"
                           y3="4.23503"
                           yFract="0.50178081"
                           z3="6.3528"
                           zFract="0.28590459"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00814"
                           xFract="0.00096445"
                           y3="4.21258"
                           yFract="0.49912085"
                           z3="6.32492"
                           zFract="0.28464986"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.19246"
                           xFract="0.49673697"
                           y3="6.33226"
                           yFract="0.75026777"
                           z3="4.23699"
                           zFract="0.19068362"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10613"
                           xFract="0.24954147"
                           y3="-0.00401"
                           yFract="-0.00047512"
                           z3="4.25545"
                           zFract="0.1915144"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00194"
                           xFract="0.00022986"
                           y3="6.32244"
                           yFract="0.74910427"
                           z3="4.23217"
                           zFract="0.1904667"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00656"
                           xFract="0.00077725"
                           y3="0.03474"
                           yFract="0.00411611"
                           z3="6.38931"
                           zFract="0.2875477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09446"
                           xFract="0.24815877"
                           y3="2.0879"
                           yFract="0.24738152"
                           z3="6.41981"
                           zFract="0.28892034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01749"
                           xFract="0.00207227"
                           y3="2.11765"
                           yFract="0.2509064"
                           z3="4.22007"
                           zFract="0.18992214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10963"
                           xFract="0.24995616"
                           y3="4.23366"
                           yFract="0.50161848"
                           z3="4.21212"
                           zFract="0.18956436"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.34242"
                           xFract="0.75147156"
                           y3="-0.0284"
                           yFract="-0.00336493"
                           z3="4.2370"
                           zFract="0.19068407"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35047"
                           xFract="0.75242536"
                           y3="2.11782"
                           yFract="0.25092654"
                           z3="6.38297"
                           zFract="0.28726238"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35616"
                           xFract="0.75309953"
                           y3="6.33027"
                           yFract="0.75003199"
                           z3="6.39788"
                           zFract="0.28793339"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19996"
                           xFract="0.49762559"
                           y3="0.01489"
                           yFract="0.00176422"
                           z3="6.34253"
                           zFract="0.28544239"/>
                     <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="0.04793"
                           xFract="0.00567891"
                           y3="2.1926"
                           yFract="0.25978673"
                           z3="6.3354"
                           zFract="0.28512151"/>
                     <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="2.10016"
                           xFract="0.24883412"
                           y3="-0.22667"
                           yFract="-0.02685664"
                           z3="6.33964"
                           zFract="0.28531233"/>
                     <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="-0.04468"
                           xFract="-0.00529384"
                           y3="0.02446"
                           yFract="0.0028981"
                           z3="4.29655"
                           zFract="0.19336409"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01883"
                           xFract="0.00223104"
                           y3="0.02519"
                           yFract="0.0029846"
                           z3="8.44721"
                           zFract="0.38016247"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25512796"
                           y3="2.22493"
                           yFract="0.2636173"
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                           zFract="0.19193519"/>
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                           yFract="0.24946445"
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                           zFract="0.38267642"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a43" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.20278"
                           xFract="0.49795972"
                           y3="6.33107"
                           yFract="0.75012678"
                           z3="8.44582"
                           zFract="0.38009991"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01899"
                           xFract="0.00225"
                           y3="2.12271"
                           yFract="0.25150592"
                           z3="8.44065"
                           zFract="0.37986724"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31816"
                           xFract="0.74859716"
                           y3="4.20944"
                           yFract="0.49874882"
                           z3="4.24316"
                           zFract="0.1909613"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19349"
                           xFract="0.496859"
                           y3="2.11915"
                           yFract="0.25108412"
                           z3="8.43117"
                           zFract="0.37944059"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11779"
                           xFract="0.25092299"
                           y3="0.01796"
                           yFract="0.00212796"
                           z3="8.45043"
                           zFract="0.38030738"/>
                     <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="2.11838"
                           xFract="0.25099289"
                           y3="4.20464"
                           yFract="0.49818009"
                           z3="8.42427"
                           zFract="0.37913006"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11587"
                           xFract="0.2506955"
                           y3="6.29112"
                           yFract="0.74539336"
                           z3="6.3682"
                           zFract="0.28659766"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31861"
                           xFract="0.74865047"
                           y3="4.20723"
                           yFract="0.49848697"
                           z3="8.47909"
                           zFract="0.38159721"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20657"
                           xFract="0.49840877"
                           y3="2.1267"
                           yFract="0.25197867"
                           z3="4.24548"
                           zFract="0.19106571"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06131"
                           xFract="0.00726422"
                           y3="6.32875"
                           yFract="0.7498519"
                           z3="8.41235"
                           zFract="0.37859361"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30349"
                           xFract="0.746859"
                           y3="0.0180"
                           yFract="0.0021327"
                           z3="8.45502"
                           zFract="0.38051395"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21652"
                           xFract="0.49958768"
                           y3="4.23489"
                           yFract="0.50176422"
                           z3="6.35334"
                           zFract="0.28592889"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00797"
                           xFract="0.00094431"
                           y3="4.21229"
                           yFract="0.49908649"
                           z3="6.32517"
                           zFract="0.28466112"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.19223"
                           xFract="0.49670972"
                           y3="6.33241"
                           yFract="0.75028555"
                           z3="4.23695"
                           zFract="0.19068182"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10595"
                           xFract="0.24952014"
                           y3="-0.00443"
                           yFract="-0.00052488"
                           z3="4.2557"
                           zFract="0.19152565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00171"
                           xFract="0.00020261"
                           y3="6.3226"
                           yFract="0.74912322"
                           z3="4.23195"
                           zFract="0.1904568"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00638"
                           xFract="0.00075592"
                           y3="0.03522"
                           yFract="0.00417299"
                           z3="6.38955"
                           zFract="0.28755851"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09459"
                           xFract="0.24817417"
                           y3="2.08775"
                           yFract="0.24736374"
                           z3="6.41978"
                           zFract="0.28891899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01761"
                           xFract="0.00208649"
                           y3="2.11783"
                           yFract="0.25092773"
                           z3="4.22022"
                           zFract="0.18992889"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10976"
                           xFract="0.24997156"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="4.2118"
                           zFract="0.18954995"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.34225"
                           xFract="0.75145142"
                           y3="-0.02886"
                           yFract="-0.00341943"
                           z3="4.2373"
                           zFract="0.19069757"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35047"
                           xFract="0.75242536"
                           y3="2.1178"
                           yFract="0.25092417"
                           z3="6.38355"
                           zFract="0.28728848"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35618"
                           xFract="0.7531019"
                           y3="6.33024"
                           yFract="0.75002844"
                           z3="6.39868"
                           zFract="0.2879694"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19973"
                           xFract="0.49759834"
                           y3="0.01506"
                           yFract="0.00178436"
                           z3="6.34305"
                           zFract="0.2854658"/>
                     <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="0.04887"
                           xFract="0.00579028"
                           y3="2.19279"
                           yFract="0.25980924"
                           z3="6.33612"
                           zFract="0.28515392"/>
                     <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="2.09998"
                           xFract="0.2488128"
                           y3="-0.22625"
                           yFract="-0.02680687"
                           z3="6.33934"
                           zFract="0.28529883"/>
                     <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="-0.04479"
                           xFract="-0.00530687"
                           y3="0.02403"
                           yFract="0.00284716"
                           z3="4.29717"
                           zFract="0.19339199"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01896"
                           xFract="0.00224645"
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                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19879"
                           xFract="0.49748697"
                           y3="6.33283"
                           yFract="0.75033531"
                           z3="8.46239"
                           zFract="0.38084563"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01399"
                           xFract="0.00165758"
                           y3="2.12876"
                           yFract="0.25222275"
                           z3="8.4496"
                           zFract="0.38027003"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31535"
                           xFract="0.74826422"
                           y3="4.21579"
                           yFract="0.49950118"
                           z3="4.24943"
                           zFract="0.19124347"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20722"
                           xFract="0.49848578"
                           y3="2.12327"
                           yFract="0.25157227"
                           z3="8.4389"
                           zFract="0.37978848"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11729"
                           xFract="0.25086374"
                           y3="0.00749"
                           yFract="0.00088744"
                           z3="8.44342"
                           zFract="0.3799919"/>
                     <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="2.11731"
                           xFract="0.25086611"
                           y3="4.21122"
                           yFract="0.49895972"
                           z3="8.4270"
                           zFract="0.37925293"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11442"
                           xFract="0.2505237"
                           y3="6.30633"
                           yFract="0.7471955"
                           z3="6.37485"
                           zFract="0.28689694"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32687"
                           xFract="0.74962915"
                           y3="4.21218"
                           yFract="0.49907346"
                           z3="8.48963"
                           zFract="0.38207156"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20526"
                           xFract="0.49825355"
                           y3="2.12324"
                           yFract="0.25156872"
                           z3="4.24902"
                           zFract="0.19122502"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.05904"
                           xFract="0.00699526"
                           y3="6.32672"
                           yFract="0.74961137"
                           z3="8.42657"
                           zFract="0.37923357"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30877"
                           xFract="0.7474846"
                           y3="0.01321"
                           yFract="0.00156517"
                           z3="8.4642"
                           zFract="0.38092709"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21782"
                           xFract="0.49974171"
                           y3="4.23008"
                           yFract="0.50119431"
                           z3="6.36149"
                           zFract="0.28629568"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00652"
                           xFract="0.00077251"
                           y3="4.21135"
                           yFract="0.49897512"
                           z3="6.33803"
                           zFract="0.28523987"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.18585"
                           xFract="0.49595379"
                           y3="6.33336"
                           yFract="0.7503981"
                           z3="4.23931"
                           zFract="0.19078803"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10441"
                           xFract="0.24933768"
                           y3="-0.01187"
                           yFract="-0.0014064"
                           z3="4.25677"
                           zFract="0.19157381"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00046"
                           xFract="-0.0000545"
                           y3="6.32459"
                           yFract="0.749359"
                           z3="4.23206"
                           zFract="0.19046175"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00274"
                           xFract="0.00032464"
                           y3="0.0379"
                           yFract="0.00449052"
                           z3="6.39305"
                           zFract="0.28771602"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09602"
                           xFract="0.2483436"
                           y3="2.09137"
                           yFract="0.24779265"
                           z3="6.40349"
                           zFract="0.28818587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0227"
                           xFract="0.00268957"
                           y3="2.12327"
                           yFract="0.25157227"
                           z3="4.2263"
                           zFract="0.19020252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11326"
                           xFract="0.25038626"
                           y3="4.23144"
                           yFract="0.50135545"
                           z3="4.21024"
                           zFract="0.18947975"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.33551"
                           xFract="0.75065284"
                           y3="-0.03478"
                           yFract="-0.00412085"
                           z3="4.24216"
                           zFract="0.19091629"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35337"
                           xFract="0.75276896"
                           y3="2.11982"
                           yFract="0.25116351"
                           z3="6.39485"
                           zFract="0.28779703"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35807"
                           xFract="0.75332583"
                           y3="6.32838"
                           yFract="0.74980806"
                           z3="6.41581"
                           zFract="0.28874032"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19399"
                           xFract="0.49691825"
                           y3="0.01472"
                           yFract="0.00174408"
                           z3="6.35215"
                           zFract="0.28587534"/>
                     <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="0.06533"
                           xFract="0.00774052"
                           y3="2.19997"
                           yFract="0.26065995"
                           z3="6.35003"
                           zFract="0.28577993"/>
                     <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="2.10953"
                           xFract="0.24994431"
                           y3="-0.2364"
                           yFract="-0.02800948"
                           z3="6.33755"
                           zFract="0.28521827"/>
                     <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="-0.04422"
                           xFract="-0.00523934"
                           y3="0.01482"
                           yFract="0.00175592"
                           z3="4.30468"
                           zFract="0.19372997"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02728"
                           xFract="0.00323223"
                           y3="0.02415"
                           yFract="0.00286137"
                           z3="8.4378"
                           zFract="0.37973897"/>
                     <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="2.15009"
                           xFract="0.25475"
                           y3="2.24406"
                           yFract="0.26588389"
                           z3="4.27783"
                           zFract="0.1925216"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10445"
                           xFract="0.24934242"
                           y3="2.09778"
                           yFract="0.24855213"
                           z3="8.46242"
                           zFract="0.38084698"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49127488"
                           y3="2.14272"
                           yFract="0.25387678"
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                           zFract="0.28731278"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74721682"
                           y3="0.00277"
                           yFract="0.0003282"
                           z3="6.39098"
                           zFract="0.28762286"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50697867"
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                           yFract="0.01012441"
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                           zFract="0.18965122"/>
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                           xFract="0.49726896"
                           y3="0.01234"
                           yFract="0.00146209"
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                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74472156"
                           y3="2.20863"
                           yFract="0.26168602"
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                     <atom elementType="O"
                           id="a60"
                           x3="6.31985"
                           xFract="0.74879739"
                           y3="2.10714"
                           yFract="0.24966114"
                           z3="8.53773"
                           zFract="0.38423627"/>
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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="0.13354"
                           xFract="0.01582227"
                           y3="6.2452"
                           yFract="0.73995261"
                           z3="6.33959"
                           zFract="0.28531008"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1172"
                           xFract="0.25085308"
                           y3="4.36834"
                           yFract="0.51757583"
                           z3="6.33398"
                           zFract="0.28505761"/>
                     <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="-0.19131"
                           xFract="-0.02266706"
                           y3="4.2178"
                           yFract="0.49973934"
                           z3="4.24812"
                           zFract="0.19118452"/>
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                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" 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.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>
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                  <atomArray>
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                           x3="4.19948"
                           xFract="0.49756872"
                           y3="6.33253"
                           yFract="0.75029976"
                           z3="8.45954"
                           zFract="0.38071737"/>
                     <atom elementType="Ni"
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                           x3="0.01485"
                           xFract="0.00175948"
                           y3="2.12772"
                           yFract="0.25209953"
                           z3="8.44806"
                           zFract="0.38020072"/>
                     <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"
                           id="a4"
                           x3="6.31583"
                           xFract="0.74832109"
                           y3="4.2147"
                           yFract="0.49937204"
                           z3="4.24835"
                           zFract="0.19119487"/>
                     <atom elementType="Ni"
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                           x3="4.20486"
                           xFract="0.49820616"
                           y3="2.12256"
                           yFract="0.25148815"
                           z3="8.43757"
                           zFract="0.37972862"/>
                     <atom elementType="Ni"
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                           x3="2.11738"
                           xFract="0.25087441"
                           y3="0.00929"
                           yFract="0.00110071"
                           z3="8.44463"
                           zFract="0.38004635"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11749"
                           xFract="0.25088744"
                           y3="4.21009"
                           yFract="0.49882583"
                           z3="8.42653"
                           zFract="0.37923177"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.11467"
                           xFract="0.25055332"
                           y3="6.30371"
                           yFract="0.74688507"
                           z3="6.37371"
                           zFract="0.28684563"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32545"
                           xFract="0.7494609"
                           y3="4.21133"
                           yFract="0.49897275"
                           z3="8.48782"
                           zFract="0.3819901"/>
                     <atom elementType="Mg"
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                           x3="4.20549"
                           xFract="0.49828081"
                           y3="2.12383"
                           yFract="0.25163863"
                           z3="4.24841"
                           zFract="0.19119757"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.05943"
                           xFract="0.00704147"
                           y3="6.32707"
                           yFract="0.74965284"
                           z3="8.42413"
                           zFract="0.37912376"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30787"
                           xFract="0.74737796"
                           y3="0.01404"
                           yFract="0.00166351"
                           z3="8.46262"
                           zFract="0.38085599"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21759"
                           xFract="0.49971445"
                           y3="4.23091"
                           yFract="0.50129265"
                           z3="6.36009"
                           zFract="0.28623267"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00677"
                           xFract="0.00080213"
                           y3="4.21151"
                           yFract="0.49899408"
                           z3="6.33582"
                           zFract="0.28514041"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.18694"
                           xFract="0.49608294"
                           y3="6.3332"
                           yFract="0.75037915"
                           z3="4.2389"
                           zFract="0.19076958"/>
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                           x3="2.10468"
                           xFract="0.24936967"
                           y3="-0.01059"
                           yFract="-0.00125474"
                           z3="4.25659"
                           zFract="0.19156571"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00009"
                           xFract="-0.00001066"
                           y3="6.32425"
                           yFract="0.74931872"
                           z3="4.23204"
                           zFract="0.19046085"/>
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                           x3="0.00337"
                           xFract="0.00039929"
                           y3="0.03744"
                           yFract="0.00443602"
                           z3="6.39245"
                           zFract="0.28768902"/>
                     <atom elementType="Cu"
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                           x3="2.09577"
                           xFract="0.24831398"
                           y3="2.09074"
                           yFract="0.24771801"
                           z3="6.40629"
                           zFract="0.28831188"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02182"
                           xFract="0.00258531"
                           y3="2.12234"
                           yFract="0.25146209"
                           z3="4.22526"
                           zFract="0.19015572"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="2.11266"
                           xFract="0.25031517"
                           y3="4.23184"
                           yFract="0.50140284"
                           z3="4.21051"
                           zFract="0.1894919"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="6.33666"
                           xFract="0.7507891"
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                     <bond atomRefs2="a25 a47" order="S"/>
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                     <bond atomRefs2="a30 a64" order="S"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
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                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a43" order="S"/>
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                     <bond atomRefs2="a34 a63" order="S"/>
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19338"
                           xFract="0.49684597"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="8.47602"
                           zFract="0.38145905"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01222"
                           xFract="0.00144787"
                           y3="2.13086"
                           yFract="0.25247156"
                           z3="8.45418"
                           zFract="0.38047615"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31544"
                           xFract="0.74827488"
                           y3="4.22006"
                           yFract="0.50000711"
                           z3="4.25386"
                           zFract="0.19144284"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21492"
                           xFract="0.4993981"
                           y3="2.12359"
                           yFract="0.25161019"
                           z3="8.44251"
                           zFract="0.37995095"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11949"
                           xFract="0.25112441"
                           y3="0.00437"
                           yFract="0.00051777"
                           z3="8.44117"
                           zFract="0.37989064"/>
                     <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="2.11879"
                           xFract="0.25104147"
                           y3="4.2139"
                           yFract="0.49927725"
                           z3="8.43095"
                           zFract="0.37943069"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10482"
                           xFract="0.24938626"
                           y3="6.29145"
                           yFract="0.74543246"
                           z3="6.37908"
                           zFract="0.28708731"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32944"
                           xFract="0.74993365"
                           y3="4.21229"
                           yFract="0.49908649"
                           z3="8.4975"
                           zFract="0.38242574"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2070"
                           xFract="0.49845972"
                           y3="2.1236"
                           yFract="0.25161137"
                           z3="4.25374"
                           zFract="0.19143744"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06363"
                           xFract="0.0075391"
                           y3="6.32767"
                           yFract="0.74972393"
                           z3="8.43165"
                           zFract="0.3794622"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31021"
                           xFract="0.74765521"
                           y3="0.01641"
                           yFract="0.00194431"
                           z3="8.4654"
                           zFract="0.3809811"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2121"
                           xFract="0.49906398"
                           y3="4.2323"
                           yFract="0.50145735"
                           z3="6.37049"
                           zFract="0.28670072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01198"
                           xFract="0.00141943"
                           y3="4.21725"
                           yFract="0.49967417"
                           z3="6.3454"
                           zFract="0.28557156"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.18371"
                           xFract="0.49570024"
                           y3="6.3322"
                           yFract="0.75026066"
                           z3="4.24727"
                           zFract="0.19114626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10351"
                           xFract="0.24923104"
                           y3="-0.0168"
                           yFract="-0.00199052"
                           z3="4.2554"
                           zFract="0.19151215"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00117"
                           xFract="-0.00013863"
                           y3="6.32339"
                           yFract="0.74921682"
                           z3="4.23772"
                           zFract="0.19071647"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00187"
                           xFract="-0.00022156"
                           y3="0.03641"
                           yFract="0.00431398"
                           z3="6.39094"
                           zFract="0.28762106"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09519"
                           xFract="0.24824526"
                           y3="2.09901"
                           yFract="0.24869787"
                           z3="6.3846"
                           zFract="0.28733573"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02059"
                           xFract="0.00243957"
                           y3="2.12567"
                           yFract="0.25185664"
                           z3="4.23108"
                           zFract="0.19041764"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11402"
                           xFract="0.2504763"
                           y3="4.23925"
                           yFract="0.50228081"
                           z3="4.21817"
                           zFract="0.18983663"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.33322"
                           xFract="0.75038152"
                           y3="-0.03461"
                           yFract="-0.00410071"
                           z3="4.24514"
                           zFract="0.19105041"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35858"
                           xFract="0.75338626"
                           y3="2.11849"
                           yFract="0.25100592"
                           z3="6.39909"
                           zFract="0.28798785"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35852"
                           xFract="0.75337915"
                           y3="6.33137"
                           yFract="0.75016232"
                           z3="6.42318"
                           zFract="0.28907201"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19598"
                           xFract="0.49715403"
                           y3="0.01043"
                           yFract="0.00123578"
                           z3="6.3606"
                           zFract="0.28625563"/>
                     <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="0.07212"
                           xFract="0.00854502"
                           y3="2.20085"
                           yFract="0.26076422"
                           z3="6.35819"
                           zFract="0.28614716"/>
                     <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="2.11692"
                           xFract="0.25081991"
                           y3="-0.23967"
                           yFract="-0.02839692"
                           z3="6.33841"
                           zFract="0.28525698"/>
                     <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="-0.04017"
                           xFract="-0.00475948"
                           y3="0.01075"
                           yFract="0.0012737"
                           z3="4.30851"
                           zFract="0.19390234"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02841"
                           xFract="0.00336611"
                           y3="0.0218"
                           yFract="0.00258294"
                           z3="8.44151"
                           zFract="0.37990594"/>
                     <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="2.15026"
                           xFract="0.25477014"
                           y3="2.24353"
                           yFract="0.26582109"
                           z3="4.28697"
                           zFract="0.19293294"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10237"
                           xFract="0.24909597"
                           y3="2.09332"
                           yFract="0.2480237"
                           z3="8.42911"
                           zFract="0.37934788"/>
                     <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="4.13859"
                           xFract="0.49035427"
                           y3="2.14474"
                           yFract="0.25411611"
                           z3="6.39389"
                           zFract="0.28775383"/>
                     <atom elementType="O"
                           id="a53"
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                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19077"
                           xFract="0.49653673"
                           y3="6.3338"
                           yFract="0.75045024"
                           z3="8.48512"
                           zFract="0.38186859"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0131"
                           xFract="0.00155213"
                           y3="2.12953"
                           yFract="0.25231398"
                           z3="8.45677"
                           zFract="0.38059271"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3180"
                           xFract="0.7485782"
                           y3="4.2191"
                           yFract="0.49989336"
                           z3="4.26004"
                           zFract="0.19172097"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21684"
                           xFract="0.49962559"
                           y3="2.12232"
                           yFract="0.25145972"
                           z3="8.44561"
                           zFract="0.38009046"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12207"
                           xFract="0.25143009"
                           y3="0.00637"
                           yFract="0.00075474"
                           z3="8.44003"
                           zFract="0.37983933"/>
                     <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="2.12254"
                           xFract="0.25148578"
                           y3="4.21291"
                           yFract="0.49915995"
                           z3="8.43877"
                           zFract="0.37978263"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11705"
                           xFract="0.25083531"
                           y3="6.29755"
                           yFract="0.74615521"
                           z3="6.38579"
                           zFract="0.28738929"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32788"
                           xFract="0.74974882"
                           y3="4.21221"
                           yFract="0.49907701"
                           z3="8.50252"
                           zFract="0.38265167"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21048"
                           xFract="0.49887204"
                           y3="2.12591"
                           yFract="0.25188507"
                           z3="4.25828"
                           zFract="0.19164176"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06724"
                           xFract="0.00796682"
                           y3="6.33195"
                           yFract="0.75023104"
                           z3="8.43577"
                           zFract="0.37964761"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3101"
                           xFract="0.74764218"
                           y3="0.01994"
                           yFract="0.00236256"
                           z3="8.46609"
                           zFract="0.38101215"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21277"
                           xFract="0.49914336"
                           y3="4.23643"
                           yFract="0.50194668"
                           z3="6.38037"
                           zFract="0.28714536"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01312"
                           xFract="0.0015545"
                           y3="4.21832"
                           yFract="0.49980095"
                           z3="6.34872"
                           zFract="0.28572097"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.18484"
                           xFract="0.49583412"
                           y3="6.3309"
                           yFract="0.75010664"
                           z3="4.25694"
                           zFract="0.19158146"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10362"
                           xFract="0.24924408"
                           y3="-0.0205"
                           yFract="-0.00242891"
                           z3="4.2564"
                           zFract="0.19155716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00261"
                           xFract="-0.00030924"
                           y3="6.32209"
                           yFract="0.7490628"
                           z3="4.24279"
                           zFract="0.19094464"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00353"
                           xFract="-0.00041825"
                           y3="0.03394"
                           yFract="0.00402133"
                           z3="6.3902"
                           zFract="0.28758776"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09615"
                           xFract="0.248359"
                           y3="2.10319"
                           yFract="0.24919313"
                           z3="6.37184"
                           zFract="0.28676148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01444"
                           xFract="0.0017109"
                           y3="2.12607"
                           yFract="0.25190403"
                           z3="4.23232"
                           zFract="0.19047345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11405"
                           xFract="0.25047986"
                           y3="4.2414"
                           yFract="0.50253555"
                           z3="4.22529"
                           zFract="0.19015707"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.33166"
                           xFract="0.75019668"
                           y3="-0.03174"
                           yFract="-0.00376066"
                           z3="4.24496"
                           zFract="0.1910423"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.36247"
                           xFract="0.75384716"
                           y3="2.11961"
                           yFract="0.25113863"
                           z3="6.39991"
                           zFract="0.28802475"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35559"
                           xFract="0.75303199"
                           y3="6.3326"
                           yFract="0.75030806"
                           z3="6.42852"
                           zFract="0.28931233"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19553"
                           xFract="0.49710071"
                           y3="0.00457"
                           yFract="0.00054147"
                           z3="6.36731"
                           zFract="0.28655761"/>
                     <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="0.07296"
                           xFract="0.00864455"
                           y3="2.20074"
                           yFract="0.26075118"
                           z3="6.3614"
                           zFract="0.28629163"/>
                     <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="2.11762"
                           xFract="0.25090284"
                           y3="-0.24915"
                           yFract="-0.02952014"
                           z3="6.34055"
                           zFract="0.28535329"/>
                     <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="-0.03718"
                           xFract="-0.00440521"
                           y3="0.00956"
                           yFract="0.0011327"
                           z3="4.31072"
                           zFract="0.1940018"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02426"
                           xFract="0.00287441"
                           y3="0.02023"
                           yFract="0.00239692"
                           z3="8.44671"
                           zFract="0.38013996"/>
                     <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="2.15199"
                           xFract="0.25497512"
                           y3="2.24148"
                           yFract="0.2655782"
                           z3="4.29477"
                           zFract="0.19328398"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10223"
                           xFract="0.24907938"
                           y3="2.09137"
                           yFract="0.24779265"
                           z3="8.40132"
                           zFract="0.37809721"/>
                     <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="4.13627"
                           xFract="0.49007938"
                           y3="2.14924"
                           yFract="0.25464929"
                           z3="6.39534"
                           zFract="0.28781908"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.28609"
                           xFract="0.74479739"
                           y3="0.00792"
                           yFract="0.00093839"
                           z3="6.40195"
                           zFract="0.28811656"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50429976"
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                           zFract="0.18977723"/>
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                           xFract="0.49738507"
                           y3="0.01065"
                           yFract="0.00126185"
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                           zFract="0.38375428"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74936848"
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                           yFract="0.249641"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.01734953"
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                           yFract="0.74009953"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25134597"
                           y3="4.39074"
                           yFract="0.52022986"
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                           zFract="0.28636229"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.02191588"
                           y3="4.22534"
                           yFract="0.5006327"
                           z3="4.26004"
                           zFract="0.19172097"/>
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                           xFract="0.00127844"
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                           xFract="0.2500"
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                           z3="0.0000"
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                           xFract="0.25275474"
                           y3="6.32505"
                           yFract="0.74941351"
                           z3="8.53442"
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                           xFract="0.5000"
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                           xFract="0.482141"
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                     <bond atomRefs2="a32 a59" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.19276"
                           xFract="0.49677251"
                           y3="6.33408"
                           yFract="0.75048341"
                           z3="8.49102"
                           zFract="0.38213411"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01361"
                           xFract="0.00161256"
                           y3="2.12764"
                           yFract="0.25209005"
                           z3="8.45729"
                           zFract="0.38061611"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="4.21888"
                           yFract="0.4998673"
                           z3="4.26382"
                           zFract="0.19189109"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21612"
                           xFract="0.49954028"
                           y3="2.12003"
                           yFract="0.25118839"
                           z3="8.44546"
                           zFract="0.38008371"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12267"
                           xFract="0.25150118"
                           y3="0.00978"
                           yFract="0.00115877"
                           z3="8.44129"
                           zFract="0.37989604"/>
                     <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="2.1231"
                           xFract="0.25155213"
                           y3="4.21163"
                           yFract="0.49900829"
                           z3="8.44488"
                           zFract="0.38005761"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11229"
                           xFract="0.25027133"
                           y3="6.2962"
                           yFract="0.74599526"
                           z3="6.39094"
                           zFract="0.28762106"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32706"
                           xFract="0.74965166"
                           y3="4.21195"
                           yFract="0.49904621"
                           z3="8.50547"
                           zFract="0.38278443"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21227"
                           xFract="0.49908412"
                           y3="2.12712"
                           yFract="0.25202844"
                           z3="4.26037"
                           zFract="0.19173582"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06721"
                           xFract="0.00796327"
                           y3="6.33459"
                           yFract="0.75054384"
                           z3="8.43773"
                           zFract="0.37973582"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30993"
                           xFract="0.74762204"
                           y3="0.02125"
                           yFract="0.00251777"
                           z3="8.46948"
                           zFract="0.38116472"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21576"
                           xFract="0.49949763"
                           y3="4.2355"
                           yFract="0.50183649"
                           z3="6.38515"
                           zFract="0.28736049"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01236"
                           xFract="0.00146445"
                           y3="4.22004"
                           yFract="0.50000474"
                           z3="6.35165"
                           zFract="0.28585284"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.1869"
                           xFract="0.4960782"
                           y3="6.32936"
                           yFract="0.74992417"
                           z3="4.26059"
                           zFract="0.19174572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10377"
                           xFract="0.24926185"
                           y3="-0.02143"
                           yFract="-0.0025391"
                           z3="4.25801"
                           zFract="0.19162961"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00359"
                           xFract="-0.00042536"
                           y3="6.32151"
                           yFract="0.74899408"
                           z3="4.24628"
                           zFract="0.19110171"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00378"
                           xFract="-0.00044787"
                           y3="0.03212"
                           yFract="0.00380569"
                           z3="6.39279"
                           zFract="0.28770432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09795"
                           xFract="0.24857227"
                           y3="2.10428"
                           yFract="0.24932227"
                           z3="6.36742"
                           zFract="0.28656256"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01094"
                           xFract="0.00129621"
                           y3="2.12492"
                           yFract="0.25176777"
                           z3="4.23037"
                           zFract="0.19038569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11408"
                           xFract="0.25048341"
                           y3="4.23858"
                           yFract="0.50220142"
                           z3="4.22924"
                           zFract="0.19033483"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.32975"
                           xFract="0.74997038"
                           y3="-0.02969"
                           yFract="-0.00351777"
                           z3="4.24465"
                           zFract="0.19102835"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.36258"
                           xFract="0.75386019"
                           y3="2.12084"
                           yFract="0.25128436"
                           z3="6.40121"
                           zFract="0.28808326"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35511"
                           xFract="0.75297512"
                           y3="6.33269"
                           yFract="0.75031872"
                           z3="6.43265"
                           zFract="0.2894982"/>
                     <atom elementType="Zn"
                           id="a40"
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                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
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                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
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                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.19552"
                           xFract="0.49709953"
                           y3="6.33529"
                           yFract="0.75062678"
                           z3="8.49728"
                           zFract="0.38241584"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01297"
                           xFract="0.00153673"
                           y3="2.12508"
                           yFract="0.25178673"
                           z3="8.45648"
                           zFract="0.38057966"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31794"
                           xFract="0.74857109"
                           y3="4.21958"
                           yFract="0.49995024"
                           z3="4.26592"
                           zFract="0.1919856"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21602"
                           xFract="0.49952844"
                           y3="2.11613"
                           yFract="0.2507263"
                           z3="8.4441"
                           zFract="0.3800225"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.12267"
                           xFract="0.25150118"
                           y3="0.01225"
                           yFract="0.00145142"
                           z3="8.44464"
                           zFract="0.3800468"/>
                     <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="2.12253"
                           xFract="0.2514846"
                           y3="4.21116"
                           yFract="0.49895261"
                           z3="8.4518"
                           zFract="0.38036904"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11612"
                           xFract="0.25072512"
                           y3="6.29726"
                           yFract="0.74612085"
                           z3="6.39715"
                           zFract="0.28790054"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32686"
                           xFract="0.74962796"
                           y3="4.20963"
                           yFract="0.49877133"
                           z3="8.51047"
                           zFract="0.38300945"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2136"
                           xFract="0.49924171"
                           y3="2.12666"
                           yFract="0.25197393"
                           z3="4.26044"
                           zFract="0.19173897"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.06703"
                           xFract="0.00794194"
                           y3="6.33672"
                           yFract="0.75079621"
                           z3="8.44247"
                           zFract="0.37994914"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30886"
                           xFract="0.74749526"
                           y3="0.02318"
                           yFract="0.00274645"
                           z3="8.47529"
                           zFract="0.38142619"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21739"
                           xFract="0.49969076"
                           y3="4.23534"
                           yFract="0.50181754"
                           z3="6.38979"
                           zFract="0.28756931"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01145"
                           xFract="0.00135664"
                           y3="4.22007"
                           yFract="0.50000829"
                           z3="6.35624"
                           zFract="0.28605941"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.18809"
                           xFract="0.49621919"
                           y3="6.32802"
                           yFract="0.7497654"
                           z3="4.26372"
                           zFract="0.19188659"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10391"
                           xFract="0.24927844"
                           y3="-0.02206"
                           yFract="-0.00261374"
                           z3="4.26066"
                           zFract="0.19174887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00447"
                           xFract="-0.00052962"
                           y3="6.32139"
                           yFract="0.74897986"
                           z3="4.24819"
                           zFract="0.19118767"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00502"
                           xFract="-0.00059479"
                           y3="0.03257"
                           yFract="0.003859"
                           z3="6.39665"
                           zFract="0.28787804"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09861"
                           xFract="0.24865047"
                           y3="2.10502"
                           yFract="0.24940995"
                           z3="6.36234"
                           zFract="0.28633393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00847"
                           xFract="0.00100355"
                           y3="2.12298"
                           yFract="0.25153791"
                           z3="4.22792"
                           zFract="0.19027543"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11408"
                           xFract="0.25048341"
                           y3="4.23841"
                           yFract="0.50218128"
                           z3="4.23295"
                           zFract="0.1905018"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="6.32749"
                           xFract="0.74970261"
                           y3="-0.02872"
                           yFract="-0.00340284"
                           z3="4.24648"
                           zFract="0.19111071"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.36199"
                           xFract="0.75379028"
                           y3="2.12014"
                           yFract="0.25120142"
                           z3="6.40363"
                           zFract="0.28819217"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35277"
                           xFract="0.75269787"
                           y3="6.33493"
                           yFract="0.75058412"
                           z3="6.43641"
                           zFract="0.28966742"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19434"
                           xFract="0.49695972"
                           y3="0.00527"
                           yFract="0.00062441"
                           z3="6.37184"
                           zFract="0.28676148"/>
                     <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="0.06637"
                           xFract="0.00786374"
                           y3="2.19365"
                           yFract="0.25991114"
                           z3="6.35532"
                           zFract="0.286018"/>
                     <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="2.12249"
                           xFract="0.25147986"
                           y3="-0.24942"
                           yFract="-0.02955213"
                           z3="6.35087"
                           zFract="0.28581773"/>
                     <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="-0.03727"
                           xFract="-0.00441588"
                           y3="0.01096"
                           yFract="0.00129858"
                           z3="4.31087"
                           zFract="0.19400855"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02074"
                           xFract="0.00245735"
                           y3="0.02318"
                           yFract="0.00274645"
                           z3="8.45402"
                           zFract="0.38046895"/>
                     <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="2.15242"
                           xFract="0.25502607"
                           y3="2.23658"
                           yFract="0.26499763"
                           z3="4.30172"
                           zFract="0.19359676"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10413"
                           xFract="0.2493045"
                           y3="2.09404"
                           yFract="0.248109"
                           z3="8.37652"
                           zFract="0.3769811"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.14641"
                           xFract="0.49128081"
                           y3="2.15104"
                           yFract="0.25486256"
                           z3="6.3887"
                           zFract="0.28752025"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.28053"
                           xFract="0.74413863"
                           y3="0.01219"
                           yFract="0.00144431"
                           z3="6.40866"
                           zFract="0.28841854"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.25382"
                           xFract="0.50400711"
                           y3="0.08972"
                           yFract="0.01063033"
                           z3="4.21311"
                           zFract="0.18960891"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.19592"
                           xFract="0.49714692"
                           y3="0.0171"
                           yFract="0.00202607"
                           z3="8.5450"
                           zFract="0.38456346"/>
                     <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="6.28659"
                           xFract="0.74485664"
                           y3="2.19839"
                           yFract="0.26047275"
                           z3="4.28223"
                           zFract="0.19271962"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32611"
                           xFract="0.7495391"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="8.56557"
                           zFract="0.3854892"/>
                     <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="0.14245"
                           xFract="0.01687796"
                           y3="6.25947"
                           yFract="0.74164336"
                           z3="6.36329"
                           zFract="0.28637669"/>
                     <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="2.11954"
                           xFract="0.25113033"
                           y3="4.39273"
                           yFract="0.52046564"
                           z3="6.37509"
                           zFract="0.28690774"/>
                     <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="-0.1826"
                           xFract="-0.02163507"
                           y3="4.22126"
                           yFract="0.50014929"
                           z3="4.27022"
                           zFract="0.19217912"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.01618"
                           xFract="0.00191706"
                           y3="4.22085"
                           yFract="0.50010071"
                           z3="8.49032"
                           zFract="0.38210261"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.16592"
                           xFract="0.25662559"
                           y3="6.23121"
                           yFract="0.73829502"
                           z3="4.1871"
                           zFract="0.18843834"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.13984"
                           xFract="0.25353555"
                           y3="6.32829"
                           yFract="0.74979739"
                           z3="8.54251"
                           zFract="0.3844514"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.0779"
                           xFract="0.48316351"
                           y3="6.29967"
                           yFract="0.7464064"
                           z3="6.44075"
                           zFract="0.28986274"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.32364"
                           xFract="0.74924645"
                           y3="4.22082"
                           yFract="0.50009716"
                           z3="6.43665"
                           zFract="0.28967822"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.37876"
                           xFract="0.51881043"
                           y3="4.16376"
                           yFract="0.49333649"
                           z3="4.29753"
                           zFract="0.19340819"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.20968"
                           xFract="0.49877725"
                           y3="4.20788"
                           yFract="0.49856398"
                           z3="8.50732"
                           zFract="0.38286769"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.23778"
                           xFract="0.73907346"
                           y3="6.24883"
                           yFract="0.7403827"
                           z3="4.39611"
                           zFract="0.19784473"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.37554"
                           xFract="0.75539573"
                           y3="6.34668"
                           yFract="0.7519763"
                           z3="8.52771"
                           zFract="0.38378533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a72" order="S"/>
                     <bond atomRefs2="a1 a77" order="S"/>
                     <bond atomRefs2="a1 a70" order="S"/>
                     <bond atomRefs2="a2 a42" order="S"/>
                     <bond atomRefs2="a2 a47" order="S"/>
                     <bond atomRefs2="a2 a50" order="S"/>
                     <bond atomRefs2="a2 a67" order="S"/>
                     <bond atomRefs2="a3 a51" order="S"/>
                     <bond atomRefs2="a3 a55" order="S"/>
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                     <bond atomRefs2="a3 a75" order="S"/>
                     <bond atomRefs2="a3 a48" order="S"/>
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                     <bond atomRefs2="a5 a60" order="S"/>
                     <bond atomRefs2="a5 a57" order="S"/>
                     <bond atomRefs2="a5 a52" order="S"/>
                     <bond atomRefs2="a5 a77" order="S"/>
                     <bond atomRefs2="a5 a50" order="S"/>
                     <bond atomRefs2="a6 a50" order="S"/>
                     <bond atomRefs2="a6 a44" order="S"/>
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                     <bond atomRefs2="a7 a68" order="S"/>
                     <bond atomRefs2="a7 a63" order="S"/>
                     <bond atomRefs2="a7 a65" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a7 a75" order="S"/>
                     <bond atomRefs2="a8 a64" order="S"/>
                     <bond atomRefs2="a8 a70" order="S"/>
                     <bond atomRefs2="a8 a67" order="S"/>
                     <bond atomRefs2="a8 a50" order="S"/>
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                     <bond atomRefs2="a9 a78" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a9 a75" order="S"/>
                     <bond atomRefs2="a9 a58" order="S"/>
                     <bond atomRefs2="a10 a72" order="S"/>
                     <bond atomRefs2="a10 a70" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a62" order="S"/>
                     <bond atomRefs2="a11 a61" order="S"/>
                     <bond atomRefs2="a11 a65" order="S"/>
                     <bond atomRefs2="a11 a68" order="S"/>
                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a58" order="S"/>
                     <bond atomRefs2="a12 a53" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a55" order="S"/>
                     <bond atomRefs2="a13 a74" order="S"/>
                     <bond atomRefs2="a13 a80" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a77" order="S"/>
                     <bond atomRefs2="a13 a60" order="S"/>
                     <bond atomRefs2="a14 a59" order="S"/>
                     <bond atomRefs2="a14 a52" order="S"/>
                     <bond atomRefs2="a14 a56" order="S"/>
                     <bond atomRefs2="a14 a51" order="S"/>
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                     <bond atomRefs2="a14 a49" order="S"/>
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                     <bond atomRefs2="a15 a67" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a36" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a68" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a63" order="S"/>
                     <bond atomRefs2="a20 a61" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a44" order="S"/>
                     <bond atomRefs2="a22 a46" order="S"/>
                     <bond atomRefs2="a22 a56" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a23 a45" order="S"/>
                     <bond atomRefs2="a23 a48" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a61" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a46" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a53" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a79" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.008 0.008 0.007 0.003 0.015 0.007 0.006 0.009 0.007 0.002 -0.001 0.002 0.003 0.001 0.004 0.001 -0.001 -0.000 -0.001 0.001 -0.003 0.004 0.006 0.000 -0.000 -0.005 -0.002 0.001 -0.002 -0.003 0.000 -0.001 0.005 -0.001 0.007 -0.001 0.004 -0.001 -0.001 -0.002 0.001 0.006 -0.001 0.004 -0.001 0.001 0.011 0.004 0.000 0.022 0.005 0.009 0.002 0.002 0.003 -0.001 0.013 0.003 0.002 0.009 0.002 -0.001 0.004 0.003 0.004 0.001 0.008 0.003 0.002 0.018 0.002 0.004 0.008 0.004 0.006 0.000 0.012 0.004 0.002 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.016 0.012 0.006 -0.000 0.022 0.011 0.006 0.012 0.008 -0.002 -0.003 0.003 0.004 0.002 0.004 0.002 -0.001 -0.000 0.001 0.003 0.001 0.003 0.001 -0.002 -0.002 -0.003 -0.002 0.001 -0.002 0.007 0.004 0.002 0.004 0.001 0.004 0.002 0.003 0.001 0.002 -0.000 -0.009 0.136 -0.012 0.090 -0.027 -0.014 0.189 0.012 -0.016 0.293 0.112 0.154 0.058 0.039 0.030 -0.017 0.162 0.023 -0.001 0.102 0.052 -0.012 0.096 0.047 0.053 -0.050 0.106 0.025 -0.066 0.274 0.039 0.096 0.161 0.062 0.049 -0.031 0.147 0.053 -0.036 0.053</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.413 1.405 1.261 0.853 1.476 1.435 1.252 1.438 0.356 0.717 -0.001 0.001 0.001 0.000 0.001 0.000 -0.000 -0.000 0.001 0.002 -0.347 -0.212 -0.411 -0.475 0.494 0.445 0.558 -0.396 0.511 -0.236 0.016 0.013 0.001 0.008 0.001 0.010 0.001 0.010 0.003 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">1.437 1.426 1.274 0.856 1.514 1.453 1.264 1.458 0.372 0.718 -0.005 0.005 0.007 0.003 0.008 0.004 -0.002 -0.001 0.001 0.006 -0.349 -0.205 -0.405 -0.477 0.491 0.437 0.554 -0.394 0.507 -0.232 0.020 0.014 0.010 0.008 0.012 0.012 0.008 0.009 0.004 0.005 -0.007 0.142 -0.013 0.094 -0.028 -0.013 0.200 0.016 -0.016 0.315 0.117 0.162 0.060 0.041 0.034 -0.018 0.175 0.026 0.002 0.111 0.053 -0.013 0.100 0.050 0.056 -0.049 0.114 0.028 -0.064 0.292 0.041 0.100 0.170 0.067 0.056 -0.031 0.160 0.057 -0.035 0.057</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.274</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.551</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.611</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.437</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-420.47825749</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-420.46664357</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-420.47245053</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5928</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2608500E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="4.19552"
                        xFract="0.49709953"
                        y3="6.33529"
                        yFract="0.75062678"
                        z3="8.49728"
                        zFract="0.38241584"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.01297"
                        xFract="0.00153673"
                        y3="2.12508"
                        yFract="0.25178673"
                        z3="8.45648"
                        zFract="0.38057966"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.31794"
                        xFract="0.74857109"
                        y3="4.21958"
                        yFract="0.49995024"
                        z3="4.26592"
                        zFract="0.1919856"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.21602"
                        xFract="0.49952844"
                        y3="2.11613"
                        yFract="0.2507263"
                        z3="8.4441"
                        zFract="0.3800225"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.12267"
                        xFract="0.25150118"
                        y3="0.01225"
                        yFract="0.00145142"
                        z3="8.44464"
                        zFract="0.3800468"/>
                  <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="2.12253"
                        xFract="0.2514846"
                        y3="4.21116"
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                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a65" order="S"/>
                  <bond atomRefs2="a24 a66" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a69" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a66" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a66" order="S"/>
                  <bond atomRefs2="a29 a71" order="S"/>
                  <bond atomRefs2="a29 a78" order="S"/>
                  <bond atomRefs2="a29 a73" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a30 a69" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a73" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a37 a78" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a75" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a80" order="S"/>
                  <bond atomRefs2="a39 a74" order="S"/>
                  <bond atomRefs2="a40 a57" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
