<?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">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-12T20:54:11.000</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>
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        y3="2.1100"
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                        zFract="0.09495"/>
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                        z3="2.109789"
                        zFract="0.09495"/>
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                        y3="2.1100"
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                        zFract="0.28485998"/>
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                        z3="2.109789"
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.18991"/>
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                        zFract="0.37981999"/>
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                        id="a13"
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                        xFract="0.2500"
                        y3="4.2200"
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                        xFract="0.7500"
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.0000"/>
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                        zFract="0.37981999"/>
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                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
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                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
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                        id="a27"
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.0000"/>
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                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.18991"/>
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                        xFract="0.5000"
                        y3="4.2200"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
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                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
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                  <bond atomRefs2="a39 a48" order="S"/>
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                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
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                  <bond atomRefs2="a40 a73" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <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">
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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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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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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>
                  </crystal>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           y3="2.1100"
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                           z3="6.32959"
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                           id="a5"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
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                           id="a19"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.37981998"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a34"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="6.32959"
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                           yFract="0.7500"
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                           y3="4.2200"
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                           z3="6.32959"
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                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
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                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" 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="-0.0079"
                           xFract="-0.00093602"
                           y3="2.11464"
                           yFract="0.25054976"
                           z3="4.24926"
                           zFract="0.19123582"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23084"
                           xFract="0.50128436"
                           y3="4.21234"
                           yFract="0.49909242"
                           z3="6.33969"
                           zFract="0.28531458"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10886"
                           xFract="0.24986493"
                           y3="0.00057"
                           yFract="0.00006754"
                           z3="8.41502"
                           zFract="0.37871377"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10793"
                           xFract="0.24975474"
                           y3="2.11168"
                           yFract="0.25019905"
                           z3="6.33768"
                           zFract="0.28522412"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33223"
                           xFract="0.75026422"
                           y3="2.11281"
                           yFract="0.25033294"
                           z3="6.35128"
                           zFract="0.28583618"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22598"
                           xFract="0.50070853"
                           y3="6.3228"
                           yFract="0.74914692"
                           z3="4.20634"
                           zFract="0.18930423"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02173"
                           xFract="-0.00257464"
                           y3="2.09515"
                           yFract="0.24824052"
                           z3="8.41072"
                           zFract="0.37852025"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10135"
                           xFract="0.24897512"
                           y3="4.20795"
                           yFract="0.49857227"
                           z3="4.21728"
                           zFract="0.18979658"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24152"
                           xFract="0.50254976"
                           y3="6.34453"
                           yFract="0.75172156"
                           z3="8.41464"
                           zFract="0.37869667"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34176"
                           xFract="0.75139336"
                           y3="0.0125"
                           yFract="0.00148104"
                           z3="4.20898"
                           zFract="0.18942304"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24173"
                           xFract="0.50257464"
                           y3="2.09575"
                           yFract="0.24831161"
                           z3="8.39941"
                           zFract="0.37801125"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33561"
                           xFract="0.75066469"
                           y3="6.32363"
                           yFract="0.74924526"
                           z3="6.34898"
                           zFract="0.28573267"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10366"
                           xFract="0.24924882"
                           y3="4.22249"
                           yFract="0.50029502"
                           z3="8.39167"
                           zFract="0.37766292"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.33006"
                           xFract="0.75000711"
                           y3="0.00054"
                           yFract="0.00006398"
                           z3="8.4985"
                           zFract="0.38247075"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32647"
                           xFract="0.74958175"
                           y3="4.2176"
                           yFract="0.49971564"
                           z3="8.49255"
                           zFract="0.38220297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.33427"
                           xFract="0.75050592"
                           y3="4.21667"
                           yFract="0.49960545"
                           z3="4.22257"
                           zFract="0.19003465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01973"
                           xFract="-0.00233768"
                           y3="6.33878"
                           yFract="0.75104028"
                           z3="8.45991"
                           zFract="0.38073402"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23647"
                           xFract="0.50195142"
                           y3="0.00977"
                           yFract="0.00115758"
                           z3="6.3581"
                           zFract="0.28614311"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10287"
                           xFract="0.24915521"
                           y3="0.00721"
                           yFract="0.00085427"
                           z3="4.19467"
                           zFract="0.18877903"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22628"
                           xFract="0.50074408"
                           y3="2.11428"
                           yFract="0.25050711"
                           z3="4.23158"
                           zFract="0.19044014"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11093"
                           xFract="0.25011019"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="6.34764"
                           zFract="0.28567237"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00955"
                           xFract="-0.00113152"
                           y3="6.32713"
                           yFract="0.74965995"
                           z3="4.20732"
                           zFract="0.18934833"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01321"
                           xFract="-0.00156517"
                           y3="4.20802"
                           yFract="0.49858057"
                           z3="6.34035"
                           zFract="0.28534428"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0162"
                           xFract="-0.00191943"
                           y3="0.01142"
                           yFract="0.00135308"
                           z3="6.35011"
                           zFract="0.28578353"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0060"
                           xFract="0.0007109"
                           y3="2.11511"
                           yFract="0.25060545"
                           z3="6.31368"
                           zFract="0.28414401"/>
                     <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="2.1148"
                           xFract="0.25056872"
                           y3="0.0323"
                           yFract="0.00382701"
                           z3="6.37025"
                           zFract="0.28668992"/>
                     <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="-0.02345"
                           xFract="-0.00277844"
                           y3="0.02932"
                           yFract="0.00347393"
                           z3="4.19621"
                           zFract="0.18884833"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01935"
                           xFract="0.00229265"
                           y3="0.0170"
                           yFract="0.00201422"
                           z3="8.47603"
                           zFract="0.3814595"/>
                     <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="2.08487"
                           xFract="0.24702251"
                           y3="2.13915"
                           yFract="0.25345379"
                           z3="4.24367"
                           zFract="0.19098425"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10855"
                           xFract="0.2498282"
                           y3="2.10016"
                           yFract="0.24883412"
                           z3="8.47208"
                           zFract="0.38128173"/>
                     <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="4.21405"
                           xFract="0.49929502"
                           y3="2.15184"
                           yFract="0.25495735"
                           z3="6.34662"
                           zFract="0.28562646"/>
                     <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="6.32456"
                           xFract="0.74935545"
                           y3="-0.00736"
                           yFract="-0.00087204"
                           z3="6.23221"
                           zFract="0.2804775"/>
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                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a48" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.01116"
                           xFract="-0.00132227"
                           y3="2.1159"
                           yFract="0.25069905"
                           z3="4.25095"
                           zFract="0.19131188"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23479"
                           xFract="0.50175237"
                           y3="4.22717"
                           yFract="0.50084953"
                           z3="6.34228"
                           zFract="0.28543114"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11277"
                           xFract="0.2503282"
                           y3="0.01142"
                           yFract="0.00135308"
                           z3="8.44081"
                           zFract="0.37987444"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11201"
                           xFract="0.25023815"
                           y3="2.11281"
                           yFract="0.25033294"
                           z3="6.36113"
                           zFract="0.28627948"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32798"
                           xFract="0.74976066"
                           y3="2.10506"
                           yFract="0.24941469"
                           z3="6.3523"
                           zFract="0.28588209"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.23704"
                           xFract="0.50201896"
                           y3="6.32078"
                           yFract="0.74890758"
                           z3="4.20762"
                           zFract="0.18936184"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01745"
                           xFract="-0.00206754"
                           y3="2.09249"
                           yFract="0.24792536"
                           z3="8.41195"
                           zFract="0.37857561"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10394"
                           xFract="0.24928199"
                           y3="4.20565"
                           yFract="0.49829976"
                           z3="4.2160"
                           zFract="0.18973897"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24257"
                           xFract="0.50267417"
                           y3="6.34251"
                           yFract="0.75148223"
                           z3="8.40724"
                           zFract="0.37836364"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3401"
                           xFract="0.75119668"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="4.1811"
                           zFract="0.18816832"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23638"
                           xFract="0.50194076"
                           y3="2.09938"
                           yFract="0.24874171"
                           z3="8.39833"
                           zFract="0.37796265"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32817"
                           xFract="0.74978318"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="6.33791"
                           zFract="0.28523447"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10902"
                           xFract="0.24988389"
                           y3="4.21325"
                           yFract="0.49920024"
                           z3="8.38009"
                           zFract="0.37714176"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32751"
                           xFract="0.74970498"
                           y3="0.00395"
                           yFract="0.00046801"
                           z3="8.53865"
                           zFract="0.38427768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3180"
                           xFract="0.7485782"
                           y3="4.21223"
                           yFract="0.49907938"
                           z3="8.53747"
                           zFract="0.38422457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32838"
                           xFract="0.74980806"
                           y3="4.22356"
                           yFract="0.5004218"
                           z3="4.20195"
                           zFract="0.18910666"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02455"
                           xFract="-0.00290877"
                           y3="6.33935"
                           yFract="0.75110782"
                           z3="8.48443"
                           zFract="0.38183753"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26369"
                           xFract="0.50517654"
                           y3="0.00563"
                           yFract="0.00066706"
                           z3="6.36044"
                           zFract="0.28624842"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10455"
                           xFract="0.24935427"
                           y3="0.00762"
                           yFract="0.00090284"
                           z3="4.19076"
                           zFract="0.18860306"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23358"
                           xFract="0.501609"
                           y3="2.11732"
                           yFract="0.2508673"
                           z3="4.24504"
                           zFract="0.1910459"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.12078"
                           xFract="0.25127725"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="6.35464"
                           zFract="0.2859874"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.0244"
                           xFract="-0.002891"
                           y3="6.32446"
                           yFract="0.7493436"
                           z3="4.19598"
                           zFract="0.18883798"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.03091"
                           xFract="-0.00366232"
                           y3="4.20734"
                           yFract="0.4985"
                           z3="6.35177"
                           zFract="0.28585824"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0420"
                           xFract="-0.0049763"
                           y3="0.00928"
                           yFract="0.00109953"
                           z3="6.3589"
                           zFract="0.28617912"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00295"
                           xFract="0.00034953"
                           y3="2.12221"
                           yFract="0.25144668"
                           z3="6.32202"
                           zFract="0.28451935"/>
                     <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="2.1185"
                           xFract="0.25100711"
                           y3="0.03703"
                           yFract="0.00438744"
                           z3="6.36822"
                           zFract="0.28659856"/>
                     <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="-0.00269"
                           xFract="-0.00031872"
                           y3="0.03452"
                           yFract="0.00409005"
                           z3="4.18966"
                           zFract="0.18855356"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02215"
                           xFract="0.00262441"
                           y3="0.01065"
                           yFract="0.00126185"
                           z3="8.49496"
                           zFract="0.38231143"/>
                     <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="2.0873"
                           xFract="0.24731043"
                           y3="2.1290"
                           yFract="0.25225118"
                           z3="4.25612"
                           zFract="0.19154455"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10697"
                           xFract="0.249641"
                           y3="2.08761"
                           yFract="0.24734716"
                           z3="8.47602"
                           zFract="0.38145905"/>
                     <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="4.21694"
                           xFract="0.49963744"
                           y3="2.15998"
                           yFract="0.2559218"
                           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="6.32319"
                           xFract="0.74919313"
                           y3="-0.0008"
                           yFract="-0.00009479"
                           z3="6.22593"
                           zFract="0.28019487"/>
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                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.50117654"
                           y3="-0.01723"
                           yFract="-0.00204147"
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                           zFract="0.18839289"/>
                     <atom elementType="O"
                           id="a57"
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                           xFract="0.49786374"
                           y3="0.00231"
                           yFract="0.0002737"
                           z3="8.48527"
                           zFract="0.38187534"/>
                     <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="6.35891"
                           xFract="0.75342536"
                           y3="2.08899"
                           yFract="0.24751066"
                           z3="4.25744"
                           zFract="0.19160396"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33175"
                           xFract="0.75020735"
                           y3="2.08127"
                           yFract="0.24659597"
                           z3="8.44725"
                           zFract="0.38016427"/>
                     <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="-0.01118"
                           xFract="-0.00132464"
                           y3="6.31153"
                           yFract="0.74781161"
                           z3="6.30736"
                           zFract="0.28385959"/>
                     <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="2.14281"
                           xFract="0.25388744"
                           y3="4.1948"
                           yFract="0.49701422"
                           z3="6.32399"
                           zFract="0.28460801"/>
                     <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="0.05027"
                           xFract="0.00595616"
                           y3="4.17985"
                           yFract="0.49524289"
                           z3="4.17835"
                           zFract="0.18804455"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.01048"
                           xFract="0.00124171"
                           y3="4.19822"
                           yFract="0.49741943"
                           z3="8.49853"
                           zFract="0.3824721"/>
                     <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="2.13488"
                           xFract="0.25294787"
                           y3="6.30242"
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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.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="-0.00073223"
                           y3="2.1167"
                           yFract="0.25079384"
                           z3="4.25325"
                           zFract="0.19141539"/>
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                           xFract="0.50197156"
                           y3="4.22291"
                           yFract="0.50034479"
                           z3="6.33783"
                           zFract="0.28523087"/>
                     <atom elementType="Ni"
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                           x3="2.1143"
                           xFract="0.25050948"
                           y3="0.00885"
                           yFract="0.00104858"
                           z3="8.44755"
                           zFract="0.38017777"/>
                     <atom elementType="Ni"
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                           x3="2.11251"
                           xFract="0.25029739"
                           y3="2.1084"
                           yFract="0.24981043"
                           z3="6.36135"
                           zFract="0.28628938"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32646"
                           xFract="0.74958057"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="6.35328"
                           zFract="0.28592619"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50122393"
                           y3="6.3195"
                           yFract="0.74875592"
                           z3="4.2058"
                           zFract="0.18927993"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01741"
                           xFract="-0.0020628"
                           y3="2.0910"
                           yFract="0.24774882"
                           z3="8.41693"
                           zFract="0.37879973"/>
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                           x3="2.10209"
                           xFract="0.2490628"
                           y3="4.20424"
                           yFract="0.4981327"
                           z3="4.21886"
                           zFract="0.18986769"/>
                     <atom elementType="Mg"
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                           x3="4.24072"
                           xFract="0.50245498"
                           y3="6.34398"
                           yFract="0.7516564"
                           z3="8.41193"
                           zFract="0.37857471"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34177"
                           xFract="0.75139455"
                           y3="0.01234"
                           yFract="0.00146209"
                           z3="4.17388"
                           zFract="0.18784338"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23658"
                           xFract="0.50196445"
                           y3="2.09847"
                           yFract="0.24863389"
                           z3="8.39822"
                           zFract="0.3779577"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33432"
                           xFract="0.75051185"
                           y3="6.32337"
                           yFract="0.74921445"
                           z3="6.33771"
                           zFract="0.28522547"/>
                     <atom elementType="Mg"
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                           x3="2.10831"
                           xFract="0.24979976"
                           y3="4.21332"
                           yFract="0.49920853"
                           z3="8.38014"
                           zFract="0.37714401"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a21"
                           x3="6.32706"
                           xFract="0.74965166"
                           y3="0.0047"
                           yFract="0.00055687"
                           z3="8.56113"
                           zFract="0.38528938"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           xFract="0.7485936"
                           y3="4.20887"
                           yFract="0.49868128"
                           z3="8.55736"
                           zFract="0.38511971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32771"
                           xFract="0.74972867"
                           y3="4.22099"
                           yFract="0.5001173"
                           z3="4.1887"
                           zFract="0.18851035"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00266825"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="8.49416"
                           zFract="0.38227543"/>
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                           x3="4.2656"
                           xFract="0.50540284"
                           y3="0.00864"
                           yFract="0.0010237"
                           z3="6.36256"
                           zFract="0.28634383"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.00145"
                           xFract="-0.0001718"
                           y3="2.11746"
                           yFract="0.25088389"
                           z3="4.25543"
                           zFract="0.1915135"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2384"
                           xFract="0.50218009"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="6.33362"
                           zFract="0.2850414"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11574"
                           xFract="0.25068009"
                           y3="0.00641"
                           yFract="0.00075948"
                           z3="8.45395"
                           zFract="0.3804658"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11299"
                           xFract="0.25035427"
                           y3="2.10421"
                           yFract="0.24931398"
                           z3="6.36157"
                           zFract="0.28629928"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32503"
                           xFract="0.74941114"
                           y3="2.10819"
                           yFract="0.24978555"
                           z3="6.35421"
                           zFract="0.28596805"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22397"
                           xFract="0.50047038"
                           y3="6.31828"
                           yFract="0.74861137"
                           z3="4.20408"
                           zFract="0.18920252"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01736"
                           xFract="-0.00205687"
                           y3="2.08959"
                           yFract="0.24758175"
                           z3="8.42165"
                           zFract="0.37901215"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10034"
                           xFract="0.24885545"
                           y3="4.20291"
                           yFract="0.49797512"
                           z3="4.22158"
                           zFract="0.1899901"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23897"
                           xFract="0.50224763"
                           y3="6.34537"
                           yFract="0.75182109"
                           z3="8.41638"
                           zFract="0.37877498"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34335"
                           xFract="0.75158175"
                           y3="0.01603"
                           yFract="0.00189929"
                           z3="4.16704"
                           zFract="0.18753555"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23677"
                           xFract="0.50198697"
                           y3="2.09761"
                           yFract="0.24853199"
                           z3="8.39811"
                           zFract="0.37795275"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.34017"
                           xFract="0.75120498"
                           y3="6.32048"
                           yFract="0.74887204"
                           z3="6.33752"
                           zFract="0.28521692"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10763"
                           xFract="0.24971919"
                           y3="4.21339"
                           yFract="0.49921682"
                           z3="8.3802"
                           zFract="0.37714671"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32664"
                           xFract="0.7496019"
                           y3="0.0054"
                           yFract="0.00063981"
                           z3="8.58247"
                           zFract="0.38624977"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31824"
                           xFract="0.74860664"
                           y3="4.20568"
                           yFract="0.49830332"
                           z3="8.57625"
                           zFract="0.38596985"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32707"
                           xFract="0.74965284"
                           y3="4.21855"
                           yFract="0.4998282"
                           z3="4.17612"
                           zFract="0.18794419"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.0206"
                           xFract="-0.00244076"
                           y3="6.33653"
                           yFract="0.7507737"
                           z3="8.50339"
                           zFract="0.38269082"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26742"
                           xFract="0.50561848"
                           y3="0.0115"
                           yFract="0.00136256"
                           z3="6.36457"
                           zFract="0.28643429"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1049"
                           xFract="0.24939573"
                           y3="0.00707"
                           yFract="0.00083768"
                           z3="4.20429"
                           zFract="0.18921197"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23091"
                           xFract="0.50129265"
                           y3="2.12073"
                           yFract="0.25127133"
                           z3="4.25411"
                           zFract="0.1914541"/>
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                           id="a35"
                           x3="2.10885"
                           xFract="0.24986374"
                           y3="6.34305"
                           yFract="0.75154621"
                           z3="6.35657"
                           zFract="0.28607426"/>
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                           id="a36"
                           x3="-0.01801"
                           xFract="-0.00213389"
                           y3="6.31804"
                           yFract="0.74858294"
                           z3="4.20044"
                           zFract="0.1890387"/>
                     <atom elementType="Zn"
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                           x3="-0.05065"
                           xFract="-0.00600118"
                           y3="4.21442"
                           yFract="0.49933886"
                           z3="6.35959"
                           zFract="0.28621017"/>
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                           x3="-0.04604"
                           xFract="-0.00545498"
                           y3="-0.00138"
                           yFract="-0.00016351"
                           z3="6.36847"
                           zFract="0.28660981"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00013863"
                           y3="2.12184"
                           yFract="0.25140284"
                           z3="6.3365"
                           zFract="0.28517102"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.25158175"
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                           yFract="0.00437322"
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                           zFract="0.28731818"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           zFract="0.18862691"/>
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                           xFract="0.00247038"
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                           yFract="0.00109242"
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                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a35 a70" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a39 a48" order="S"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a73" 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>
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                  <atomArray>
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                           id="a1"
                           x3="0.00014"
                           xFract="0.00001659"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="4.26164"
                           zFract="0.19179298"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.2383"
                           xFract="0.50216825"
                           y3="4.22638"
                           yFract="0.50075592"
                           z3="6.33402"
                           zFract="0.28505941"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11678"
                           xFract="0.25080332"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="8.45907"
                           zFract="0.38069622"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10911"
                           xFract="0.24989455"
                           y3="2.10511"
                           yFract="0.24942062"
                           z3="6.36428"
                           zFract="0.28642124"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32944"
                           xFract="0.74993365"
                           y3="2.10575"
                           yFract="0.24949645"
                           z3="6.35506"
                           zFract="0.2860063"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22148"
                           xFract="0.50017536"
                           y3="6.32242"
                           yFract="0.7491019"
                           z3="4.20808"
                           zFract="0.18938254"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01779"
                           xFract="-0.00210782"
                           y3="2.0872"
                           yFract="0.24729858"
                           z3="8.42839"
                           zFract="0.37931548"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09824"
                           xFract="0.24860664"
                           y3="4.20264"
                           yFract="0.49794313"
                           z3="4.22798"
                           zFract="0.19027813"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24159"
                           xFract="0.50255806"
                           y3="6.34756"
                           yFract="0.75208057"
                           z3="8.41653"
                           zFract="0.37878173"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34392"
                           xFract="0.75164929"
                           y3="0.01604"
                           yFract="0.00190047"
                           z3="4.17502"
                           zFract="0.18789469"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23771"
                           xFract="0.50209834"
                           y3="2.09685"
                           yFract="0.24844194"
                           z3="8.40387"
                           zFract="0.37821197"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33689"
                           xFract="0.75081635"
                           y3="6.32171"
                           yFract="0.74901777"
                           z3="6.33989"
                           zFract="0.28532358"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10714"
                           xFract="0.24966114"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="8.38486"
                           zFract="0.37735644"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32642"
                           xFract="0.74957583"
                           y3="0.00284"
                           yFract="0.00033649"
                           z3="8.59619"
                           zFract="0.38686724"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31911"
                           xFract="0.74870972"
                           y3="4.20483"
                           yFract="0.49820261"
                           z3="8.58962"
                           zFract="0.38657156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32822"
                           xFract="0.7497891"
                           y3="4.21788"
                           yFract="0.49974882"
                           z3="4.17144"
                           zFract="0.18773357"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02114"
                           xFract="-0.00250474"
                           y3="6.33563"
                           yFract="0.75066706"
                           z3="8.51258"
                           zFract="0.38310441"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27183"
                           xFract="0.506141"
                           y3="0.00904"
                           yFract="0.00107109"
                           z3="6.36719"
                           zFract="0.28655221"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10515"
                           xFract="0.24942536"
                           y3="0.00658"
                           yFract="0.00077962"
                           z3="4.20834"
                           zFract="0.18939424"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22963"
                           xFract="0.501141"
                           y3="2.12006"
                           yFract="0.25119194"
                           z3="4.2531"
                           zFract="0.19140864"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10953"
                           xFract="0.24994431"
                           y3="6.34544"
                           yFract="0.75182938"
                           z3="6.35825"
                           zFract="0.28614986"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01539"
                           xFract="-0.00182346"
                           y3="6.31648"
                           yFract="0.7483981"
                           z3="4.20184"
                           zFract="0.18910171"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.05672"
                           xFract="-0.00672038"
                           y3="4.2104"
                           yFract="0.49886256"
                           z3="6.36349"
                           zFract="0.28638569"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0495"
                           xFract="-0.00586493"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="6.3753"
                           zFract="0.28691719"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00218"
                           xFract="0.00025829"
                           y3="2.12062"
                           yFract="0.25125829"
                           z3="6.34233"
                           zFract="0.28543339"/>
                     <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="2.12127"
                           xFract="0.25133531"
                           y3="0.03523"
                           yFract="0.00417417"
                           z3="6.39624"
                           zFract="0.28785959"/>
                     <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="-0.0043"
                           xFract="-0.00050948"
                           y3="0.03402"
                           yFract="0.00403081"
                           z3="4.1954"
                           zFract="0.18881188"/>
                     <atom elementType="O"
                           id="a47"
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                     <bond atomRefs2="a17 a57" order="S"/>
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                     <bond atomRefs2="a17 a19" order="S"/>
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                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a35" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
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                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a48" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00105"
                           xFract="0.00012441"
                           y3="2.11499"
                           yFract="0.25059123"
                           z3="4.2652"
                           zFract="0.1919532"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23824"
                           xFract="0.50216114"
                           y3="4.23068"
                           yFract="0.5012654"
                           z3="6.33426"
                           zFract="0.28507021"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11738"
                           xFract="0.25087441"
                           y3="0.00551"
                           yFract="0.00065284"
                           z3="8.4620"
                           zFract="0.38082808"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10689"
                           xFract="0.24963152"
                           y3="2.10563"
                           yFract="0.24948223"
                           z3="6.36583"
                           zFract="0.286491"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33197"
                           xFract="0.75023341"
                           y3="2.10435"
                           yFract="0.24933057"
                           z3="6.35554"
                           zFract="0.2860279"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22006"
                           xFract="0.50000711"
                           y3="6.3248"
                           yFract="0.74938389"
                           z3="4.21038"
                           zFract="0.18948605"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01804"
                           xFract="-0.00213744"
                           y3="2.08583"
                           yFract="0.24713626"
                           z3="8.43225"
                           zFract="0.3794892"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09704"
                           xFract="0.24846445"
                           y3="4.20249"
                           yFract="0.49792536"
                           z3="4.23165"
                           zFract="0.19044329"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24309"
                           xFract="0.50273578"
                           y3="6.34881"
                           yFract="0.75222867"
                           z3="8.41662"
                           zFract="0.37878578"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34425"
                           xFract="0.75168839"
                           y3="0.01604"
                           yFract="0.00190047"
                           z3="4.17959"
                           zFract="0.18810036"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23825"
                           xFract="0.50216232"
                           y3="2.09641"
                           yFract="0.24838981"
                           z3="8.40718"
                           zFract="0.37836094"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33501"
                           xFract="0.7505936"
                           y3="6.32241"
                           yFract="0.74910071"
                           z3="6.34125"
                           zFract="0.28538479"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10686"
                           xFract="0.24962796"
                           y3="4.21492"
                           yFract="0.4993981"
                           z3="8.38754"
                           zFract="0.37747705"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3263"
                           xFract="0.74956161"
                           y3="0.00138"
                           yFract="0.00016351"
                           z3="8.60405"
                           zFract="0.38722097"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3196"
                           xFract="0.74876777"
                           y3="4.20434"
                           yFract="0.49814455"
                           z3="8.59728"
                           zFract="0.38691629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32887"
                           xFract="0.74986611"
                           y3="4.2175"
                           yFract="0.49970379"
                           z3="4.16876"
                           zFract="0.18761296"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02145"
                           xFract="-0.00254147"
                           y3="6.33511"
                           yFract="0.75060545"
                           z3="8.51785"
                           zFract="0.38334158"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27436"
                           xFract="0.50644076"
                           y3="0.00763"
                           yFract="0.00090403"
                           z3="6.36869"
                           zFract="0.28661971"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1053"
                           xFract="0.24944313"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="4.21065"
                           zFract="0.1894982"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2289"
                           xFract="0.5010545"
                           y3="2.11968"
                           yFract="0.25114692"
                           z3="4.25252"
                           zFract="0.19138254"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="6.3468"
                           yFract="0.75199052"
                           z3="6.35921"
                           zFract="0.28619307"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01388"
                           xFract="-0.00164455"
                           y3="6.31558"
                           yFract="0.74829147"
                           z3="4.20264"
                           zFract="0.18913771"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0602"
                           xFract="-0.0071327"
                           y3="4.20809"
                           yFract="0.49858886"
                           z3="6.36572"
                           zFract="0.28648605"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.05147"
                           xFract="-0.00609834"
                           y3="-0.00114"
                           yFract="-0.00013507"
                           z3="6.3792"
                           zFract="0.28709271"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00275"
                           xFract="0.00032583"
                           y3="2.11992"
                           yFract="0.25117536"
                           z3="6.34566"
                           zFract="0.28558326"/>
                     <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="2.12008"
                           xFract="0.25119431"
                           y3="0.03426"
                           yFract="0.00405924"
                           z3="6.40313"
                           zFract="0.28816967"/>
                     <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="-0.00474"
                           xFract="-0.00056161"
                           y3="0.03342"
                           yFract="0.00395972"
                           z3="4.19776"
                           zFract="0.18891809"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01989"
                           xFract="0.00235664"
                           y3="0.00539"
                           yFract="0.00063863"
                           z3="8.52657"
                           zFract="0.38373402"/>
                     <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="2.09173"
                           xFract="0.24783531"
                           y3="2.12259"
                           yFract="0.25149171"
                           z3="4.27152"
                           zFract="0.19223762"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11319"
                           xFract="0.25037796"
                           y3="2.09721"
                           yFract="0.2484846"
                           z3="8.49613"
                           zFract="0.38236409"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49983057"
                           y3="2.15741"
                           yFract="0.2556173"
                           z3="6.35913"
                           zFract="0.28618947"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74993128"
                           y3="-0.00973"
                           yFract="-0.00115284"
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                           zFract="0.279518"/>
                     <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="0.50170024"
                           y3="-0.01415"
                           yFract="-0.00167654"
                           z3="4.18499"
                           zFract="0.18834338"/>
                     <atom elementType="O"
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                           x3="4.20845"
                           xFract="0.49863152"
                           y3="0.00597"
                           yFract="0.00070735"
                           z3="8.50389"
                           zFract="0.38271332"/>
                     <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="6.36028"
                           xFract="0.75358768"
                           y3="2.09366"
                           yFract="0.24806398"
                           z3="4.24887"
                           zFract="0.19121827"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32832"
                           xFract="0.74980095"
                           y3="2.05661"
                           yFract="0.24367417"
                           z3="8.46514"
                           zFract="0.3809694"/>
                     <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="-0.01333"
                           xFract="-0.00157938"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74953791"
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                           zFract="0.18943789"/>
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                           yFract="0.75222749"
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                           xFract="0.7500"
                           y3="0.0000"
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                           y3="2.09739"
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                           y3="6.32308"
                           yFract="0.74918009"
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                           y3="4.21675"
                           yFract="0.49961493"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00081"
                           xFract="-0.00009597"
                           y3="2.11275"
                           yFract="0.25032583"
                           z3="4.2681"
                           zFract="0.19208371"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23759"
                           xFract="0.50208412"
                           y3="4.22537"
                           yFract="0.50063626"
                           z3="6.34077"
                           zFract="0.28536319"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11777"
                           xFract="0.25092062"
                           y3="0.00649"
                           yFract="0.00076896"
                           z3="8.4726"
                           zFract="0.38130513"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1101"
                           xFract="0.25001185"
                           y3="2.10997"
                           yFract="0.24999645"
                           z3="6.37849"
                           zFract="0.28706076"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3286"
                           xFract="0.74983412"
                           y3="2.10548"
                           yFract="0.24946445"
                           z3="6.3600"
                           zFract="0.28622862"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22243"
                           xFract="0.50028791"
                           y3="6.32684"
                           yFract="0.74962559"
                           z3="4.2087"
                           zFract="0.18941044"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01816"
                           xFract="-0.00215166"
                           y3="2.08322"
                           yFract="0.24682701"
                           z3="8.4480"
                           zFract="0.38019802"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09686"
                           xFract="0.24844313"
                           y3="4.20391"
                           yFract="0.4980936"
                           z3="4.23763"
                           zFract="0.19071242"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24588"
                           xFract="0.50306635"
                           y3="6.34879"
                           yFract="0.7522263"
                           z3="8.42218"
                           zFract="0.379036"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34649"
                           xFract="0.75195379"
                           y3="0.01283"
                           yFract="0.00152014"
                           z3="4.18244"
                           zFract="0.18822862"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24065"
                           xFract="0.50244668"
                           y3="2.09794"
                           yFract="0.24857109"
                           z3="8.41497"
                           zFract="0.37871152"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33553"
                           xFract="0.75065521"
                           y3="6.32346"
                           yFract="0.74922512"
                           z3="6.3468"
                           zFract="0.28563456"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10652"
                           xFract="0.24958768"
                           y3="4.21778"
                           yFract="0.49973697"
                           z3="8.39785"
                           zFract="0.37794104"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32711"
                           xFract="0.74965758"
                           y3="-0.00081"
                           yFract="-0.00009597"
                           z3="8.61467"
                           zFract="0.38769892"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31965"
                           xFract="0.7487737"
                           y3="4.20469"
                           yFract="0.49818602"
                           z3="8.60703"
                           zFract="0.38735509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32852"
                           xFract="0.74982464"
                           y3="4.22019"
                           yFract="0.50002251"
                           z3="4.17361"
                           zFract="0.18783123"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02186"
                           xFract="-0.00259005"
                           y3="6.33369"
                           yFract="0.7504372"
                           z3="8.52562"
                           zFract="0.38369127"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27644"
                           xFract="0.5066872"
                           y3="0.01254"
                           yFract="0.00148578"
                           z3="6.37804"
                           zFract="0.2870405"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10258"
                           xFract="0.24912085"
                           y3="0.00759"
                           yFract="0.00089929"
                           z3="4.21217"
                           zFract="0.18956661"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2291"
                           xFract="0.5010782"
                           y3="2.12171"
                           yFract="0.25138744"
                           z3="4.25424"
                           zFract="0.19145995"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10488"
                           xFract="0.24939336"
                           y3="6.3427"
                           yFract="0.75150474"
                           z3="6.36854"
                           zFract="0.28661296"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01473"
                           xFract="-0.00174526"
                           y3="6.3164"
                           yFract="0.74838863"
                           z3="4.20864"
                           zFract="0.18940774"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.06237"
                           xFract="-0.00738981"
                           y3="4.20785"
                           yFract="0.49856043"
                           z3="6.37475"
                           zFract="0.28689244"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.04978"
                           xFract="-0.0058981"
                           y3="-0.00403"
                           yFract="-0.00047749"
                           z3="6.3936"
                           zFract="0.28774077"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00303"
                           xFract="0.000359"
                           y3="2.11744"
                           yFract="0.25088152"
                           z3="6.35403"
                           zFract="0.28595995"/>
                     <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="2.11713"
                           xFract="0.25084479"
                           y3="0.0337"
                           yFract="0.00399289"
                           z3="6.41581"
                           zFract="0.28874032"/>
                     <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="-0.00152"
                           xFract="-0.00018009"
                           y3="0.03148"
                           yFract="0.00372986"
                           z3="4.20396"
                           zFract="0.18919712"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01917"
                           xFract="0.00227133"
                           y3="0.00421"
                           yFract="0.00049882"
                           z3="8.54036"
                           zFract="0.38435464"/>
                     <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="2.09151"
                           xFract="0.24780924"
                           y3="2.12135"
                           yFract="0.25134479"
                           z3="4.27512"
                           zFract="0.19239964"/>
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                           id="a50"
                           x3="2.11083"
                           xFract="0.25009834"
                           y3="2.10442"
                           yFract="0.24933886"
                           z3="8.50507"
                           zFract="0.38276643"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49989336"
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                           yFract="0.25539692"
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                           zFract="0.28624572"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74992299"
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                           yFract="-0.00120972"
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                           zFract="0.27983483"/>
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                           y3="0.0000"
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                     <bond atomRefs2="a33 a43" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a35 a70" order="S"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.00216"
                           xFract="-0.00025592"
                           y3="2.11113"
                           yFract="0.25013389"
                           z3="4.27021"
                           zFract="0.19217867"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23712"
                           xFract="0.50202844"
                           y3="4.22152"
                           yFract="0.50018009"
                           z3="6.34549"
                           zFract="0.28557561"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11805"
                           xFract="0.25095379"
                           y3="0.00719"
                           yFract="0.0008519"
                           z3="8.48028"
                           zFract="0.38165077"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11243"
                           xFract="0.25028791"
                           y3="2.1131"
                           yFract="0.2503673"
                           z3="6.38766"
                           zFract="0.28747345"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32616"
                           xFract="0.74954502"
                           y3="2.1063"
                           yFract="0.24956161"
                           z3="6.36322"
                           zFract="0.28637354"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22415"
                           xFract="0.50049171"
                           y3="6.32832"
                           yFract="0.74980095"
                           z3="4.20748"
                           zFract="0.18935554"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01824"
                           xFract="-0.00216114"
                           y3="2.08133"
                           yFract="0.24660308"
                           z3="8.4594"
                           zFract="0.38071107"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09672"
                           xFract="0.24842654"
                           y3="4.20494"
                           yFract="0.49821564"
                           z3="4.24197"
                           zFract="0.19090774"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24791"
                           xFract="0.50330687"
                           y3="6.34878"
                           yFract="0.75222512"
                           z3="8.4262"
                           zFract="0.37921692"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3481"
                           xFract="0.75214455"
                           y3="0.0105"
                           yFract="0.00124408"
                           z3="4.1845"
                           zFract="0.18832133"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24238"
                           xFract="0.50265166"
                           y3="2.09905"
                           yFract="0.24870261"
                           z3="8.42062"
                           zFract="0.3789658"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33591"
                           xFract="0.75070024"
                           y3="6.32422"
                           yFract="0.74931517"
                           z3="6.35083"
                           zFract="0.28581593"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10627"
                           xFract="0.24955806"
                           y3="4.21985"
                           yFract="0.49998223"
                           z3="8.40532"
                           zFract="0.37827723"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32769"
                           xFract="0.7497263"
                           y3="-0.00239"
                           yFract="-0.00028318"
                           z3="8.62237"
                           zFract="0.38804545"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31969"
                           xFract="0.74877844"
                           y3="4.20493"
                           yFract="0.49821445"
                           z3="8.61408"
                           zFract="0.38767237"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32827"
                           xFract="0.74979502"
                           y3="4.22214"
                           yFract="0.50025355"
                           z3="4.17712"
                           zFract="0.1879892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02215"
                           xFract="-0.00262441"
                           y3="6.33266"
                           yFract="0.75031517"
                           z3="8.53124"
                           zFract="0.38394419"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27795"
                           xFract="0.50686611"
                           y3="0.01609"
                           yFract="0.0019064"
                           z3="6.38482"
                           zFract="0.28734563"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10061"
                           xFract="0.24888744"
                           y3="0.00853"
                           yFract="0.00101066"
                           z3="4.21327"
                           zFract="0.18961611"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22925"
                           xFract="0.50109597"
                           y3="2.12318"
                           yFract="0.25156161"
                           z3="4.25549"
                           zFract="0.1915162"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10124"
                           xFract="0.24896209"
                           y3="6.33974"
                           yFract="0.75115403"
                           z3="6.37529"
                           zFract="0.28691674"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01535"
                           xFract="-0.00181872"
                           y3="6.3170"
                           yFract="0.74845972"
                           z3="4.21298"
                           zFract="0.18960306"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.06394"
                           xFract="-0.00757583"
                           y3="4.20767"
                           yFract="0.4985391"
                           z3="6.38129"
                           zFract="0.28718677"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.04855"
                           xFract="-0.00575237"
                           y3="-0.00613"
                           yFract="-0.0007263"
                           z3="6.40403"
                           zFract="0.28821017"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00323"
                           xFract="0.0003827"
                           y3="2.11563"
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                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
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                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.0012"
                           xFract="-0.00014218"
                           y3="2.11292"
                           yFract="0.25034597"
                           z3="4.27239"
                           zFract="0.19227678"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23626"
                           xFract="0.50192654"
                           y3="4.22641"
                           yFract="0.50075948"
                           z3="6.34565"
                           zFract="0.28558281"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11848"
                           xFract="0.25100474"
                           y3="0.0048"
                           yFract="0.00056872"
                           z3="8.48325"
                           zFract="0.38178443"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10975"
                           xFract="0.24997038"
                           y3="2.11031"
                           yFract="0.25003673"
                           z3="6.38804"
                           zFract="0.28749055"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32883"
                           xFract="0.74986137"
                           y3="2.10766"
                           yFract="0.24972275"
                           z3="6.3663"
                           zFract="0.28651215"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22184"
                           xFract="0.50021801"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="4.21051"
                           zFract="0.1894919"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01836"
                           xFract="-0.00217536"
                           y3="2.08269"
                           yFract="0.24676422"
                           z3="8.46097"
                           zFract="0.38078173"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09606"
                           xFract="0.24834834"
                           y3="4.20522"
                           yFract="0.49824882"
                           z3="4.23964"
                           zFract="0.19080288"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24549"
                           xFract="0.50302014"
                           y3="6.34785"
                           yFract="0.75211493"
                           z3="8.42808"
                           zFract="0.37930153"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3477"
                           xFract="0.75209716"
                           y3="0.01171"
                           yFract="0.00138744"
                           z3="4.18285"
                           zFract="0.18824707"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24354"
                           xFract="0.5027891"
                           y3="2.09815"
                           yFract="0.24859597"
                           z3="8.42229"
                           zFract="0.37904095"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33293"
                           xFract="0.75034716"
                           y3="6.32378"
                           yFract="0.74926303"
                           z3="6.35342"
                           zFract="0.28593249"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10563"
                           xFract="0.24948223"
                           y3="4.22045"
                           yFract="0.50005332"
                           z3="8.40769"
                           zFract="0.37838389"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32783"
                           xFract="0.74974289"
                           y3="-0.00177"
                           yFract="-0.00020972"
                           z3="8.6213"
                           zFract="0.3879973"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32015"
                           xFract="0.74883294"
                           y3="4.20548"
                           yFract="0.49827962"
                           z3="8.61239"
                           zFract="0.38759631"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3274"
                           xFract="0.74969194"
                           y3="4.22114"
                           yFract="0.50013507"
                           z3="4.17756"
                           zFract="0.188009"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02234"
                           xFract="-0.00264692"
                           y3="6.33222"
                           yFract="0.75026303"
                           z3="8.5334"
                           zFract="0.3840414"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.27232"
                           xFract="0.50619905"
                           y3="0.01397"
                           yFract="0.00165521"
                           z3="6.38607"
                           zFract="0.28740189"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1025"
                           xFract="0.24911137"
                           y3="0.00879"
                           yFract="0.00104147"
                           z3="4.21565"
                           zFract="0.18972322"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22943"
                           xFract="0.5011173"
                           y3="2.12333"
                           yFract="0.25157938"
                           z3="4.25509"
                           zFract="0.1914982"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10473"
                           xFract="0.24937559"
                           y3="6.34064"
                           yFract="0.75126066"
                           z3="6.37766"
                           zFract="0.2870234"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01442"
                           xFract="-0.00170853"
                           y3="6.31658"
                           yFract="0.74840995"
                           z3="4.21318"
                           zFract="0.18961206"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.06246"
                           xFract="-0.00740047"
                           y3="4.20538"
                           yFract="0.49826777"
                           z3="6.38378"
                           zFract="0.28729883"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0459"
                           xFract="-0.00543839"
                           y3="-0.00328"
                           yFract="-0.00038863"
                           z3="6.40629"
                           zFract="0.28831188"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00169"
                           xFract="0.00020024"
                           y3="2.1162"
                           yFract="0.2507346"
                           z3="6.36193"
                           zFract="0.28631548"/>
                     <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="2.11593"
                           xFract="0.25070261"
                           y3="0.03483"
                           yFract="0.00412678"
                           z3="6.4254"
                           zFract="0.28917192"/>
                     <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="-0.00202"
                           xFract="-0.00023934"
                           y3="0.02874"
                           yFract="0.00340521"
                           z3="4.20747"
                           zFract="0.18935509"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01945"
                           xFract="0.0023045"
                           y3="0.00272"
                           yFract="0.00032227"
                           z3="8.55452"
                           zFract="0.3849919"/>
                     <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="2.0906"
                           xFract="0.24770142"
                           y3="2.12063"
                           yFract="0.25125948"
                           z3="4.28059"
                           zFract="0.19264581"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11205"
                           xFract="0.25024289"
                           y3="2.10884"
                           yFract="0.24986256"
                           z3="8.51577"
                           zFract="0.38324797"/>
                     <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="4.22037"
                           xFract="0.50004384"
                           y3="2.15558"
                           yFract="0.25540047"
                           z3="6.36597"
                           zFract="0.2864973"/>
                     <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="6.33004"
                           xFract="0.75000474"
                           y3="-0.00937"
                           yFract="-0.00111019"
                           z3="6.2257"
                           zFract="0.28018452"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.23446"
                           xFract="0.50171327"
                           y3="-0.0132"
                           yFract="-0.00156398"
                           z3="4.1953"
                           zFract="0.18880738"/>
                     <atom elementType="O"
                           id="a57"
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                           xFract="0.49886611"
                           y3="0.00295"
                           yFract="0.00034953"
                           z3="8.52017"
                           zFract="0.38344599"/>
                     <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"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00074"
                           xFract="-0.00008768"
                           y3="2.11242"
                           yFract="0.25028673"
                           z3="4.27958"
                           zFract="0.19260036"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23455"
                           xFract="0.50172393"
                           y3="4.22614"
                           yFract="0.50072749"
                           z3="6.35304"
                           zFract="0.28591539"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11959"
                           xFract="0.25113626"
                           y3="0.00436"
                           yFract="0.00051659"
                           z3="8.49796"
                           zFract="0.38244644"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10845"
                           xFract="0.24981635"
                           y3="2.10969"
                           yFract="0.24996327"
                           z3="6.39546"
                           zFract="0.28782448"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32935"
                           xFract="0.74992299"
                           y3="2.10704"
                           yFract="0.24964929"
                           z3="6.3770"
                           zFract="0.2869937"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22027"
                           xFract="0.50003199"
                           y3="6.32655"
                           yFract="0.74959123"
                           z3="4.21668"
                           zFract="0.18976958"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01884"
                           xFract="-0.00223223"
                           y3="2.08381"
                           yFract="0.24689692"
                           z3="8.47529"
                           zFract="0.38142619"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.09424"
                           xFract="0.2481327"
                           y3="4.20527"
                           yFract="0.49825474"
                           z3="4.24204"
                           zFract="0.19091089"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24514"
                           xFract="0.50297867"
                           y3="6.34669"
                           yFract="0.75197749"
                           z3="8.43866"
                           zFract="0.37977768"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34762"
                           xFract="0.75208768"
                           y3="0.01278"
                           yFract="0.00151422"
                           z3="4.19113"
                           zFract="0.18861971"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24502"
                           xFract="0.50296445"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="8.43157"
                           zFract="0.3794586"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33179"
                           xFract="0.75021209"
                           y3="6.32539"
                           yFract="0.74945379"
                           z3="6.36254"
                           zFract="0.28634293"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10518"
                           xFract="0.24942891"
                           y3="4.2184"
                           yFract="0.49981043"
                           z3="8.42164"
                           zFract="0.3790117"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32766"
                           xFract="0.74972275"
                           y3="-0.00178"
                           yFract="-0.0002109"
                           z3="8.62682"
                           zFract="0.38824572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32023"
                           xFract="0.74884242"
                           y3="4.20628"
                           yFract="0.49837441"
                           z3="8.61684"
                           zFract="0.38779658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.32731"
                           xFract="0.74968128"
                           y3="4.22003"
                           yFract="0.50000355"
                           z3="4.18492"
                           zFract="0.18834023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.02467"
                           xFract="-0.00292299"
                           y3="6.3310"
                           yFract="0.75011848"
                           z3="8.54363"
                           zFract="0.3845018"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.26894"
                           xFract="0.50579858"
                           y3="0.01485"
                           yFract="0.00175948"
                           z3="6.39218"
                           zFract="0.28767687"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10338"
                           xFract="0.24921564"
                           y3="0.01052"
                           yFract="0.00124645"
                           z3="4.22038"
                           zFract="0.18993609"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23001"
                           xFract="0.50118602"
                           y3="2.12295"
                           yFract="0.25153436"
                           z3="4.26032"
                           zFract="0.19173357"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10498"
                           xFract="0.24940521"
                           y3="6.33993"
                           yFract="0.75117654"
                           z3="6.38675"
                           zFract="0.28743249"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01418"
                           xFract="-0.00168009"
                           y3="6.31664"
                           yFract="0.74841706"
                           z3="4.22033"
                           zFract="0.18993384"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.06192"
                           xFract="-0.00733649"
                           y3="4.20375"
                           yFract="0.49807464"
                           z3="6.39334"
                           zFract="0.28772907"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.04584"
                           xFract="-0.00543128"
                           y3="-0.00285"
                           yFract="-0.00033768"
                           z3="6.41697"
                           zFract="0.28879253"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00076"
                           xFract="0.00009005"
                           y3="2.11571"
                           yFract="0.25067654"
                           z3="6.37267"
                           zFract="0.28679883"/>
                     <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="2.11557"
                           xFract="0.25065995"
                           y3="0.03405"
                           yFract="0.00403436"
                           z3="6.43705"
                           zFract="0.28969622"/>
                     <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="-0.00352"
                           xFract="-0.00041706"
                           y3="0.02714"
                           yFract="0.00321564"
                           z3="4.20975"
                           zFract="0.1894577"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02212"
                           xFract="0.00262085"
                           y3="0.00226"
                           yFract="0.00026777"
                           z3="8.5727"
                           zFract="0.38581008"/>
                     <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="2.08931"
                           xFract="0.24754858"
                           y3="2.12122"
                           yFract="0.25132938"
                           z3="4.28943"
                           zFract="0.19304365"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11404"
                           xFract="0.25047867"
                           y3="2.10761"
                           yFract="0.24971682"
                           z3="8.53155"
                           zFract="0.38395815"/>
                     <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="4.2197"
                           xFract="0.49996445"
                           y3="2.15772"
                           yFract="0.25565403"
                           z3="6.37539"
                           zFract="0.28692124"/>
                     <atom elementType="O"
                           id="a53"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75003081"
                           y3="-0.00564"
                           yFract="-0.00066825"
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                           zFract="0.28058326"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50169194"
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                           xFract="0.49857109"
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                           zFract="0.38390459"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.00698104"
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                           zFract="0.18847435"/>
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                           xFract="0.5000"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.14372"
                           xFract="0.49096209"
                           y3="4.24234"
                           yFract="0.50264692"
                           z3="4.24877"
                           zFract="0.19121377"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.25374"
                           xFract="0.50399763"
                           y3="4.22195"
                           yFract="0.50023104"
                           z3="8.45896"
                           zFract="0.38069127"/>
                     <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="6.30248"
                           xFract="0.74673934"
                           y3="6.36453"
                           yFract="0.75409123"
                           z3="4.2246"
                           zFract="0.19012601"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.3173"
                           xFract="0.74849526"
                           y3="6.38077"
                           yFract="0.7560154"
                           z3="8.50003"
                           zFract="0.3825396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a66" order="S"/>
                     <bond atomRefs2="a1 a49" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a2 a76" order="S"/>
                     <bond atomRefs2="a2 a52" order="S"/>
                     <bond atomRefs2="a2 a74" order="S"/>
                     <bond atomRefs2="a2 a72" order="S"/>
                     <bond atomRefs2="a2 a77" order="S"/>
                     <bond atomRefs2="a2 a64" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a44" order="S"/>
                     <bond atomRefs2="a3 a47" order="S"/>
                     <bond atomRefs2="a3 a57" order="S"/>
                     <bond atomRefs2="a4 a49" order="S"/>
                     <bond atomRefs2="a4 a50" order="S"/>
                     <bond atomRefs2="a4 a44" order="S"/>
                     <bond atomRefs2="a4 a42" order="S"/>
                     <bond atomRefs2="a4 a64" order="S"/>
                     <bond atomRefs2="a4 a52" order="S"/>
                     <bond atomRefs2="a5 a68" order="S"/>
                     <bond atomRefs2="a5 a69" order="S"/>
                     <bond atomRefs2="a5 a63" order="S"/>
                     <bond atomRefs2="a5 a61" order="S"/>
                     <bond atomRefs2="a5 a71" order="S"/>
                     <bond atomRefs2="a6 a46" order="S"/>
                     <bond atomRefs2="a6 a45" order="S"/>
                     <bond atomRefs2="a6 a41" order="S"/>
                     <bond atomRefs2="a6 a43" order="S"/>
                     <bond atomRefs2="a7 a52" order="S"/>
                     <bond atomRefs2="a7 a59" order="S"/>
                     <bond atomRefs2="a7 a60" order="S"/>
                     <bond atomRefs2="a7 a54" order="S"/>
                     <bond atomRefs2="a7 a74" order="S"/>
                     <bond atomRefs2="a8 a66" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a8 a61" order="S"/>
                     <bond atomRefs2="a8 a63" order="S"/>
                     <bond atomRefs2="a8 a41" order="S"/>
                     <bond atomRefs2="a9 a56" order="S"/>
                     <bond atomRefs2="a9 a55" order="S"/>
                     <bond atomRefs2="a9 a51" order="S"/>
                     <bond atomRefs2="a9 a53" order="S"/>
                     <bond atomRefs2="a9 a43" order="S"/>
                     <bond atomRefs2="a10 a41" order="S"/>
                     <bond atomRefs2="a10 a45" order="S"/>
                     <bond atomRefs2="a10 a48" order="S"/>
                     <bond atomRefs2="a10 a65" order="S"/>
                     <bond atomRefs2="a11 a76" order="S"/>
                     <bond atomRefs2="a11 a72" order="S"/>
                     <bond atomRefs2="a11 a79" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a71" order="S"/>
                     <bond atomRefs2="a11 a69" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a47" order="S"/>
                     <bond atomRefs2="a12 a38" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a67" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a76" order="S"/>
                     <bond atomRefs2="a13 a66" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a69" order="S"/>
                     <bond atomRefs2="a13 a63" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a77" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a80" order="S"/>
                     <bond atomRefs2="a14 a70" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a56" order="S"/>
                     <bond atomRefs2="a15 a53" order="S"/>
                     <bond atomRefs2="a15 a40" order="S"/>
                     <bond atomRefs2="a15 a59" order="S"/>
                     <bond atomRefs2="a15 a54" order="S"/>
                     <bond atomRefs2="a16 a58" order="S"/>
                     <bond atomRefs2="a16 a53" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a55" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a57" order="S"/>
                     <bond atomRefs2="a17 a32" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a50" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a35" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a48" order="S"/>
                     <bond atomRefs2="a21 a60" order="S"/>
                     <bond atomRefs2="a21 a57" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a55" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a27 a63" order="S"/>
                     <bond atomRefs2="a27 a65" order="S"/>
                     <bond atomRefs2="a27 a48" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a51" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.001 -0.001 0.004 0.004 0.000 0.009 0.004 0.005 0.006 0.009 -0.000 0.001 -0.001 -0.000 -0.000 -0.000 -0.001 0.001 0.003 0.004 0.011 -0.004 0.011 -0.000 -0.003 0.004 0.000 -0.003 -0.000 0.013 -0.001 0.005 -0.001 0.003 0.007 0.004 0.005 -0.000 0.005 -0.000 0.020 0.015 0.015 0.011 0.008 0.009 0.002 0.004 0.009 0.007 0.003 0.015 0.008 0.006 0.008 0.005 0.002 0.002 0.012 0.004 0.013 0.001 0.007 0.009 0.005 0.010 0.001 0.004 0.004 0.003 0.003 0.005 0.003 0.012 -0.000 0.005 0.005 -0.004 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.002 -0.002 0.009 0.005 -0.003 0.012 0.004 0.003 0.004 0.009 0.000 0.001 0.001 -0.000 0.001 0.000 -0.000 0.002 0.003 0.004 0.007 -0.003 0.008 0.006 -0.001 0.005 0.001 -0.003 -0.004 0.012 0.000 0.007 0.001 0.005 0.007 0.005 0.007 0.002 0.007 0.000 0.221 0.173 0.135 0.163 0.099 0.116 -0.003 0.062 0.117 0.105 -0.001 0.151 0.056 0.082 0.128 0.059 -0.002 0.024 0.159 0.064 0.095 0.020 0.039 0.103 0.045 0.135 0.018 0.091 0.048 0.040 -0.047 0.053 0.059 0.205 -0.074 0.006 0.078 -0.104 0.005 -0.014</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.532 1.344 1.287 1.525 1.219 1.475 1.531 1.269 1.281 1.316 0.000 0.000 0.000 -0.000 0.001 -0.000 -0.000 0.001 0.000 0.001 -0.252 0.231 -0.231 -0.091 0.200 -0.497 -0.055 0.299 0.578 -0.453 0.000 0.010 0.007 0.007 0.009 0.009 0.009 0.006 0.011 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.536 1.342 1.300 1.534 1.216 1.496 1.538 1.277 1.291 1.334 -0.000 0.002 0.001 -0.001 0.002 0.000 -0.001 0.003 0.006 0.009 -0.234 0.225 -0.212 -0.086 0.196 -0.488 -0.054 0.292 0.574 -0.428 -0.000 0.022 0.007 0.016 0.023 0.018 0.021 0.008 0.023 -0.001 0.240 0.189 0.149 0.174 0.107 0.125 -0.002 0.066 0.126 0.112 0.001 0.166 0.065 0.088 0.136 0.064 -0.000 0.026 0.170 0.069 0.108 0.021 0.046 0.112 0.051 0.145 0.020 0.094 0.051 0.043 -0.044 0.058 0.062 0.217 -0.074 0.010 0.083 -0.108 0.005 -0.014</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.351</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.836</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.577</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">16.764</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.02302674</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.01276918</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.01789796</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4449</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3691024E-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="-0.00074"
                        xFract="-0.00008768"
                        y3="2.11242"
                        yFract="0.25028673"
                        z3="4.27958"
                        zFract="0.19260036"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.23455"
                        xFract="0.50172393"
                        y3="4.22614"
                        yFract="0.50072749"
                        z3="6.35304"
                        zFract="0.28591539"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.11959"
                        xFract="0.25113626"
                        y3="0.00436"
                        yFract="0.00051659"
                        z3="8.49796"
                        zFract="0.38244644"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.10845"
                        xFract="0.24981635"
                        y3="2.10969"
                        yFract="0.24996327"
                        z3="6.39546"
                        zFract="0.28782448"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.32935"
                        xFract="0.74992299"
                        y3="2.10704"
                        yFract="0.24964929"
                        z3="6.3770"
                        zFract="0.2869937"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.22027"
                        xFract="0.50003199"
                        y3="6.32655"
                        yFract="0.74959123"
                        z3="4.21668"
                        zFract="0.18976958"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="-0.01884"
                        xFract="-0.00223223"
                        y3="2.08381"
                        yFract="0.24689692"
                        z3="8.47529"
                        zFract="0.38142619"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.09424"
                        xFract="0.2481327"
                        y3="4.20527"
                        yFract="0.49825474"
                        z3="4.24204"
                        zFract="0.19091089"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.24514"
                        xFract="0.50297867"
                        y3="6.34669"
                        yFract="0.75197749"
                        z3="8.43866"
                        zFract="0.37977768"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.34762"
                        xFract="0.75208768"
                        y3="0.01278"
                        yFract="0.00151422"
                        z3="4.19113"
                        zFract="0.18861971"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.24502"
                        xFract="0.50296445"
                        y3="2.09871"
                        yFract="0.24866232"
                        z3="8.43157"
                        zFract="0.3794586"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.33179"
                        xFract="0.75021209"
                        y3="6.32539"
                        yFract="0.74945379"
                        z3="6.36254"
                        zFract="0.28634293"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.10518"
                        xFract="0.24942891"
                        y3="4.2184"
                        yFract="0.49981043"
                        z3="8.42164"
                        zFract="0.3790117"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.32766"
                        xFract="0.74972275"
                        y3="-0.00178"
                        yFract="-0.0002109"
                        z3="8.62682"
                        zFract="0.38824572"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                  <bond atomRefs2="a35 a64" order="S"/>
                  <bond atomRefs2="a35 a62" order="S"/>
                  <bond atomRefs2="a35 a69" order="S"/>
                  <bond atomRefs2="a35 a72" order="S"/>
                  <bond atomRefs2="a36 a66" order="S"/>
                  <bond atomRefs2="a36 a62" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a51" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a73" 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>
