<?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">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="4.2200"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a35"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        zFract="0.37981999"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a33 a64" order="S"/>
                  <bond atomRefs2="a33 a70" order="S"/>
                  <bond atomRefs2="a33 a67" order="S"/>
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                  <bond atomRefs2="a34 a60" order="S"/>
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                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a35 a80" order="S"/>
                  <bond atomRefs2="a35 a77" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a70" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a62" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a73" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a63" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
               </parameter>
               <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>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">10 10 10 10 40</array>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
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                     <bond atomRefs2="a25 a41" order="S"/>
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                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
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                     <bond atomRefs2="a28 a54" order="S"/>
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                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="-0.00468"
                           xFract="-0.0005545"
                           y3="6.33203"
                           yFract="0.75024052"
                           z3="4.21636"
                           zFract="0.18975518"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2180"
                           xFract="0.49976303"
                           y3="2.10765"
                           yFract="0.24972156"
                           z3="4.2212"
                           zFract="0.189973"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.11225"
                           xFract="0.25026659"
                           y3="4.21463"
                           yFract="0.49936374"
                           z3="4.21927"
                           zFract="0.18988614"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00238"
                           xFract="0.00028199"
                           y3="4.22279"
                           yFract="0.50033057"
                           z3="6.33481"
                           zFract="0.28509496"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10614"
                           xFract="0.24954265"
                           y3="-0.00025"
                           yFract="-0.00002962"
                           z3="8.42163"
                           zFract="0.37901125"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.34365"
                           xFract="0.7516173"
                           y3="-0.01282"
                           yFract="-0.00151896"
                           z3="8.42488"
                           zFract="0.37915752"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20781"
                           xFract="0.49855569"
                           y3="2.11303"
                           yFract="0.250359"
                           z3="8.42218"
                           zFract="0.379036"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21748"
                           xFract="0.49970142"
                           y3="6.32676"
                           yFract="0.74961611"
                           z3="8.42222"
                           zFract="0.3790378"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32497"
                           xFract="0.74940403"
                           y3="4.22111"
                           yFract="0.50013152"
                           z3="4.21953"
                           zFract="0.18989784"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22304"
                           xFract="0.50036019"
                           y3="-0.00174"
                           yFract="-0.00020616"
                           z3="6.32304"
                           zFract="0.28456526"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10817"
                           xFract="0.24978318"
                           y3="0.00956"
                           yFract="0.0011327"
                           z3="4.2082"
                           zFract="0.18938794"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00234"
                           xFract="-0.00027725"
                           y3="6.3328"
                           yFract="0.75033175"
                           z3="8.47548"
                           zFract="0.38143474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21863"
                           xFract="0.49983768"
                           y3="4.22227"
                           yFract="0.50026896"
                           z3="6.32952"
                           zFract="0.28485689"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32677"
                           xFract="0.7496173"
                           y3="6.33339"
                           yFract="0.75040166"
                           z3="6.33469"
                           zFract="0.28508956"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11431"
                           xFract="0.25051066"
                           y3="2.11008"
                           yFract="0.25000948"
                           z3="6.32805"
                           zFract="0.28479073"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22372"
                           xFract="0.50044076"
                           y3="6.33093"
                           yFract="0.75011019"
                           z3="4.22287"
                           zFract="0.19004815"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32832"
                           xFract="0.74980095"
                           y3="0.0020"
                           yFract="0.00023697"
                           z3="4.21549"
                           zFract="0.18971602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00079"
                           xFract="0.0000936"
                           y3="2.10847"
                           yFract="0.24981872"
                           z3="4.21695"
                           zFract="0.18978173"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10683"
                           xFract="0.24962441"
                           y3="4.22234"
                           yFract="0.50027725"
                           z3="8.44588"
                           zFract="0.38010261"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32764"
                           xFract="0.74972038"
                           y3="2.10772"
                           yFract="0.24972986"
                           z3="6.32817"
                           zFract="0.28479613"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33317"
                           xFract="0.75037559"
                           y3="4.2324"
                           yFract="0.50146919"
                           z3="8.44221"
                           zFract="0.37993744"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11035"
                           xFract="0.25004147"
                           y3="6.32681"
                           yFract="0.74962204"
                           z3="6.33748"
                           zFract="0.28521512"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00377"
                           xFract="-0.00044668"
                           y3="-0.00386"
                           yFract="-0.00045735"
                           z3="6.33902"
                           zFract="0.28528443"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00929"
                           xFract="0.00110071"
                           y3="2.10651"
                           yFract="0.24958649"
                           z3="8.44586"
                           zFract="0.38010171"/>
                     <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="0.00156"
                           xFract="0.00018483"
                           y3="2.13505"
                           yFract="0.25296801"
                           z3="6.31362"
                           zFract="0.28414131"/>
                     <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="2.12553"
                           xFract="0.25184005"
                           y3="0.00179"
                           yFract="0.00021209"
                           z3="6.32829"
                           zFract="0.28480153"/>
                     <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="0.02631"
                           xFract="0.0031173"
                           y3="-0.0346"
                           yFract="-0.00409953"
                           z3="4.20739"
                           zFract="0.18935149"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00216"
                           xFract="0.00025592"
                           y3="0.00558"
                           yFract="0.00066114"
                           z3="8.45611"
                           zFract="0.38056301"/>
                     <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="2.13745"
                           xFract="0.25325237"
                           y3="2.11059"
                           yFract="0.25006991"
                           z3="4.22005"
                           zFract="0.18992124"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11538"
                           xFract="0.25063744"
                           y3="2.10426"
                           yFract="0.24931991"
                           z3="8.46776"
                           zFract="0.38108731"/>
                     <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="4.21918"
                           xFract="0.49990284"
                           y3="2.08888"
                           yFract="0.24749763"
                           z3="6.32567"
                           zFract="0.28468362"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.31517"
                           xFract="0.74824289"
                           y3="0.00207"
                           yFract="0.00024526"
                           z3="6.33796"
                           zFract="0.28523672"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.19237"
                           xFract="0.4967263"
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                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0070"
                           xFract="0.00082938"
                           y3="6.3262"
                           yFract="0.74954976"
                           z3="4.17506"
                           zFract="0.18789649"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21215"
                           xFract="0.49906991"
                           y3="2.1001"
                           yFract="0.24882701"
                           z3="4.2230"
                           zFract="0.19005401"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10841"
                           xFract="0.24981161"
                           y3="4.21492"
                           yFract="0.4993981"
                           z3="4.2085"
                           zFract="0.18940144"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00436"
                           xFract="0.00051659"
                           y3="4.23229"
                           yFract="0.50145616"
                           z3="6.32896"
                           zFract="0.28483168"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12234"
                           xFract="0.25146209"
                           y3="0.00037"
                           yFract="0.00004384"
                           z3="8.39391"
                           zFract="0.37776373"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.35092"
                           xFract="0.75247867"
                           y3="-0.02774"
                           yFract="-0.00328673"
                           z3="8.41883"
                           zFract="0.37888524"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19496"
                           xFract="0.49703318"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="8.40125"
                           zFract="0.37809406"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21536"
                           xFract="0.49945024"
                           y3="6.33173"
                           yFract="0.75020498"
                           z3="8.40575"
                           zFract="0.37829658"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31809"
                           xFract="0.74858886"
                           y3="4.22393"
                           yFract="0.50046564"
                           z3="4.20865"
                           zFract="0.18940819"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22562"
                           xFract="0.50066588"
                           y3="-0.00106"
                           yFract="-0.00012559"
                           z3="6.31637"
                           zFract="0.28426508"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10616"
                           xFract="0.24954502"
                           y3="0.02159"
                           yFract="0.00255806"
                           z3="4.18692"
                           zFract="0.18843024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00606"
                           xFract="-0.00071801"
                           y3="6.33818"
                           yFract="0.75096919"
                           z3="8.55985"
                           zFract="0.38523177"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21659"
                           xFract="0.49959597"
                           y3="4.22461"
                           yFract="0.50054621"
                           z3="6.33303"
                           zFract="0.28501485"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32707"
                           xFract="0.74965284"
                           y3="6.33527"
                           yFract="0.75062441"
                           z3="6.34199"
                           zFract="0.28541809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12668"
                           xFract="0.2519763"
                           y3="2.10805"
                           yFract="0.24976896"
                           z3="6.32968"
                           zFract="0.28486409"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2282"
                           xFract="0.50097156"
                           y3="6.33743"
                           yFract="0.75088033"
                           z3="4.22815"
                           zFract="0.19028578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32255"
                           xFract="0.7491173"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="4.20367"
                           zFract="0.18918407"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00172"
                           xFract="0.00020379"
                           y3="2.10646"
                           yFract="0.24958057"
                           z3="4.20633"
                           zFract="0.18930378"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10776"
                           xFract="0.2497346"
                           y3="4.22487"
                           yFract="0.50057701"
                           z3="8.46503"
                           zFract="0.38096445"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31988"
                           xFract="0.74880095"
                           y3="2.1088"
                           yFract="0.24985782"
                           z3="6.34088"
                           zFract="0.28536814"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33288"
                           xFract="0.75034123"
                           y3="4.24909"
                           yFract="0.50344668"
                           z3="8.45004"
                           zFract="0.38028983"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10306"
                           xFract="0.24917773"
                           y3="6.3233"
                           yFract="0.74920616"
                           z3="6.34705"
                           zFract="0.28564581"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00538"
                           xFract="-0.00063744"
                           y3="-0.01967"
                           yFract="-0.00233057"
                           z3="6.35093"
                           zFract="0.28582043"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01959"
                           xFract="0.00232109"
                           y3="2.1023"
                           yFract="0.24908768"
                           z3="8.4684"
                           zFract="0.38111611"/>
                     <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="0.0012"
                           xFract="0.00014218"
                           y3="2.17698"
                           yFract="0.25793602"
                           z3="6.26921"
                           zFract="0.28214266"/>
                     <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="2.1324"
                           xFract="0.25265403"
                           y3="0.00305"
                           yFract="0.00036137"
                           z3="6.32653"
                           zFract="0.28472232"/>
                     <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="0.07649"
                           xFract="0.0090628"
                           y3="-0.11414"
                           yFract="-0.0135237"
                           z3="4.1967"
                           zFract="0.18887039"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00899"
                           xFract="0.00106517"
                           y3="0.00306"
                           yFract="0.00036256"
                           z3="8.47586"
                           zFract="0.38145185"/>
                     <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="2.20117"
                           xFract="0.26080213"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="4.21432"
                           zFract="0.18966337"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11094"
                           xFract="0.25011137"
                           y3="2.09833"
                           yFract="0.2486173"
                           z3="8.52678"
                           zFract="0.38374347"/>
                     <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="4.22088"
                           xFract="0.50010427"
                           y3="2.05639"
                           yFract="0.2436481"
                           z3="6.32324"
                           zFract="0.28457426"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74769313"
                           y3="0.00225"
                           yFract="0.00026659"
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                           zFract="0.28519847"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48996682"
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                           yFract="0.00968365"
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                           zFract="0.18965752"/>
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                           xFract="0.5017109"
                           y3="-0.00124"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.74850355"
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                           yFract="0.2482346"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24032109"
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                           yFract="0.49911967"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00048104"
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                           yFract="0.51342062"
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                           zFract="0.19016967"/>
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                           xFract="0.2500"
                           y3="6.3300"
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                           z3="0.0000"
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                           xFract="0.23818483"
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                           xFract="0.24974052"
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                           xFract="0.5000"
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                           xFract="0.49915166"
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                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a67" 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>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0212"
                           xFract="0.00251185"
                           y3="6.31947"
                           yFract="0.74875237"
                           z3="4.14721"
                           zFract="0.18664311"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2099"
                           xFract="0.49880332"
                           y3="2.09694"
                           yFract="0.24845261"
                           z3="4.22281"
                           zFract="0.19004545"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10293"
                           xFract="0.24916232"
                           y3="4.22116"
                           yFract="0.50013744"
                           z3="4.20082"
                           zFract="0.18905581"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00322"
                           xFract="0.00038152"
                           y3="4.23646"
                           yFract="0.50195024"
                           z3="6.31863"
                           zFract="0.28436679"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13908"
                           xFract="0.2534455"
                           y3="0.00113"
                           yFract="0.00013389"
                           z3="8.39275"
                           zFract="0.37771152"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.34123"
                           xFract="0.75133057"
                           y3="-0.02487"
                           yFract="-0.00294668"
                           z3="8.43066"
                           zFract="0.37941764"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19872"
                           xFract="0.49747867"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="8.40466"
                           zFract="0.37824752"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21656"
                           xFract="0.49959242"
                           y3="6.33916"
                           yFract="0.75108531"
                           z3="8.41255"
                           zFract="0.37860261"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31844"
                           xFract="0.74863033"
                           y3="4.22486"
                           yFract="0.50057583"
                           z3="4.20061"
                           zFract="0.18904635"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2242"
                           xFract="0.50049763"
                           y3="0.00141"
                           yFract="0.00016706"
                           z3="6.31856"
                           zFract="0.28436364"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10668"
                           xFract="0.24960664"
                           y3="0.02012"
                           yFract="0.00238389"
                           z3="4.18357"
                           zFract="0.18827948"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00629"
                           xFract="-0.00074526"
                           y3="6.33919"
                           yFract="0.75108886"
                           z3="8.58448"
                           zFract="0.38634023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21655"
                           xFract="0.49959123"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="6.3358"
                           zFract="0.28513951"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33091"
                           xFract="0.75010782"
                           y3="6.33293"
                           yFract="0.75034716"
                           z3="6.34189"
                           zFract="0.28541359"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13136"
                           xFract="0.25253081"
                           y3="2.1064"
                           yFract="0.24957346"
                           z3="6.33265"
                           zFract="0.28499775"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22748"
                           xFract="0.50088626"
                           y3="6.34137"
                           yFract="0.75134716"
                           z3="4.22877"
                           zFract="0.19031368"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3200"
                           xFract="0.74881517"
                           y3="0.00655"
                           yFract="0.00077607"
                           z3="4.19941"
                           zFract="0.18899235"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00156"
                           xFract="0.00018483"
                           y3="2.10664"
                           yFract="0.2496019"
                           z3="4.20136"
                           zFract="0.18908011"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11202"
                           xFract="0.25023934"
                           y3="4.22418"
                           yFract="0.50049526"
                           z3="8.47271"
                           zFract="0.38131008"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="2.11218"
                           yFract="0.25025829"
                           z3="6.35221"
                           zFract="0.28587804"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32912"
                           xFract="0.74989573"
                           y3="4.24804"
                           yFract="0.50332227"
                           z3="8.45314"
                           zFract="0.38042934"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09707"
                           xFract="0.24846801"
                           y3="6.32417"
                           yFract="0.74930924"
                           z3="6.34557"
                           zFract="0.28557921"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.00239"
                           xFract="-0.00028318"
                           y3="-0.02749"
                           yFract="-0.00325711"
                           z3="6.34954"
                           zFract="0.28575788"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01711"
                           xFract="0.00202725"
                           y3="2.10296"
                           yFract="0.24916588"
                           z3="8.4787"
                           zFract="0.38157966"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a75" order="S"/>
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                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
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                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00627"
                           xFract="0.00074289"
                           y3="6.33312"
                           yFract="0.75036967"
                           z3="4.15726"
                           zFract="0.18709541"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20541"
                           xFract="0.49827133"
                           y3="2.10762"
                           yFract="0.24971801"
                           z3="4.21678"
                           zFract="0.18977408"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10335"
                           xFract="0.24921209"
                           y3="4.2234"
                           yFract="0.50040284"
                           z3="4.20183"
                           zFract="0.18910126"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00378"
                           xFract="0.00044787"
                           y3="4.23886"
                           yFract="0.5022346"
                           z3="6.30753"
                           zFract="0.28386724"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13354"
                           xFract="0.2527891"
                           y3="0.0034"
                           yFract="0.00040284"
                           z3="8.40421"
                           zFract="0.37822727"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.34693"
                           xFract="0.75200592"
                           y3="-0.0286"
                           yFract="-0.00338863"
                           z3="8.44305"
                           zFract="0.37997525"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.1940"
                           xFract="0.49691943"
                           y3="2.10537"
                           yFract="0.24945142"
                           z3="8.41957"
                           zFract="0.37891854"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21704"
                           xFract="0.49964929"
                           y3="6.33254"
                           yFract="0.75030095"
                           z3="8.42206"
                           zFract="0.3790306"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31733"
                           xFract="0.74849882"
                           y3="4.22715"
                           yFract="0.50084716"
                           z3="4.20007"
                           zFract="0.18902205"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22196"
                           xFract="0.50023223"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="6.2964"
                           zFract="0.28336634"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09856"
                           xFract="0.24864455"
                           y3="0.02015"
                           yFract="0.00238744"
                           z3="4.18512"
                           zFract="0.18834923"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00549"
                           xFract="-0.00065047"
                           y3="6.33687"
                           yFract="0.75081398"
                           z3="8.61352"
                           zFract="0.38764716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21065"
                           xFract="0.49889218"
                           y3="4.22585"
                           yFract="0.50069313"
                           z3="6.33875"
                           zFract="0.28527228"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34464"
                           xFract="0.7517346"
                           y3="6.3303"
                           yFract="0.75003555"
                           z3="6.33653"
                           zFract="0.28517237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12252"
                           xFract="0.25148341"
                           y3="2.11309"
                           yFract="0.25036611"
                           z3="6.3345"
                           zFract="0.28508101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22908"
                           xFract="0.50107583"
                           y3="6.34674"
                           yFract="0.75198341"
                           z3="4.22257"
                           zFract="0.19003465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32256"
                           xFract="0.74911848"
                           y3="0.00762"
                           yFract="0.00090284"
                           z3="4.19107"
                           zFract="0.18861701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00044"
                           xFract="-0.00005213"
                           y3="2.10045"
                           yFract="0.24886848"
                           z3="4.19282"
                           zFract="0.18869577"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.11224"
                           xFract="0.2502654"
                           y3="4.22049"
                           yFract="0.50005806"
                           z3="8.4772"
                           zFract="0.38151215"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32659"
                           xFract="0.74959597"
                           y3="2.11996"
                           yFract="0.25118009"
                           z3="6.35448"
                           zFract="0.2859802"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3279"
                           xFract="0.74975118"
                           y3="4.25101"
                           yFract="0.50367417"
                           z3="8.4598"
                           zFract="0.38072907"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0798"
                           xFract="0.2464218"
                           y3="6.31918"
                           yFract="0.74871801"
                           z3="6.34426"
                           zFract="0.28552025"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00051"
                           xFract="0.00006043"
                           y3="-0.04074"
                           yFract="-0.00482701"
                           z3="6.34085"
                           zFract="0.28536679"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01992"
                           xFract="0.00236019"
                           y3="2.1048"
                           yFract="0.24938389"
                           z3="8.4854"
                           zFract="0.38188119"/>
                     <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="-0.01064"
                           xFract="-0.00126066"
                           y3="2.18458"
                           yFract="0.25883649"
                           z3="6.22941"
                           zFract="0.28035149"/>
                     <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="2.11047"
                           xFract="0.25005569"
                           y3="0.00029"
                           yFract="0.00003436"
                           z3="6.3302"
                           zFract="0.28488749"/>
                     <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="0.0911"
                           xFract="0.01079384"
                           y3="-0.15348"
                           yFract="-0.01818483"
                           z3="4.1980"
                           zFract="0.18892889"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00999"
                           xFract="0.00118365"
                           y3="-0.0152"
                           yFract="-0.00180095"
                           z3="8.4614"
                           zFract="0.38080108"/>
                     <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="2.23002"
                           xFract="0.26422038"
                           y3="2.12826"
                           yFract="0.25216351"
                           z3="4.20114"
                           zFract="0.18907021"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09726"
                           xFract="0.24849052"
                           y3="2.10037"
                           yFract="0.248859"
                           z3="8.55722"
                           zFract="0.38511341"/>
                     <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="4.23628"
                           xFract="0.50192891"
                           y3="2.05925"
                           yFract="0.24398697"
                           z3="6.35841"
                           zFract="0.28615707"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.33177"
                           xFract="0.75020972"
                           y3="-0.00757"
                           yFract="-0.00089692"
                           z3="6.31922"
                           zFract="0.28439334"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.11877"
                           xFract="0.48800592"
                           y3="0.10049"
                           yFract="0.0119064"
                           z3="4.21062"
                           zFract="0.18949685"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.24082"
                           xFract="0.50246682"
                           y3="-0.00868"
                           yFract="-0.00102844"
                           z3="8.44031"
                           zFract="0.37985194"/>
                     <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="6.19504"
                           xFract="0.73400948"
                           y3="2.12228"
                           yFract="0.25145498"
                           z3="4.19104"
                           zFract="0.18861566"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33649"
                           xFract="0.75076896"
                           y3="2.10537"
                           yFract="0.24945142"
                           z3="8.53408"
                           zFract="0.38407201"/>
                     <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="-0.02004"
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.74859953"
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                           yFract="0.50031872"
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                           zFract="0.37988929"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.10513"
                           yFract="0.24942299"
                           z3="8.42621"
                           zFract="0.37921737"/>
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                           xFract="0.49983531"
                           y3="6.33312"
                           yFract="0.75036967"
                           z3="8.42071"
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                           xFract="0.748641"
                           y3="4.2264"
                           yFract="0.50075829"
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                           y3="0.00362"
                           yFract="0.00042891"
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                           yFract="0.00249526"
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                           zFract="0.18841674"/>
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                           yFract="0.75051896"
                           z3="8.62689"
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                           y3="6.33437"
                           yFract="0.75051777"
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                           xFract="0.7500"
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                           yFract="0.75230924"
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                           yFract="0.00124408"
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.02167"
                           xFract="0.00256754"
                           y3="6.31186"
                           yFract="0.74785071"
                           z3="4.14653"
                           zFract="0.18661251"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20051"
                           xFract="0.49769076"
                           y3="2.10679"
                           yFract="0.24961967"
                           z3="4.22433"
                           zFract="0.19011386"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1044"
                           xFract="0.24933649"
                           y3="4.22239"
                           yFract="0.50028318"
                           z3="4.20485"
                           zFract="0.18923717"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00052"
                           xFract="-0.00006161"
                           y3="4.23618"
                           yFract="0.50191706"
                           z3="6.30524"
                           zFract="0.28376418"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12607"
                           xFract="0.25190403"
                           y3="0.00321"
                           yFract="0.00038033"
                           z3="8.40932"
                           zFract="0.37845725"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.35356"
                           xFract="0.75279147"
                           y3="-0.03536"
                           yFract="-0.00418957"
                           z3="8.44034"
                           zFract="0.37985329"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19184"
                           xFract="0.49666351"
                           y3="2.10503"
                           yFract="0.24941114"
                           z3="8.42902"
                           zFract="0.37934383"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21927"
                           xFract="0.49991351"
                           y3="6.33336"
                           yFract="0.7503981"
                           z3="8.42014"
                           zFract="0.37894419"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31903"
                           xFract="0.74870024"
                           y3="4.22608"
                           yFract="0.50072038"
                           z3="4.2054"
                           zFract="0.18926193"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2251"
                           xFract="0.50060427"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="6.28827"
                           zFract="0.28300045"/>
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                           x3="2.10161"
                           xFract="0.24900592"
                           y3="0.02145"
                           yFract="0.00254147"
                           z3="4.18725"
                           zFract="0.18844509"/>
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                           x3="-0.00779"
                           xFract="-0.00092299"
                           y3="6.33332"
                           yFract="0.75039336"
                           z3="8.63254"
                           zFract="0.38850315"/>
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                           x3="4.20408"
                           xFract="0.49811374"
                           y3="4.22606"
                           yFract="0.50071801"
                           z3="6.33902"
                           zFract="0.28528443"/>
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                           x3="6.34268"
                           xFract="0.75150237"
                           y3="6.33609"
                           yFract="0.75072156"
                           z3="6.34005"
                           zFract="0.28533078"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.1184"
                           xFract="0.25099526"
                           y3="2.11677"
                           yFract="0.25080213"
                           z3="6.3337"
                           zFract="0.285045"/>
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                           id="a27"
                           x3="4.23043"
                           xFract="0.50123578"
                           y3="6.35065"
                           yFract="0.75244668"
                           z3="4.21724"
                           zFract="0.18979478"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32481"
                           xFract="0.74938507"
                           y3="0.01172"
                           yFract="0.00138863"
                           z3="4.18834"
                           zFract="0.18849415"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a30"
                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="2.09503"
                           yFract="0.2482263"
                           z3="4.18041"
                           zFract="0.18813726"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10529"
                           xFract="0.24944194"
                           y3="4.21978"
                           yFract="0.49997393"
                           z3="8.47644"
                           zFract="0.38147795"/>
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                           xFract="0.75012796"
                           y3="2.11824"
                           yFract="0.2509763"
                           z3="6.35293"
                           zFract="0.28591044"/>
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                           xFract="0.75052014"
                           y3="4.25903"
                           yFract="0.50462441"
                           z3="8.46667"
                           zFract="0.38103825"/>
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                           xFract="0.2459455"
                           y3="6.31724"
                           yFract="0.74848815"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="-0.00498578"
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
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                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01552"
                           xFract="0.00183886"
                           y3="6.32196"
                           yFract="0.74904739"
                           z3="4.1478"
                           zFract="0.18666967"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19646"
                           xFract="0.4972109"
                           y3="2.10899"
                           yFract="0.24988033"
                           z3="4.23165"
                           zFract="0.19044329"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10568"
                           xFract="0.24948815"
                           y3="4.21882"
                           yFract="0.49986019"
                           z3="4.20659"
                           zFract="0.18931548"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00495"
                           xFract="-0.00058649"
                           y3="4.23713"
                           yFract="0.50202962"
                           z3="6.30693"
                           zFract="0.28384023"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1266"
                           xFract="0.25196682"
                           y3="0.00234"
                           yFract="0.00027725"
                           z3="8.40848"
                           zFract="0.37841944"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.35498"
                           xFract="0.75295972"
                           y3="-0.03829"
                           yFract="-0.00453673"
                           z3="8.43869"
                           zFract="0.37977903"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19433"
                           xFract="0.49695853"
                           y3="2.10096"
                           yFract="0.24892891"
                           z3="8.43515"
                           zFract="0.37961971"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2214"
                           xFract="0.50016588"
                           y3="6.33783"
                           yFract="0.75092773"
                           z3="8.41939"
                           zFract="0.37891044"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31812"
                           xFract="0.74859242"
                           y3="4.22744"
                           yFract="0.50088152"
                           z3="4.20701"
                           zFract="0.18933438"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2269"
                           xFract="0.50081754"
                           y3="0.00562"
                           yFract="0.00066588"
                           z3="6.29681"
                           zFract="0.28338479"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09977"
                           xFract="0.24878791"
                           y3="0.02265"
                           yFract="0.00268365"
                           z3="4.18851"
                           zFract="0.1885018"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00936"
                           xFract="-0.001109"
                           y3="6.33374"
                           yFract="0.75044313"
                           z3="8.64113"
                           zFract="0.38888974"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20227"
                           xFract="0.49789929"
                           y3="4.22352"
                           yFract="0.50041706"
                           z3="6.34081"
                           zFract="0.28536499"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33809"
                           xFract="0.75095853"
                           y3="6.33818"
                           yFract="0.75096919"
                           z3="6.34425"
                           zFract="0.2855198"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11896"
                           xFract="0.25106161"
                           y3="2.11616"
                           yFract="0.25072986"
                           z3="6.33466"
                           zFract="0.28508821"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23357"
                           xFract="0.50160782"
                           y3="6.35204"
                           yFract="0.75261137"
                           z3="4.2161"
                           zFract="0.18974347"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32778"
                           xFract="0.74973697"
                           y3="0.0123"
                           yFract="0.00145735"
                           z3="4.18772"
                           zFract="0.18846625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00736"
                           xFract="-0.00087204"
                           y3="2.0918"
                           yFract="0.2478436"
                           z3="4.1732"
                           zFract="0.18781278"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1025"
                           xFract="0.24911137"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="8.47524"
                           zFract="0.38142394"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3286"
                           xFract="0.74983412"
                           y3="2.11763"
                           yFract="0.25090403"
                           z3="6.35627"
                           zFract="0.28606076"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33864"
                           xFract="0.7510237"
                           y3="4.26424"
                           yFract="0.50524171"
                           z3="8.47017"
                           zFract="0.38119577"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07595"
                           xFract="0.24596564"
                           y3="6.31957"
                           yFract="0.74876422"
                           z3="6.35266"
                           zFract="0.28589829"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00366"
                           xFract="-0.00043365"
                           y3="-0.04221"
                           yFract="-0.00500118"
                           z3="6.3347"
                           zFract="0.28509001"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0216"
                           xFract="0.00255924"
                           y3="2.10653"
                           yFract="0.24958886"
                           z3="8.48436"
                           zFract="0.38183438"/>
                     <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="-0.0246"
                           xFract="-0.00291469"
                           y3="2.19614"
                           yFract="0.26020616"
                           z3="6.20806"
                           zFract="0.27939064"/>
                     <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="2.11363"
                           xFract="0.25043009"
                           y3="0.00291"
                           yFract="0.00034479"
                           z3="6.3362"
                           zFract="0.28515752"/>
                     <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="0.09311"
                           xFract="0.01103199"
                           y3="-0.13848"
                           yFract="-0.01640758"
                           z3="4.19038"
                           zFract="0.18858596"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00998"
                           xFract="0.00118246"
                           y3="-0.01456"
                           yFract="-0.00172512"
                           z3="8.45269"
                           zFract="0.38040909"/>
                     <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="2.23043"
                           xFract="0.26426896"
                           y3="2.13322"
                           yFract="0.25275118"
                           z3="4.2018"
                           zFract="0.18909991"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0906"
                           xFract="0.24770142"
                           y3="2.09935"
                           yFract="0.24873815"
                           z3="8.5826"
                           zFract="0.38625563"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01303"
                           xFract="0.00154384"
                           y3="6.31673"
                           yFract="0.74842773"
                           z3="4.15258"
                           zFract="0.18688479"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19624"
                           xFract="0.49718483"
                           y3="2.11065"
                           yFract="0.25007701"
                           z3="4.2335"
                           zFract="0.19052655"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10337"
                           xFract="0.24921445"
                           y3="4.21896"
                           yFract="0.49987678"
                           z3="4.20838"
                           zFract="0.18939604"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00664"
                           xFract="-0.00078673"
                           y3="4.23739"
                           yFract="0.50206043"
                           z3="6.30535"
                           zFract="0.28376913"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12661"
                           xFract="0.25196801"
                           y3="0.00364"
                           yFract="0.00043128"
                           z3="8.40779"
                           zFract="0.37838839"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.35715"
                           xFract="0.75321682"
                           y3="-0.04027"
                           yFract="-0.00477133"
                           z3="8.44086"
                           zFract="0.37987669"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19623"
                           xFract="0.49718365"
                           y3="2.10096"
                           yFract="0.24892891"
                           z3="8.43963"
                           zFract="0.37982133"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22343"
                           xFract="0.5004064"
                           y3="6.33819"
                           yFract="0.75097038"
                           z3="8.42324"
                           zFract="0.37908371"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31783"
                           xFract="0.74855806"
                           y3="4.22821"
                           yFract="0.50097275"
                           z3="4.20608"
                           zFract="0.18929253"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22666"
                           xFract="0.5007891"
                           y3="0.00598"
                           yFract="0.00070853"
                           z3="6.30331"
                           zFract="0.28367732"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10302"
                           xFract="0.24917299"
                           y3="0.02231"
                           yFract="0.00264336"
                           z3="4.18883"
                           zFract="0.1885162"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.0103"
                           xFract="-0.00122038"
                           y3="6.33668"
                           yFract="0.75079147"
                           z3="8.64563"
                           zFract="0.38909226"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20222"
                           xFract="0.49789336"
                           y3="4.22148"
                           yFract="0.50017536"
                           z3="6.34451"
                           zFract="0.2855315"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="6.33509"
                           yFract="0.75060308"
                           z3="6.3483"
                           zFract="0.28570207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11852"
                           xFract="0.25100948"
                           y3="2.11576"
                           yFract="0.25068246"
                           z3="6.33833"
                           zFract="0.28525338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.23593"
                           xFract="0.50188744"
                           y3="6.35357"
                           yFract="0.75279265"
                           z3="4.21731"
                           zFract="0.18979793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32763"
                           xFract="0.74971919"
                           y3="0.01246"
                           yFract="0.0014763"
                           z3="4.18805"
                           zFract="0.1884811"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01142"
                           xFract="-0.00135308"
                           y3="2.09245"
                           yFract="0.24792062"
                           z3="4.17168"
                           zFract="0.18774437"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10338"
                           xFract="0.24921564"
                           y3="4.22164"
                           yFract="0.50019431"
                           z3="8.47365"
                           zFract="0.38135239"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3271"
                           xFract="0.7496564"
                           y3="2.12021"
                           yFract="0.25120972"
                           z3="6.36021"
                           zFract="0.28623807"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33947"
                           xFract="0.75112204"
                           y3="4.26851"
                           yFract="0.50574763"
                           z3="8.47263"
                           zFract="0.38130648"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07691"
                           xFract="0.24607938"
                           y3="6.32033"
                           yFract="0.74885427"
                           z3="6.3560"
                           zFract="0.2860486"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00242"
                           xFract="-0.00028673"
                           y3="-0.04184"
                           yFract="-0.00495735"
                           z3="6.33399"
                           zFract="0.28505806"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02197"
                           xFract="0.00260308"
                           y3="2.10647"
                           yFract="0.24958175"
                           z3="8.48534"
                           zFract="0.38187849"/>
                     <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="-0.02991"
                           xFract="-0.00354384"
                           y3="2.19769"
                           yFract="0.26038981"
                           z3="6.20409"
                           zFract="0.27921197"/>
                     <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="2.11625"
                           xFract="0.25074052"
                           y3="0.00388"
                           yFract="0.00045972"
                           z3="6.33597"
                           zFract="0.28514716"/>
                     <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="0.09632"
                           xFract="0.01141232"
                           y3="-0.13388"
                           yFract="-0.01586256"
                           z3="4.1953"
                           zFract="0.18880738"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01123"
                           xFract="0.00133057"
                           y3="-0.01411"
                           yFract="-0.0016718"
                           z3="8.44849"
                           zFract="0.38022007"/>
                     <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="2.23148"
                           xFract="0.26439336"
                           y3="2.13238"
                           yFract="0.25265166"
                           z3="4.20662"
                           zFract="0.18931683"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09026"
                           xFract="0.24766114"
                           y3="2.09885"
                           yFract="0.24867891"
                           z3="8.58764"
                           zFract="0.38648245"/>
                     <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="4.2499"
                           xFract="0.50354265"
                           y3="2.08376"
                           yFract="0.246891"
                           z3="6.38236"
                           zFract="0.28723492"/>
                     <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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                           id="a54"
                           x3="6.32861"
                           xFract="0.74983531"
                           y3="-0.03066"
                           yFract="-0.0036327"
                           z3="6.32296"
                           zFract="0.28456166"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48720024"
                           y3="0.10936"
                           yFract="0.01295735"
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                           zFract="0.18990234"/>
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                           xFract="0.50327962"
                           y3="-0.00496"
                           yFract="-0.00058768"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.73060071"
                           y3="2.11578"
                           yFract="0.25068483"
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                           zFract="0.18925698"/>
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                           xFract="0.75290995"
                           y3="2.10963"
                           yFract="0.24995616"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00434953"
                           y3="6.24129"
                           yFract="0.73948934"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="1.93932"
                           xFract="0.22977725"
                           y3="4.21337"
                           yFract="0.49921445"
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                           zFract="0.28238794"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="-0.01149"
                           xFract="-0.00136137"
                           y3="4.3247"
                           yFract="0.51240521"
                           z3="4.17221"
                           zFract="0.18776823"/>
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                           xFract="0.00239573"
                           y3="4.2496"
                           yFract="0.50350711"
                           z3="8.42301"
                           zFract="0.37907336"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24082109"
                           y3="6.32483"
                           yFract="0.74938744"
                           z3="4.17904"
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                           x3="2.09346"
                           xFract="0.24804028"
                           y3="6.34492"
                           yFract="0.75176777"
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                           zFract="0.38233168"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="4.23442"
                           xFract="0.50170853"
                           y3="6.3638"
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                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
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                     <bond atomRefs2="a34 a59" order="S"/>
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.01237"
                           xFract="0.00146564"
                           y3="6.31412"
                           yFract="0.74811848"
                           z3="4.15441"
                           zFract="0.18696715"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.19637"
                           xFract="0.49720024"
                           y3="2.11119"
                           yFract="0.250141"
                           z3="4.23385"
                           zFract="0.1905423"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10238"
                           xFract="0.24909716"
                           y3="4.2192"
                           yFract="0.49990521"
                           z3="4.2090"
                           zFract="0.18942394"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00707"
                           xFract="-0.00083768"
                           y3="4.23744"
                           yFract="0.50206635"
                           z3="6.30463"
                           zFract="0.28373672"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12659"
                           xFract="0.25196564"
                           y3="0.0042"
                           yFract="0.00049763"
                           z3="8.40757"
                           zFract="0.37837849"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.35793"
                           xFract="0.75330924"
                           y3="-0.0409"
                           yFract="-0.00484597"
                           z3="8.4418"
                           zFract="0.37991899"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19685"
                           xFract="0.49725711"
                           y3="2.10118"
                           yFract="0.24895498"
                           z3="8.44108"
                           zFract="0.37988659"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22412"
                           xFract="0.50048815"
                           y3="6.3381"
                           yFract="0.75095972"
                           z3="8.42481"
                           zFract="0.37915437"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31777"
                           xFract="0.74855095"
                           y3="4.22844"
                           yFract="0.5010"
                           z3="4.20562"
                           zFract="0.18927183"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.22647"
                           xFract="0.50076659"
                           y3="0.00605"
                           yFract="0.00071682"
                           z3="6.30543"
                           zFract="0.28377273"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10441"
                           xFract="0.24933768"
                           y3="0.02211"
                           yFract="0.00261967"
                           z3="4.18888"
                           zFract="0.18851845"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01059"
                           xFract="-0.00125474"
                           y3="6.33782"
                           yFract="0.75092654"
                           z3="8.64694"
                           zFract="0.38915122"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2023"
                           xFract="0.49790284"
                           y3="4.22081"
                           yFract="0.50009597"
                           z3="6.34588"
                           zFract="0.28559316"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33583"
                           xFract="0.75069076"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="6.34968"
                           zFract="0.28576418"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11832"
                           xFract="0.25098578"
                           y3="2.11564"
                           yFract="0.25066825"
                           z3="6.33973"
                           zFract="0.28531638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2367"
                           xFract="0.50197867"
                           y3="6.3541"
                           yFract="0.75285545"
                           z3="4.21785"
                           zFract="0.18982223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32741"
                           xFract="0.74969313"
                           y3="0.0125"
                           yFract="0.00148104"
                           z3="4.18822"
                           zFract="0.18848875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01285"
                           xFract="-0.00152251"
                           y3="2.09288"
                           yFract="0.24797156"
                           z3="4.17147"
                           zFract="0.18773492"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10388"
                           xFract="0.24927488"
                           y3="4.2218"
                           yFract="0.50021327"
                           z3="8.47309"
                           zFract="0.38132718"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32664"
                           xFract="0.7496019"
                           y3="2.12126"
                           yFract="0.25133412"
                           z3="6.36159"
                           zFract="0.28630018"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33957"
                           xFract="0.75113389"
                           y3="4.26993"
                           yFract="0.50591588"
                           z3="8.47342"
                           zFract="0.38134203"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07728"
                           xFract="0.24612322"
                           y3="6.32051"
                           yFract="0.74887559"
                           z3="6.35702"
                           zFract="0.28609451"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00191"
                           xFract="-0.0002263"
                           y3="-0.04168"
                           yFract="-0.00493839"
                           z3="6.33388"
                           zFract="0.28505311"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a15 a68" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a75" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a35" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a73" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a67" 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">0.007 0.004 0.009 -0.000 0.004 -0.000 0.004 0.000 0.001 0.006 0.003 0.001 -0.001 0.002 -0.001 0.001 -0.001 0.002 -0.000 0.001 0.003 0.002 -0.002 -0.001 -0.004 -0.003 0.006 -0.003 0.002 -0.002 0.009 -0.006 0.009 -0.005 0.000 -0.003 0.002 0.004 0.008 -0.004 0.007 0.005 0.013 0.008 0.007 0.004 0.002 0.003 0.008 0.005 0.012 0.006 0.014 0.005 0.008 0.008 0.004 0.001 0.005 -0.000 0.009 0.002 0.008 0.009 0.001 0.009 0.003 0.008 0.004 0.002 0.013 -0.000 0.001 0.004 0.001 0.005 -0.001 0.008 0.003 -0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.012 0.005 0.014 0.002 -0.002 -0.002 0.004 -0.002 -0.003 0.010 0.004 0.004 -0.001 0.004 -0.001 0.001 -0.002 0.004 -0.000 0.003 0.000 0.002 0.000 0.001 -0.002 -0.001 0.002 -0.002 0.002 -0.001 0.012 -0.001 0.010 0.005 0.002 0.005 0.003 0.006 0.007 -0.004 0.137 0.078 0.162 0.145 0.089 0.067 0.006 0.049 0.195 0.070 0.216 0.082 0.158 0.093 0.093 0.074 0.046 0.005 0.094 -0.001 0.174 0.034 0.113 0.092 -0.023 0.122 0.038 0.064 0.061 0.006 0.202 0.010 0.002 0.032 -0.011 0.026 -0.035 0.044 0.057 -0.051</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.263 1.543 1.356 -0.566 0.955 1.541 1.529 0.944 0.949 1.485 0.002 0.002 -0.001 0.001 -0.001 0.000 -0.001 0.002 -0.000 0.002 -0.441 -0.391 0.366 0.187 0.559 0.482 -0.003 0.507 -0.471 0.043 0.007 -0.004 0.008 0.019 0.002 0.017 0.004 0.006 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">1.282 1.552 1.379 -0.565 0.956 1.539 1.536 0.942 0.947 1.502 0.008 0.008 -0.002 0.007 -0.003 0.003 -0.004 0.008 -0.001 0.005 -0.439 -0.387 0.364 0.187 0.553 0.477 0.006 0.502 -0.467 0.040 0.028 -0.011 0.027 0.019 0.004 0.019 0.010 0.015 0.018 -0.015 0.144 0.083 0.175 0.153 0.097 0.071 0.008 0.051 0.203 0.075 0.228 0.087 0.172 0.097 0.101 0.082 0.050 0.006 0.099 -0.001 0.183 0.037 0.121 0.100 -0.023 0.131 0.040 0.072 0.065 0.007 0.215 0.010 0.003 0.036 -0.010 0.032 -0.035 0.052 0.060 -0.054</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.261</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.916</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.895</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.072</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.40945108</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.40207158</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.40576133</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5900</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1047001E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.01254"
                        xFract="0.00148578"
                        y3="6.31828"
                        yFract="0.74861137"
                        z3="4.15324"
                        zFract="0.18691449"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.19304"
                        xFract="0.49680569"
                        y3="2.11202"
                        yFract="0.25023934"
                        z3="4.23308"
                        zFract="0.19050765"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.10209"
                        xFract="0.2490628"
                        y3="4.21989"
                        yFract="0.49998697"
                        z3="4.21038"
                        zFract="0.18948605"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.01147"
                        xFract="-0.001359"
                        y3="4.23561"
                        yFract="0.50184953"
                        z3="6.30794"
                        zFract="0.28388569"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.12761"
                        xFract="0.25208649"
                        y3="0.00612"
                        yFract="0.00072512"
                        z3="8.40741"
                        zFract="0.37837129"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.35839"
                        xFract="0.75336374"
                        y3="-0.04134"
                        yFract="-0.0048981"
                        z3="8.44592"
                        zFract="0.38010441"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.19804"
                        xFract="0.4973981"
                        y3="2.10327"
                        yFract="0.24920261"
                        z3="8.4416"
                        zFract="0.37990999"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.22535"
                        xFract="0.50063389"
                        y3="6.33747"
                        yFract="0.75088507"
                        z3="8.43159"
                        zFract="0.3794595"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.31489"
                        xFract="0.74820972"
                        y3="4.22837"
                        yFract="0.50099171"
                        z3="4.20579"
                        zFract="0.18927948"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.22648"
                        xFract="0.50076777"
                        y3="0.00659"
                        yFract="0.00078081"
                        z3="6.30806"
                        zFract="0.28389109"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="2.1061"
                        xFract="0.24953791"
                        y3="0.02152"
                        yFract="0.00254976"
                        z3="4.18964"
                        zFract="0.18855266"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-0.01063"
                        xFract="-0.00125948"
                        y3="6.33907"
                        yFract="0.75107464"
                        z3="8.64888"
                        zFract="0.38923852"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.20214"
                        xFract="0.49788389"
                        y3="4.22028"
                        yFract="0.50003318"
                        z3="6.34746"
                        zFract="0.28566427"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.33722"
                        xFract="0.75085545"
                        y3="6.33261"
                        yFract="0.75030924"
                        z3="6.35362"
                        zFract="0.28594149"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.11708"
                        xFract="0.25083886"
                        y3="2.11538"
                        yFract="0.25063744"
                        z3="6.34346"
                        zFract="0.28548425"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.23734"
                        xFract="0.5020545"
                        y3="6.3556"
                        yFract="0.75303318"
                        z3="4.2207"
                        zFract="0.1899505"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.32624"
                        xFract="0.7495545"
                        y3="0.01219"
                        yFract="0.00144431"
                        z3="4.19176"
                        zFract="0.18864806"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-0.01593"
                        xFract="-0.00188744"
                        y3="2.09332"
                        yFract="0.2480237"
                        z3="4.17325"
                        zFract="0.18781503"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.10391"
                        xFract="0.24927844"
                        y3="4.22211"
                        yFract="0.50025"
                        z3="8.47176"
                        zFract="0.38126733"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.32612"
                        xFract="0.74954028"
                        y3="2.12245"
                        yFract="0.25147512"
                        z3="6.36599"
                        zFract="0.2864982"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.33971"
                        xFract="0.75115047"
                        y3="4.27255"
                        yFract="0.5062263"
                        z3="8.4772"
                        zFract="0.38151215"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.07942"
                        xFract="0.24637678"
                        y3="6.31987"
                        yFract="0.74879976"
                        z3="6.35784"
                        zFract="0.28613141"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="-0.00212"
                        xFract="-0.00025118"
                        y3="-0.04052"
                        yFract="-0.00480095"
                        z3="6.3327"
                        zFract="0.2850"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="0.02257"
                        xFract="0.00267417"
                        y3="2.10797"
                        yFract="0.24975948"
                        z3="8.48774"
                        zFract="0.3819865"/>
                  <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="-0.03643"
                        xFract="-0.00431635"
                        y3="2.19839"
                        yFract="0.26047275"
                        z3="6.20235"
                        zFract="0.27913366"/>
                  <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="2.11865"
                        xFract="0.25102488"
                        y3="0.00468"
                        yFract="0.0005545"
                        z3="6.33681"
                        zFract="0.28518497"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
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      </module>
   </module>
</module>
