<?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="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a21"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a26"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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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="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
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                        xFract="0.0000"
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                        yFract="0.2500"
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                        zFract="0.18991"/>
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                        xFract="0.2500"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a48" order="S"/>
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                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
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                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
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                  <bond atomRefs2="a38 a51" order="S"/>
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                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
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                  <bond atomRefs2="a40 a72" order="S"/>
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                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a40 a70" 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>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           xFract="0.2500"
                           y3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           z3="4.2198"
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                           id="a50"
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="8.4396"
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                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" 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 a64" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2211"
                           xFract="0.50013033"
                           y3="6.33184"
                           yFract="0.75021801"
                           z3="4.2296"
                           zFract="0.19035104"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23323"
                           xFract="0.50156754"
                           y3="0.00007"
                           yFract="0.00000829"
                           z3="6.34028"
                           zFract="0.28534113"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23766"
                           xFract="0.50209242"
                           y3="2.11562"
                           yFract="0.25066588"
                           z3="8.41302"
                           zFract="0.37862376"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11092"
                           xFract="0.250109"
                           y3="4.22619"
                           yFract="0.50073341"
                           z3="4.20875"
                           zFract="0.18941269"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="-0.00733"
                           yFract="-0.00086848"
                           z3="4.21479"
                           zFract="0.18968452"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20897"
                           xFract="0.49869313"
                           y3="2.11127"
                           yFract="0.25015047"
                           z3="4.22861"
                           zFract="0.19030648"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09631"
                           xFract="0.24837796"
                           y3="0.01052"
                           yFract="0.00124645"
                           z3="8.43708"
                           zFract="0.37970657"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00212"
                           xFract="-0.00025118"
                           y3="6.3298"
                           yFract="0.7499763"
                           z3="4.22973"
                           zFract="0.19035689"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34467"
                           xFract="0.75173815"
                           y3="2.11504"
                           yFract="0.25059716"
                           z3="6.35068"
                           zFract="0.28580918"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.01425"
                           xFract="-0.00168839"
                           y3="0.00413"
                           yFract="0.00048934"
                           z3="6.34831"
                           zFract="0.28570252"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10709"
                           xFract="0.24965521"
                           y3="6.31936"
                           yFract="0.74873934"
                           z3="6.32664"
                           zFract="0.28472727"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32979"
                           xFract="0.74997512"
                           y3="4.22185"
                           yFract="0.50021919"
                           z3="4.23146"
                           zFract="0.19043474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34191"
                           xFract="0.75141114"
                           y3="0.00722"
                           yFract="0.00085545"
                           z3="8.49323"
                           zFract="0.38223357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22628"
                           xFract="0.50074408"
                           y3="4.22091"
                           yFract="0.50010782"
                           z3="6.34753"
                           zFract="0.28566742"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33079"
                           xFract="0.7500936"
                           y3="-0.00211"
                           yFract="-0.00025"
                           z3="4.23248"
                           zFract="0.19048065"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01169"
                           xFract="-0.00138507"
                           y3="2.11054"
                           yFract="0.25006398"
                           z3="8.49965"
                           zFract="0.3825225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34132"
                           xFract="0.75134123"
                           y3="4.2121"
                           yFract="0.49906398"
                           z3="8.49197"
                           zFract="0.38217687"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00591"
                           xFract="-0.00070024"
                           y3="6.33102"
                           yFract="0.75012085"
                           z3="8.50858"
                           zFract="0.38292439"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00714"
                           xFract="-0.00084597"
                           y3="4.22046"
                           yFract="0.5000545"
                           z3="6.36811"
                           zFract="0.28659361"/>
                     <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="2.09591"
                           xFract="0.24833057"
                           y3="4.21363"
                           yFract="0.49924526"
                           z3="8.46903"
                           zFract="0.38114446"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34475"
                           xFract="0.75174763"
                           y3="6.33062"
                           yFract="0.75007346"
                           z3="6.3582"
                           zFract="0.28614761"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09113"
                           xFract="0.24776422"
                           y3="2.11006"
                           yFract="0.25000711"
                           z3="6.34448"
                           zFract="0.28553015"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00212"
                           xFract="0.00025118"
                           y3="2.10544"
                           yFract="0.24945972"
                           z3="4.23668"
                           zFract="0.19066967"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23784"
                           xFract="0.50211374"
                           y3="6.32838"
                           yFract="0.74980806"
                           z3="8.46151"
                           zFract="0.38080603"/>
                     <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="-0.03219"
                           xFract="-0.00381398"
                           y3="2.08678"
                           yFract="0.24724882"
                           z3="6.26812"
                           zFract="0.28209361"/>
                     <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="2.1193"
                           xFract="0.2511019"
                           y3="-0.04254"
                           yFract="-0.00504028"
                           z3="6.31359"
                           zFract="0.28413996"/>
                     <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="0.06211"
                           xFract="0.007359"
                           y3="-0.03957"
                           yFract="-0.00468839"
                           z3="4.21814"
                           zFract="0.18983528"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00811"
                           xFract="0.0009609"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="8.43611"
                           zFract="0.37966292"/>
                     <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="2.15166"
                           xFract="0.25493602"
                           y3="2.10556"
                           yFract="0.24947393"
                           z3="4.21371"
                           zFract="0.18963591"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13401"
                           xFract="0.25284479"
                           y3="2.10313"
                           yFract="0.24918602"
                           z3="8.4780"
                           zFract="0.38154815"/>
                     <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="4.25568"
                           xFract="0.50422749"
                           y3="2.06602"
                           yFract="0.2447891"
                           z3="6.33944"
                           zFract="0.28530333"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.30536"
                           xFract="0.74708057"
                           y3="0.0363"
                           yFract="0.00430095"
                           z3="6.25722"
                           zFract="0.28160306"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49232938"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="4.21381"
                           zFract="0.18964041"/>
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                           xFract="0.49975237"
                           y3="0.03168"
                           yFract="0.00375355"
                           z3="8.43656"
                           zFract="0.37968317"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.27891"
                           xFract="0.74394668"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="4.21719"
                           zFract="0.18979253"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30652"
                           xFract="0.74721801"
                           y3="2.11115"
                           yFract="0.25013626"
                           z3="8.42641"
                           zFract="0.37922637"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.04001"
                           xFract="0.00474052"
                           y3="6.35844"
                           yFract="0.75336967"
                           z3="6.21451"
                           zFract="0.27968092"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.13136"
                           xFract="0.25253081"
                           y3="4.2561"
                           yFract="0.50427725"
                           z3="6.25677"
                           zFract="0.28158281"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.04829"
                           xFract="0.00572156"
                           y3="4.25813"
                           yFract="0.50451777"
                           z3="4.2001"
                           zFract="0.1890234"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22212"
                           xFract="0.50025118"
                           y3="6.33354"
                           yFract="0.75041943"
                           z3="4.23866"
                           zFract="0.19075878"/>
                     <atom elementType="Ni"
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                           x3="4.24546"
                           xFract="0.50301659"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="6.35016"
                           zFract="0.28578578"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25399"
                           xFract="0.50402725"
                           y3="2.12082"
                           yFract="0.25128199"
                           z3="8.38844"
                           zFract="0.37751755"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11176"
                           xFract="0.25020853"
                           y3="4.23191"
                           yFract="0.50141114"
                           z3="4.19853"
                           zFract="0.18895275"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10985"
                           xFract="0.24998223"
                           y3="-0.01412"
                           yFract="-0.00167299"
                           z3="4.21016"
                           zFract="0.18947615"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19877"
                           xFract="0.4974846"
                           y3="2.11244"
                           yFract="0.2502891"
                           z3="4.23676"
                           zFract="0.19067327"/>
                     <atom elementType="Mg"
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                           x3="2.08365"
                           xFract="0.24687796"
                           y3="0.02025"
                           yFract="0.00239929"
                           z3="8.43475"
                           zFract="0.37960171"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00408"
                           xFract="-0.00048341"
                           y3="6.32961"
                           yFract="0.74995379"
                           z3="4.23892"
                           zFract="0.19077048"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35824"
                           xFract="0.75334597"
                           y3="2.11971"
                           yFract="0.25115047"
                           z3="6.37019"
                           zFract="0.28668722"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02742"
                           xFract="-0.00324882"
                           y3="0.00794"
                           yFract="0.00094076"
                           z3="6.36563"
                           zFract="0.286482"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10439"
                           xFract="0.24933531"
                           y3="6.30952"
                           yFract="0.74757346"
                           z3="6.32392"
                           zFract="0.28460486"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32959"
                           xFract="0.74995142"
                           y3="4.22357"
                           yFract="0.50042299"
                           z3="4.24224"
                           zFract="0.19091989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="6.35293"
                           xFract="0.75271682"
                           y3="0.0139"
                           yFract="0.00164692"
                           z3="8.54281"
                           zFract="0.3844649"/>
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                           id="a24"
                           x3="4.23209"
                           xFract="0.50143246"
                           y3="4.22175"
                           yFract="0.50020735"
                           z3="6.36412"
                           zFract="0.28641404"/>
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                           id="a25"
                           x3="6.33152"
                           xFract="0.75018009"
                           y3="-0.00405"
                           yFract="-0.00047986"
                           z3="4.2442"
                           zFract="0.1910081"/>
                     <atom elementType="Cu"
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                           xFract="-0.00266706"
                           y3="2.11104"
                           yFract="0.25012322"
                           z3="8.55517"
                           zFract="0.38502115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35179"
                           xFract="0.75258175"
                           y3="4.20479"
                           yFract="0.49819787"
                           z3="8.54039"
                           zFract="0.38435599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.01137"
                           xFract="-0.00134716"
                           y3="6.33196"
                           yFract="0.75023223"
                           z3="8.57236"
                           zFract="0.38579478"/>
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                           x3="-0.01375"
                           xFract="-0.00162915"
                           y3="4.22089"
                           yFract="0.50010545"
                           z3="6.40373"
                           zFract="0.28819667"/>
                     <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"
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                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
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                     <bond atomRefs2="a38 a71" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
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                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21582"
                           xFract="0.49950474"
                           y3="6.33217"
                           yFract="0.75025711"
                           z3="4.22594"
                           zFract="0.19018632"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23182"
                           xFract="0.50140047"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="6.34013"
                           zFract="0.28533438"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24738"
                           xFract="0.50324408"
                           y3="2.11662"
                           yFract="0.25078436"
                           z3="8.4029"
                           zFract="0.37816832"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11186"
                           xFract="0.25022038"
                           y3="4.23775"
                           yFract="0.50210308"
                           z3="4.19068"
                           zFract="0.18859946"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11042"
                           xFract="0.25004976"
                           y3="-0.01948"
                           yFract="-0.00230806"
                           z3="4.21307"
                           zFract="0.18960711"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20325"
                           xFract="0.4980154"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="4.23554"
                           zFract="0.19061836"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09268"
                           xFract="0.24794787"
                           y3="0.01469"
                           yFract="0.00174052"
                           z3="8.43265"
                           zFract="0.3795072"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0023"
                           xFract="0.00027251"
                           y3="6.3302"
                           yFract="0.7500237"
                           z3="4.20446"
                           zFract="0.18921962"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35317"
                           xFract="0.75274526"
                           y3="2.11965"
                           yFract="0.25114336"
                           z3="6.35322"
                           zFract="0.28592349"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.02143"
                           xFract="-0.0025391"
                           y3="-0.00448"
                           yFract="-0.00053081"
                           z3="6.35019"
                           zFract="0.28578713"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0939"
                           xFract="0.24809242"
                           y3="6.31835"
                           yFract="0.74861967"
                           z3="6.32412"
                           zFract="0.28461386"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32897"
                           xFract="0.74987796"
                           y3="4.2188"
                           yFract="0.49985782"
                           z3="4.21889"
                           zFract="0.18986904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34766"
                           xFract="0.75209242"
                           y3="0.01757"
                           yFract="0.00208175"
                           z3="8.53376"
                           zFract="0.38405761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23007"
                           xFract="0.50119313"
                           y3="4.22166"
                           yFract="0.50019668"
                           z3="6.35502"
                           zFract="0.2860045"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32964"
                           xFract="0.74995735"
                           y3="0.00203"
                           yFract="0.00024052"
                           z3="4.2161"
                           zFract="0.18974347"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02056"
                           xFract="-0.00243602"
                           y3="2.10839"
                           yFract="0.24980924"
                           z3="8.54715"
                           zFract="0.38466022"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34437"
                           xFract="0.75170261"
                           y3="4.20088"
                           yFract="0.4977346"
                           z3="8.53674"
                           zFract="0.38419172"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.0040"
                           xFract="-0.00047393"
                           y3="6.33553"
                           yFract="0.75065521"
                           z3="8.55289"
                           zFract="0.38491854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01298"
                           xFract="-0.00153791"
                           y3="4.2300"
                           yFract="0.50118483"
                           z3="6.38083"
                           zFract="0.28716607"/>
                     <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="2.08884"
                           xFract="0.24749289"
                           y3="4.21157"
                           yFract="0.49900118"
                           z3="8.4881"
                           zFract="0.3820027"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36937"
                           xFract="0.75466469"
                           y3="6.32775"
                           yFract="0.74973341"
                           z3="6.37895"
                           zFract="0.28708146"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07364"
                           xFract="0.24569194"
                           y3="2.11141"
                           yFract="0.25016706"
                           z3="6.3561"
                           zFract="0.28605311"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00166"
                           xFract="0.00019668"
                           y3="2.10383"
                           yFract="0.24926896"
                           z3="4.23005"
                           zFract="0.19037129"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24332"
                           xFract="0.50276303"
                           y3="6.32831"
                           yFract="0.74979976"
                           z3="8.47449"
                           zFract="0.38139019"/>
                     <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="-0.03578"
                           xFract="-0.00423934"
                           y3="2.06693"
                           yFract="0.24489692"
                           z3="6.23931"
                           zFract="0.28079703"/>
                     <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="2.13512"
                           xFract="0.2529763"
                           y3="-0.04347"
                           yFract="-0.00515047"
                           z3="6.31065"
                           zFract="0.28400765"/>
                     <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="0.1162"
                           xFract="0.01376777"
                           y3="-0.04556"
                           yFract="-0.0053981"
                           z3="4.2031"
                           zFract="0.18915842"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00528"
                           xFract="0.00062559"
                           y3="0.01478"
                           yFract="0.00175118"
                           z3="8.43945"
                           zFract="0.37981323"/>
                     <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="2.16537"
                           xFract="0.25656043"
                           y3="2.09957"
                           yFract="0.24876422"
                           z3="4.2215"
                           zFract="0.1899865"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1472"
                           xFract="0.25440758"
                           y3="2.11024"
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" 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 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22072"
                           xFract="0.50008531"
                           y3="6.33271"
                           yFract="0.75032109"
                           z3="4.22435"
                           zFract="0.19011476"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23543"
                           xFract="0.5018282"
                           y3="-0.00316"
                           yFract="-0.00037441"
                           z3="6.32924"
                           zFract="0.28484428"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24687"
                           xFract="0.50318365"
                           y3="2.11541"
                           yFract="0.250641"
                           z3="8.40717"
                           zFract="0.37836049"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11709"
                           xFract="0.25084005"
                           y3="4.23051"
                           yFract="0.50124526"
                           z3="4.17685"
                           zFract="0.18797705"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11536"
                           xFract="0.25063507"
                           y3="-0.01041"
                           yFract="-0.00123341"
                           z3="4.20693"
                           zFract="0.18933078"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18613"
                           xFract="0.49598697"
                           y3="2.11129"
                           yFract="0.25015284"
                           z3="4.24431"
                           zFract="0.19101305"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09984"
                           xFract="0.24879621"
                           y3="0.02031"
                           yFract="0.0024064"
                           z3="8.42918"
                           zFract="0.37935104"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00708"
                           xFract="0.00083886"
                           y3="6.33294"
                           yFract="0.75034834"
                           z3="4.18064"
                           zFract="0.18814761"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36126"
                           xFract="0.75370379"
                           y3="2.12198"
                           yFract="0.25141943"
                           z3="6.34334"
                           zFract="0.28547885"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.03285"
                           xFract="-0.00389218"
                           y3="-0.00583"
                           yFract="-0.00069076"
                           z3="6.33807"
                           zFract="0.28524167"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.0863"
                           xFract="0.24719194"
                           y3="6.31426"
                           yFract="0.74813507"
                           z3="6.32273"
                           zFract="0.28455131"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3236"
                           xFract="0.74924171"
                           y3="4.22021"
                           yFract="0.50002488"
                           z3="4.18551"
                           zFract="0.18836679"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34786"
                           xFract="0.75211611"
                           y3="0.02563"
                           yFract="0.00303673"
                           z3="8.57175"
                           zFract="0.38576733"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23349"
                           xFract="0.50159834"
                           y3="4.22741"
                           yFract="0.50087796"
                           z3="6.35432"
                           zFract="0.285973"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32223"
                           xFract="0.74907938"
                           y3="0.00332"
                           yFract="0.00039336"
                           z3="4.17897"
                           zFract="0.18807246"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02598"
                           xFract="-0.0030782"
                           y3="2.1068"
                           yFract="0.24962085"
                           z3="8.59558"
                           zFract="0.38683978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3405"
                           xFract="0.75124408"
                           y3="4.19025"
                           yFract="0.49647512"
                           z3="8.5898"
                           zFract="0.38657966"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00026"
                           xFract="-0.00003081"
                           y3="6.34223"
                           yFract="0.75144905"
                           z3="8.59945"
                           zFract="0.38701395"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02021"
                           xFract="-0.00239455"
                           y3="4.23635"
                           yFract="0.5019372"
                           z3="6.37727"
                           zFract="0.28700585"/>
                     <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="2.08502"
                           xFract="0.24704028"
                           y3="4.20966"
                           yFract="0.49877488"
                           z3="8.5047"
                           zFract="0.38274977"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39203"
                           xFract="0.75734953"
                           y3="6.32146"
                           yFract="0.74898815"
                           z3="6.40281"
                           zFract="0.28815527"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.04655"
                           xFract="0.24248223"
                           y3="2.12405"
                           yFract="0.25166469"
                           z3="6.36502"
                           zFract="0.28645455"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00837"
                           xFract="0.00099171"
                           y3="2.10503"
                           yFract="0.24941114"
                           z3="4.21182"
                           zFract="0.18955086"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24725"
                           xFract="0.50322867"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="8.47867"
                           zFract="0.38157831"/>
                     <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="-0.03432"
                           xFract="-0.00406635"
                           y3="2.04882"
                           yFract="0.24275118"
                           z3="6.23216"
                           zFract="0.28047525"/>
                     <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="2.14822"
                           xFract="0.25452844"
                           y3="-0.03474"
                           yFract="-0.00411611"
                           z3="6.32696"
                           zFract="0.28474167"/>
                     <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="0.16721"
                           xFract="0.01981161"
                           y3="-0.04138"
                           yFract="-0.00490284"
                           z3="4.17852"
                           zFract="0.18805221"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00238"
                           xFract="-0.00028199"
                           y3="0.02823"
                           yFract="0.00334479"
                           z3="8.45161"
                           zFract="0.38036049"/>
                     <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="2.15478"
                           xFract="0.25530569"
                           y3="2.0855"
                           yFract="0.24709716"
                           z3="4.22688"
                           zFract="0.19022862"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15411"
                           xFract="0.2552263"
                           y3="2.12557"
                           yFract="0.25184479"
                           z3="8.49982"
                           zFract="0.38253015"/>
                     <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="4.24916"
                           xFract="0.50345498"
                           y3="1.96247"
                           yFract="0.23252014"
                           z3="6.34606"
                           zFract="0.28560126"/>
                     <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="6.2680"
                           xFract="0.74265403"
                           y3="0.0151"
                           yFract="0.0017891"
                           z3="6.1691"
                           zFract="0.27763726"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.04579"
                           xFract="0.479359"
                           y3="-0.00142"
                           yFract="-0.00016825"
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                           zFract="0.18927723"/>
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                           xFract="0.50327844"
                           y3="0.05072"
                           yFract="0.00600948"
                           z3="8.42846"
                           zFract="0.37931863"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.25272"
                           xFract="0.7408436"
                           y3="2.10639"
                           yFract="0.24957227"
                           z3="4.19168"
                           zFract="0.18864446"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30555"
                           xFract="0.74710308"
                           y3="2.1168"
                           yFract="0.25080569"
                           z3="8.4416"
                           zFract="0.37990999"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.01697"
                           xFract="0.00201066"
                           y3="6.39101"
                           yFract="0.75722867"
                           z3="6.20241"
                           zFract="0.27913636"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.17066"
                           xFract="0.2571872"
                           y3="4.24599"
                           yFract="0.50307938"
                           z3="6.20413"
                           zFract="0.27921377"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.18335"
                           xFract="0.02172393"
                           y3="4.25927"
                           yFract="0.50465284"
                           z3="4.19113"
                           zFract="0.18861971"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.02885"
                           xFract="-0.00341825"
                           y3="4.19753"
                           yFract="0.49733768"
                           z3="8.47651"
                           zFract="0.3814811"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.13395"
                           xFract="0.25283768"
                           y3="6.35397"
                           yFract="0.75284005"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
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                     <bond atomRefs2="a37 a65" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22388"
                           xFract="0.50045972"
                           y3="6.33292"
                           yFract="0.75034597"
                           z3="4.22592"
                           zFract="0.19018542"/>
                     <atom elementType="Ni"
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                           x3="4.23806"
                           xFract="0.50213981"
                           y3="-0.00451"
                           yFract="-0.00053436"
                           z3="6.32715"
                           zFract="0.28475023"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24518"
                           xFract="0.50298341"
                           y3="2.11524"
                           yFract="0.25062085"
                           z3="8.40926"
                           zFract="0.37845455"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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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="a7"
                           x3="2.11835"
                           xFract="0.25098934"
                           y3="4.22533"
                           yFract="0.50063152"
                           z3="4.17771"
                           zFract="0.18801575"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11659"
                           xFract="0.25078081"
                           y3="-0.00463"
                           yFract="-0.00054858"
                           z3="4.2053"
                           zFract="0.18925743"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18214"
                           xFract="0.49551422"
                           y3="2.11106"
                           yFract="0.25012559"
                           z3="4.24535"
                           zFract="0.19105986"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10182"
                           xFract="0.24903081"
                           y3="0.02149"
                           yFract="0.00254621"
                           z3="8.42939"
                           zFract="0.37936049"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00684"
                           xFract="0.00081043"
                           y3="6.33357"
                           yFract="0.75042299"
                           z3="4.1828"
                           zFract="0.18824482"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.36214"
                           xFract="0.75380806"
                           y3="2.12162"
                           yFract="0.25137678"
                           z3="6.34159"
                           zFract="0.28540009"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.03504"
                           xFract="-0.00415166"
                           y3="-0.00312"
                           yFract="-0.00036967"
                           z3="6.33569"
                           zFract="0.28513456"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.08808"
                           xFract="0.24740284"
                           y3="6.3125"
                           yFract="0.74792654"
                           z3="6.32288"
                           zFract="0.28455806"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32232"
                           xFract="0.74909005"
                           y3="4.22174"
                           yFract="0.50020616"
                           z3="4.18108"
                           zFract="0.18816742"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34713"
                           xFract="0.75202962"
                           y3="0.02526"
                           yFract="0.00299289"
                           z3="8.5743"
                           zFract="0.38588209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2338"
                           xFract="0.50163507"
                           y3="4.22887"
                           yFract="0.50105095"
                           z3="6.35331"
                           zFract="0.28592754"/>
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                           id="a25"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="0.00218"
                           yFract="0.00025829"
                           z3="4.17478"
                           zFract="0.18788389"/>
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                           id="a26"
                           x3="-0.02572"
                           xFract="-0.00304739"
                           y3="2.10708"
                           yFract="0.24965403"
                           z3="8.59945"
                           zFract="0.38701395"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33943"
                           xFract="0.7511173"
                           y3="4.19011"
                           yFract="0.49645853"
                           z3="8.59516"
                           zFract="0.38682088"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00033"
                           xFract="-0.0000391"
                           y3="6.34278"
                           yFract="0.75151422"
                           z3="8.60458"
                           zFract="0.38724482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02102"
                           xFract="-0.00249052"
                           y3="4.23515"
                           yFract="0.50179502"
                           z3="6.3756"
                           zFract="0.28693069"/>
                     <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="2.08496"
                           xFract="0.24703318"
                           y3="4.20923"
                           yFract="0.49872393"
                           z3="8.50592"
                           zFract="0.38280468"/>
                     <atom elementType="Zn"
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                           x3="6.39191"
                           xFract="0.75733531"
                           y3="6.32065"
                           yFract="0.74889218"
                           z3="6.40547"
                           zFract="0.28827498"/>
                     <atom elementType="Zn"
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                           xFract="0.24203791"
                           y3="2.1272"
                           yFract="0.25203791"
                           z3="6.36516"
                           zFract="0.28646085"/>
                     <atom elementType="Zn"
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                           x3="0.01059"
                           xFract="0.00125474"
                           y3="2.10548"
                           yFract="0.24946445"
                           z3="4.21025"
                           zFract="0.1894802"/>
                     <atom elementType="Zn"
                           id="a36"
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                     <bond atomRefs2="a26 a67" order="S"/>
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                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22154"
                           xFract="0.50018246"
                           y3="6.33276"
                           yFract="0.75032701"
                           z3="4.23264"
                           zFract="0.19048785"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23355"
                           xFract="0.50160545"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="6.32748"
                           zFract="0.28476508"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24579"
                           xFract="0.50305569"
                           y3="2.11464"
                           yFract="0.25054976"
                           z3="8.40738"
                           zFract="0.37836994"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10889"
                           xFract="0.24986848"
                           y3="4.23246"
                           yFract="0.5014763"
                           z3="4.18136"
                           zFract="0.18818002"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10884"
                           xFract="0.24986256"
                           y3="-0.01156"
                           yFract="-0.00136967"
                           z3="4.20554"
                           zFract="0.18926823"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1823"
                           xFract="0.49553318"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="4.24702"
                           zFract="0.19113501"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10726"
                           xFract="0.24967536"
                           y3="0.02196"
                           yFract="0.0026019"
                           z3="8.42725"
                           zFract="0.37926418"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01303"
                           xFract="0.00154384"
                           y3="6.33458"
                           yFract="0.75054265"
                           z3="4.19874"
                           zFract="0.1889622"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35284"
                           xFract="0.75270616"
                           y3="2.12372"
                           yFract="0.25162559"
                           z3="6.34027"
                           zFract="0.28534068"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.03474"
                           xFract="-0.00411611"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="6.33366"
                           zFract="0.2850432"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09371"
                           xFract="0.24806991"
                           y3="6.31711"
                           yFract="0.74847275"
                           z3="6.32025"
                           zFract="0.28443969"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.31833"
                           xFract="0.7486173"
                           y3="4.22703"
                           yFract="0.50083294"
                           z3="4.1746"
                           zFract="0.18787579"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34695"
                           xFract="0.75200829"
                           y3="0.02088"
                           yFract="0.00247393"
                           z3="8.5786"
                           zFract="0.38607561"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23612"
                           xFract="0.50190995"
                           y3="4.23202"
                           yFract="0.50142417"
                           z3="6.34788"
                           zFract="0.28568317"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3176"
                           xFract="0.74853081"
                           y3="-0.00186"
                           yFract="-0.00022038"
                           z3="4.16645"
                           zFract="0.187509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02323"
                           xFract="-0.00275237"
                           y3="2.10918"
                           yFract="0.24990284"
                           z3="8.60672"
                           zFract="0.38734113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33911"
                           xFract="0.75107938"
                           y3="4.19192"
                           yFract="0.49667299"
                           z3="8.60763"
                           zFract="0.38738209"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00072"
                           xFract="-0.00008531"
                           y3="6.34458"
                           yFract="0.75172749"
                           z3="8.61484"
                           zFract="0.38770657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.02692"
                           xFract="-0.00318957"
                           y3="4.23203"
                           yFract="0.50142536"
                           z3="6.37156"
                           zFract="0.28674887"/>
                     <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="2.08381"
                           xFract="0.24689692"
                           y3="4.21271"
                           yFract="0.49913626"
                           z3="8.50753"
                           zFract="0.38287714"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39102"
                           xFract="0.75722986"
                           y3="6.31467"
                           yFract="0.74818365"
                           z3="6.41906"
                           zFract="0.28888659"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.03734"
                           xFract="0.241391"
                           y3="2.13413"
                           yFract="0.252859"
                           z3="6.3709"
                           zFract="0.28671917"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00757"
                           xFract="0.00089692"
                           y3="2.10787"
                           yFract="0.24974763"
                           z3="4.21385"
                           zFract="0.18964221"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24905"
                           xFract="0.50344194"
                           y3="6.32557"
                           yFract="0.74947512"
                           z3="8.47451"
                           zFract="0.38139109"/>
                     <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="-0.04434"
                           xFract="-0.00525355"
                           y3="2.05732"
                           yFract="0.24375829"
                           z3="6.23658"
                           zFract="0.28067417"/>
                     <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="2.14595"
                           xFract="0.25425948"
                           y3="-0.03562"
                           yFract="-0.00422038"
                           z3="6.3427"
                           zFract="0.28545005"/>
                     <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="0.15971"
                           xFract="0.01892299"
                           y3="-0.03592"
                           yFract="-0.00425592"
                           z3="4.17772"
                           zFract="0.1880162"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00634"
                           xFract="-0.00075118"
                           y3="0.03154"
                           yFract="0.00373697"
                           z3="8.45904"
                           zFract="0.38069487"/>
                     <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="2.14237"
                           xFract="0.25383531"
                           y3="2.0726"
                           yFract="0.24556872"
                           z3="4.22117"
                           zFract="0.18997165"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14947"
                           xFract="0.25467654"
                           y3="2.12979"
                           yFract="0.25234479"
                           z3="8.50169"
                           zFract="0.38261431"/>
                     <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="4.24925"
                           xFract="0.50346564"
                           y3="1.93849"
                           yFract="0.22967891"
                           z3="6.34198"
                           zFract="0.28541764"/>
                     <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="6.2716"
                           xFract="0.74308057"
                           y3="0.0109"
                           yFract="0.00129147"
                           z3="6.14705"
                           zFract="0.27664491"/>
                     <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="4.06397"
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                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22151"
                           xFract="0.50017891"
                           y3="6.33333"
                           yFract="0.75039455"
                           z3="4.23358"
                           zFract="0.19053015"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23523"
                           xFract="0.5018045"
                           y3="0.00062"
                           yFract="0.00007346"
                           z3="6.32611"
                           zFract="0.28470342"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24939"
                           xFract="0.50348223"
                           y3="2.11513"
                           yFract="0.25060782"
                           z3="8.40384"
                           zFract="0.37821062"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.12333"
                           xFract="0.25157938"
                           y3="4.23491"
                           yFract="0.50176659"
                           z3="4.18389"
                           zFract="0.18829388"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11646"
                           xFract="0.2507654"
                           y3="-0.01176"
                           yFract="-0.00139336"
                           z3="4.20605"
                           zFract="0.18929118"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18109"
                           xFract="0.49538981"
                           y3="2.10728"
                           yFract="0.24967773"
                           z3="4.24455"
                           zFract="0.19102385"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10878"
                           xFract="0.24985545"
                           y3="0.02095"
                           yFract="0.00248223"
                           z3="8.4280"
                           zFract="0.37929793"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01474"
                           xFract="0.00174645"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="4.19978"
                           zFract="0.189009"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34746"
                           xFract="0.75206872"
                           y3="2.12371"
                           yFract="0.25162441"
                           z3="6.34138"
                           zFract="0.28539064"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.03512"
                           xFract="-0.00416114"
                           y3="-0.00299"
                           yFract="-0.00035427"
                           z3="6.33653"
                           zFract="0.28517237"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09708"
                           xFract="0.24846919"
                           y3="6.32016"
                           yFract="0.74883412"
                           z3="6.32247"
                           zFract="0.2845396"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.31631"
                           xFract="0.74837796"
                           y3="4.22924"
                           yFract="0.50109479"
                           z3="4.16685"
                           zFract="0.187527"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.34997"
                           xFract="0.75236611"
                           y3="0.01917"
                           yFract="0.00227133"
                           z3="8.58169"
                           zFract="0.38621467"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23609"
                           xFract="0.5019064"
                           y3="4.2328"
                           yFract="0.50151659"
                           z3="6.34192"
                           zFract="0.28541494"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3177"
                           xFract="0.74854265"
                           y3="-0.0041"
                           yFract="-0.00048578"
                           z3="4.16256"
                           zFract="0.18733393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02311"
                           xFract="-0.00273815"
                           y3="2.11006"
                           yFract="0.25000711"
                           z3="8.61032"
                           zFract="0.38750315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34097"
                           xFract="0.75129976"
                           y3="4.19113"
                           yFract="0.49657938"
                           z3="8.6157"
                           zFract="0.38774527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00005"
                           xFract="-0.00000592"
                           y3="6.34601"
                           yFract="0.75189692"
                           z3="8.62065"
                           zFract="0.38796805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03123"
                           xFract="-0.00370024"
                           y3="4.22977"
                           yFract="0.50115758"
                           z3="6.37255"
                           zFract="0.28679343"/>
                     <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="2.08169"
                           xFract="0.24664573"
                           y3="4.2166"
                           yFract="0.49959716"
                           z3="8.50638"
                           zFract="0.38282538"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39158"
                           xFract="0.75729621"
                           y3="6.31212"
                           yFract="0.74788152"
                           z3="6.42949"
                           zFract="0.28935599"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.03412"
                           xFract="0.24100948"
                           y3="2.13801"
                           yFract="0.25331872"
                           z3="6.37244"
                           zFract="0.28678848"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0027"
                           xFract="0.00031991"
                           y3="2.1086"
                           yFract="0.24983412"
                           z3="4.21648"
                           zFract="0.18976058"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2488"
                           xFract="0.50341232"
                           y3="6.32383"
                           yFract="0.74926896"
                           z3="8.47373"
                           zFract="0.38135599"/>
                     <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="-0.04854"
                           xFract="-0.00575118"
                           y3="2.06681"
                           yFract="0.2448827"
                           z3="6.23999"
                           zFract="0.28082763"/>
                     <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="2.14403"
                           xFract="0.25403199"
                           y3="-0.03128"
                           yFract="-0.00370616"
                           z3="6.34885"
                           zFract="0.28572682"/>
                     <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="0.14775"
                           xFract="0.01750592"
                           y3="-0.03498"
                           yFract="-0.00414455"
                           z3="4.18254"
                           zFract="0.18823312"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00875"
                           xFract="-0.00103673"
                           y3="0.03111"
                           yFract="0.00368602"
                           z3="8.46062"
                           zFract="0.38076598"/>
                     <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="2.14068"
                           xFract="0.25363507"
                           y3="2.06402"
                           yFract="0.24455213"
                           z3="4.22383"
                           zFract="0.19009136"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1469"
                           xFract="0.25437204"
                           y3="2.13116"
                           yFract="0.25250711"
                           z3="8.5040"
                           zFract="0.38271827"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                           xFract="0.50326659"
                           y3="1.93683"
                           yFract="0.22948223"
                           z3="6.34242"
                           zFract="0.28543744"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74338744"
                           y3="0.00978"
                           yFract="0.00115877"
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                           zFract="0.27641359"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.37963186"/>
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                           y3="2.1100"
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                           xFract="0.74777607"
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                           xFract="0.2500"
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                           xFract="0.02292062"
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                           xFract="0.5000"
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                           yFract="0.49223341"
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                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
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                     <bond atomRefs2="a39 a61" order="S"/>
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                     <bond atomRefs2="a40 a77" order="S"/>
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                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22499"
                           xFract="0.50059123"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="4.23192"
                           zFract="0.19045545"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23982"
                           xFract="0.50234834"
                           y3="0.00172"
                           yFract="0.00020379"
                           z3="6.32662"
                           zFract="0.28472637"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25226"
                           xFract="0.50382227"
                           y3="2.11525"
                           yFract="0.25062204"
                           z3="8.40031"
                           zFract="0.37805176"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.11636"
                           xFract="0.25075355"
                           y3="4.2331"
                           yFract="0.50155213"
                           z3="4.18698"
                           zFract="0.18843294"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11421"
                           xFract="0.25049882"
                           y3="-0.0065"
                           yFract="-0.00077014"
                           z3="4.20823"
                           zFract="0.18938929"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1795"
                           xFract="0.49520142"
                           y3="2.10462"
                           yFract="0.24936256"
                           z3="4.24206"
                           zFract="0.19091179"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10914"
                           xFract="0.2498981"
                           y3="0.0214"
                           yFract="0.00253555"
                           z3="8.4311"
                           zFract="0.37943744"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01503"
                           xFract="0.00178081"
                           y3="6.33513"
                           yFract="0.75060782"
                           z3="4.19771"
                           zFract="0.18891584"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34408"
                           xFract="0.75166825"
                           y3="2.12292"
                           yFract="0.25153081"
                           z3="6.34273"
                           zFract="0.2854514"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.03618"
                           xFract="-0.00428673"
                           y3="-0.00135"
                           yFract="-0.00015995"
                           z3="6.3407"
                           zFract="0.28536004"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09755"
                           xFract="0.24852488"
                           y3="6.32249"
                           yFract="0.74911019"
                           z3="6.32696"
                           zFract="0.28474167"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.31634"
                           xFract="0.74838152"
                           y3="4.22979"
                           yFract="0.50115995"
                           z3="4.16009"
                           zFract="0.18722277"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.35433"
                           xFract="0.7528827"
                           y3="0.01878"
                           yFract="0.00222512"
                           z3="8.58552"
                           zFract="0.38638704"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23674"
                           xFract="0.50198341"
                           y3="4.23199"
                           yFract="0.50142062"
                           z3="6.33649"
                           zFract="0.28517057"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32006"
                           xFract="0.74882227"
                           y3="-0.00566"
                           yFract="-0.00067062"
                           z3="4.16214"
                           zFract="0.18731503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02412"
                           xFract="-0.00285782"
                           y3="2.10995"
                           yFract="0.24999408"
                           z3="8.61285"
                           zFract="0.38761701"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34288"
                           xFract="0.75152607"
                           y3="4.18886"
                           yFract="0.49631043"
                           z3="8.62212"
                           zFract="0.3880342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00071"
                           xFract="0.00008412"
                           y3="6.34744"
                           yFract="0.75206635"
                           z3="8.6252"
                           zFract="0.38817282"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03423"
                           xFract="-0.00405569"
                           y3="4.22893"
                           yFract="0.50105806"
                           z3="6.37451"
                           zFract="0.28688164"/>
                     <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="2.07918"
                           xFract="0.24634834"
                           y3="4.21838"
                           yFract="0.49980806"
                           z3="8.50329"
                           zFract="0.38268632"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39408"
                           xFract="0.75759242"
                           y3="6.3107"
                           yFract="0.74771327"
                           z3="6.43902"
                           zFract="0.28978488"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.03248"
                           xFract="0.24081517"
                           y3="2.14011"
                           yFract="0.25356754"
                           z3="6.37263"
                           zFract="0.28679703"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00103"
                           xFract="-0.00012204"
                           y3="2.10931"
                           yFract="0.24991825"
                           z3="4.2177"
                           zFract="0.18981548"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.24952"
                           xFract="0.50349763"
                           y3="6.32251"
                           yFract="0.74911256"
                           z3="8.47533"
                           zFract="0.38142799"/>
                     <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="-0.0507"
                           xFract="-0.00600711"
                           y3="2.07694"
                           yFract="0.24608294"
                           z3="6.24453"
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                     <bond atomRefs2="a15 a55" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a16 a61" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a47" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
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                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
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                     <bond atomRefs2="a21 a79" order="S"/>
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                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" 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 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22699"
                           xFract="0.5008282"
                           y3="6.33527"
                           yFract="0.75062441"
                           z3="4.23209"
                           zFract="0.1904631"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24034"
                           xFract="0.50240995"
                           y3="0.00358"
                           yFract="0.00042417"
                           z3="6.32842"
                           zFract="0.28480738"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2515"
                           xFract="0.50373223"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="8.3998"
                           zFract="0.3780288"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1187"
                           xFract="0.25103081"
                           y3="4.23368"
                           yFract="0.50162085"
                           z3="4.18889"
                           zFract="0.1885189"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11031"
                           xFract="0.25003673"
                           y3="-0.00627"
                           yFract="-0.00074289"
                           z3="4.21285"
                           zFract="0.18959721"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18003"
                           xFract="0.49526422"
                           y3="2.10384"
                           yFract="0.24927014"
                           z3="4.24184"
                           zFract="0.19090189"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10989"
                           xFract="0.24998697"
                           y3="0.02419"
                           yFract="0.00286611"
                           z3="8.43449"
                           zFract="0.37959001"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01529"
                           xFract="0.00181161"
                           y3="6.33622"
                           yFract="0.75073697"
                           z3="4.20171"
                           zFract="0.18909586"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34266"
                           xFract="0.7515"
                           y3="2.12427"
                           yFract="0.25169076"
                           z3="6.34245"
                           zFract="0.28543879"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="-0.03708"
                           xFract="-0.00439336"
                           y3="-0.00018"
                           yFract="-0.00002133"
                           z3="6.34405"
                           zFract="0.2855108"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09773"
                           xFract="0.24854621"
                           y3="6.32451"
                           yFract="0.74934953"
                           z3="6.32996"
                           zFract="0.28487669"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.31649"
                           xFract="0.74839929"
                           y3="4.22916"
                           yFract="0.50108531"
                           z3="4.16027"
                           zFract="0.18723087"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.35661"
                           xFract="0.75315284"
                           y3="0.01897"
                           yFract="0.00224763"
                           z3="8.5898"
                           zFract="0.38657966"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23832"
                           xFract="0.50217062"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="6.33148"
                           zFract="0.28494509"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3220"
                           xFract="0.74905213"
                           y3="-0.0069"
                           yFract="-0.00081754"
                           z3="4.16536"
                           zFract="0.18745995"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.02498"
                           xFract="-0.00295972"
                           y3="2.10977"
                           yFract="0.24997275"
                           z3="8.61475"
                           zFract="0.38770252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34269"
                           xFract="0.75150355"
                           y3="4.18726"
                           yFract="0.49612085"
                           z3="8.62513"
                           zFract="0.38816967"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00091"
                           xFract="0.00010782"
                           y3="6.34814"
                           yFract="0.75214929"
                           z3="8.62855"
                           zFract="0.38832358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.03621"
                           xFract="-0.00429028"
                           y3="4.23038"
                           yFract="0.50122986"
                           z3="6.37634"
                           zFract="0.286964"/>
                     <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="2.07744"
                           xFract="0.24614218"
                           y3="4.21708"
                           yFract="0.49965403"
                           z3="8.49954"
                           zFract="0.38251755"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.39542"
                           xFract="0.75775118"
                           y3="6.30917"
                           yFract="0.74753199"
                           z3="6.44508"
                           zFract="0.29005761"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.03354"
                           xFract="0.24094076"
                           y3="2.14032"
                           yFract="0.25359242"
                           z3="6.37428"
                           zFract="0.28687129"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00297"
                           xFract="-0.0003519"
                           y3="2.10976"
                           yFract="0.24997156"
                           z3="4.21844"
                           zFract="0.18984878"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.25139"
                           xFract="0.50371919"
                           y3="6.32225"
                           yFract="0.74908175"
                           z3="8.47756"
                           zFract="0.38152835"/>
                     <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="-0.05213"
                           xFract="-0.00617654"
                           y3="2.08363"
                           yFract="0.24687559"
                           z3="6.24533"
                           zFract="0.28106796"/>
                     <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="2.14165"
                           xFract="0.25375"
                           y3="-0.0249"
                           yFract="-0.00295024"
                           z3="6.35479"
                           zFract="0.28599415"/>
                     <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="0.14584"
                           xFract="0.01727962"
                           y3="-0.03614"
                           yFract="-0.00428199"
                           z3="4.19443"
                           zFract="0.18876823"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01083"
                           xFract="-0.00128318"
                           y3="0.02957"
                           yFract="0.00350355"
                           z3="8.46228"
                           zFract="0.38084068"/>
                     <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="2.1421"
                           xFract="0.25380332"
                           y3="2.05544"
                           yFract="0.24353555"
                           z3="4.23157"
                           zFract="0.19043969"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14774"
                           xFract="0.25447156"
                           y3="2.13605"
                           yFract="0.25308649"
                           z3="8.50924"
                           zFract="0.3829541"/>
                     <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="4.24526"
                           xFract="0.50299289"
                           y3="1.9387"
                           yFract="0.22970379"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <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="6.27688"
                           xFract="0.74370616"
                           y3="0.00747"
                           yFract="0.00088507"
                           z3="6.14944"
                           zFract="0.27675248"/>
                     <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="4.06709"
                           xFract="0.4818827"
                           y3="0.00373"
                           yFract="0.00044194"
                           z3="4.20194"
                           zFract="0.18910621"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.2777"
                           xFract="0.50683649"
                           y3="0.04891"
                           yFract="0.00579502"
                           z3="8.43636"
                           zFract="0.37967417"/>
                     <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="6.25183"
                           xFract="0.74073815"
                           y3="2.11268"
                           yFract="0.25031754"
                           z3="4.18382"
                           zFract="0.18829073"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31106"
                           xFract="0.74775592"
                           y3="2.13183"
                           yFract="0.25258649"
                           z3="8.44732"
                           zFract="0.38016742"/>
                     <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="0.02222"
                           xFract="0.0026327"
                           y3="6.36556"
                           yFract="0.75421327"
                           z3="6.22626"
                           zFract="0.28020972"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.19966"
                           xFract="0.26062322"
                           y3="4.25528"
                           yFract="0.50418009"
                           z3="6.22624"
                           zFract="0.28020882"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.19636"
                           xFract="0.0232654"
                           y3="4.26391"
                           yFract="0.50520261"
                           z3="4.20271"
                           zFract="0.18914086"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.0480"
                           xFract="-0.0056872"
                           y3="4.19643"
                           yFract="0.49720735"
                           z3="8.48165"
                           zFract="0.38171242"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.13699"
                           xFract="0.25319787"
                           y3="6.39286"
                           yFract="0.75744787"
                           z3="4.20047"
                           zFract="0.18904005"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.17119"
                           xFract="0.25725"
                           y3="6.31483"
                           yFract="0.74820261"
                           z3="8.48026"
                           zFract="0.38164986"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.22256"
                           xFract="0.50030332"
                           y3="6.5093"
                           yFract="0.77124408"
                           z3="6.28907"
                           zFract="0.28303645"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.23909"
                           xFract="0.73922867"
                           y3="4.21674"
                           yFract="0.49961374"
                           z3="6.11882"
                           zFract="0.27537444"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.02874"
                           xFract="0.47733886"
                           y3="4.22689"
                           yFract="0.50081635"
                           z3="4.23995"
                           zFract="0.19081683"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.27801"
                           xFract="0.50687322"
                           y3="4.15225"
                           yFract="0.49197275"
                           z3="8.40977"
                           zFract="0.3784775"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.31436"
                           xFract="0.74814692"
                           y3="6.3303"
                           yFract="0.75003555"
                           z3="4.11884"
                           zFract="0.18536634"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.3056"
                           xFract="0.747109"
                           y3="6.29014"
                           yFract="0.74527725"
                           z3="8.55053"
                           zFract="0.38481233"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a75" order="S"/>
                     <bond atomRefs2="a1 a78" order="S"/>
                     <bond atomRefs2="a1 a68" order="S"/>
                     <bond atomRefs2="a2 a76" order="S"/>
                     <bond atomRefs2="a2 a72" order="S"/>
                     <bond atomRefs2="a2 a79" order="S"/>
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                     <bond atomRefs2="a2 a69" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a3 a56" order="S"/>
                     <bond atomRefs2="a3 a57" order="S"/>
                     <bond atomRefs2="a3 a54" order="S"/>
                     <bond atomRefs2="a3 a44" order="S"/>
                     <bond atomRefs2="a4 a60" order="S"/>
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                     <bond atomRefs2="a4 a77" order="S"/>
                     <bond atomRefs2="a4 a50" order="S"/>
                     <bond atomRefs2="a5 a48" order="S"/>
                     <bond atomRefs2="a5 a43" order="S"/>
                     <bond atomRefs2="a5 a45" order="S"/>
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                     <bond atomRefs2="a6 a61" order="S"/>
                     <bond atomRefs2="a6 a65" order="S"/>
                     <bond atomRefs2="a6 a68" order="S"/>
                     <bond atomRefs2="a7 a76" order="S"/>
                     <bond atomRefs2="a7 a69" order="S"/>
                     <bond atomRefs2="a7 a63" order="S"/>
                     <bond atomRefs2="a7 a66" order="S"/>
                     <bond atomRefs2="a7 a64" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a8 a46" order="S"/>
                     <bond atomRefs2="a8 a45" order="S"/>
                     <bond atomRefs2="a8 a43" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a49" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a56" order="S"/>
                     <bond atomRefs2="a10 a79" order="S"/>
                     <bond atomRefs2="a10 a78" order="S"/>
                     <bond atomRefs2="a10 a73" order="S"/>
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                     <bond atomRefs2="a11 a59" order="S"/>
                     <bond atomRefs2="a11 a58" order="S"/>
                     <bond atomRefs2="a11 a53" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a11 a20" order="S"/>
                     <bond atomRefs2="a12 a76" order="S"/>
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                     <bond atomRefs2="a12 a52" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a13 a18" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a43" order="S"/>
                     <bond atomRefs2="a15 a58" order="S"/>
                     <bond atomRefs2="a15 a53" order="S"/>
                     <bond atomRefs2="a15 a55" order="S"/>
                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a61" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a42" order="S"/>
                     <bond atomRefs2="a18 a47" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a72" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a21 a79" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a47" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a62" 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 a67" order="S"/>
                     <bond atomRefs2="a32 a70" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a73" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" 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">0.009 0.001 -0.000 0.009 -0.000 0.006 -0.000 0.000 -0.005 0.000 0.002 0.002 -0.001 0.002 0.001 0.002 -0.000 0.003 -0.001 -0.001 -0.000 0.004 0.002 -0.002 0.000 0.007 0.000 0.007 -0.001 -0.002 0.007 -0.002 0.001 -0.001 -0.001 -0.001 0.007 -0.000 0.003 0.006 0.005 0.002 0.003 -0.001 0.010 0.003 -0.003 0.002 -0.001 0.001 0.000 0.007 0.007 0.002 0.004 0.008 0.005 0.001 -0.001 0.001 0.011 0.002 0.002 0.003 0.001 0.003 -0.001 0.001 0.001 -0.001 0.006 0.005 0.004 0.001 -0.000 0.009 0.004 0.005 0.007 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.010 0.001 -0.001 0.009 0.004 0.007 -0.003 -0.002 0.005 -0.004 0.003 0.004 -0.003 0.004 0.001 0.004 -0.000 0.005 -0.001 -0.002 -0.001 0.005 -0.000 -0.000 -0.002 0.004 -0.001 0.005 -0.000 0.001 0.005 -0.002 0.001 -0.001 -0.000 -0.001 0.006 0.002 0.007 0.007 0.058 0.041 0.087 -0.011 0.118 0.055 -0.061 -0.022 0.010 -0.006 0.009 0.082 0.084 -0.005 0.048 0.100 0.079 0.007 -0.029 -0.023 0.134 0.038 -0.006 0.075 -0.000 0.042 0.014 -0.101 0.011 -0.008 0.046 0.040 0.052 0.064 -0.016 0.104 0.077 0.049 0.081 -0.035</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">0.179 1.486 0.868 1.290 1.049 1.345 0.540 1.522 -0.910 1.265 0.001 0.002 -0.001 0.001 -0.000 0.002 -0.000 0.002 -0.001 -0.001 -0.057 -0.475 -0.227 0.306 -0.200 -0.225 -0.136 -0.394 -0.072 0.456 0.003 -0.004 0.001 -0.000 0.002 -0.004 0.003 0.006 0.013 0.004 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">0.197 1.488 0.867 1.307 1.052 1.358 0.536 1.521 -0.910 1.262 0.005 0.008 -0.005 0.007 0.001 0.008 -0.001 0.009 -0.002 -0.004 -0.058 -0.467 -0.225 0.304 -0.202 -0.214 -0.137 -0.382 -0.073 0.455 0.015 -0.007 0.003 -0.002 0.001 -0.006 0.015 0.008 0.023 0.016 0.062 0.043 0.089 -0.012 0.128 0.058 -0.064 -0.020 0.010 -0.005 0.009 0.089 0.092 -0.003 0.052 0.108 0.084 0.008 -0.029 -0.022 0.145 0.040 -0.004 0.078 0.001 0.045 0.013 -0.100 0.013 -0.009 0.052 0.045 0.057 0.065 -0.016 0.113 0.080 0.054 0.088 -0.036</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.182</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.355</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">7.638</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">9.175</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.66706426</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.65672364</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.66189395</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5066</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3030696E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.22699"
                        xFract="0.5008282"
                        y3="6.33527"
                        yFract="0.75062441"
                        z3="4.23209"
                        zFract="0.1904631"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.24034"
                        xFract="0.50240995"
                        y3="0.00358"
                        yFract="0.00042417"
                        z3="6.32842"
                        zFract="0.28480738"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2515"
                        xFract="0.50373223"
                        y3="2.11523"
                        yFract="0.25061967"
                        z3="8.3998"
                        zFract="0.3780288"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1187"
                        xFract="0.25103081"
                        y3="4.23368"
                        yFract="0.50162085"
                        z3="4.18889"
                        zFract="0.1885189"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.11031"
                        xFract="0.25003673"
                        y3="-0.00627"
                        yFract="-0.00074289"
                        z3="4.21285"
                        zFract="0.18959721"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
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                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a24 a76" order="S"/>
                  <bond atomRefs2="a24 a77" order="S"/>
                  <bond atomRefs2="a24 a74" order="S"/>
                  <bond atomRefs2="a24 a64" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a67" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a27 a77" order="S"/>
                  <bond atomRefs2="a27 a80" order="S"/>
                  <bond atomRefs2="a28 a68" order="S"/>
                  <bond atomRefs2="a28 a63" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a75" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a70" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a62" 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 a67" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a77" order="S"/>
                  <bond atomRefs2="a33 a80" order="S"/>
                  <bond atomRefs2="a33 a74" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
                  <bond atomRefs2="a38 a75" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a38 a73" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a61" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a77" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a40 a70" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
