<?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">2024-02-19T11:50:35.000</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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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a4"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="2.109789"
                        zFract="0.09495"/>
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                        x3="2.1100"
                        xFract="0.2500"
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                        zFract="0.37981999"/>
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                        id="a7"
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                        xFract="0.5000"
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                        y3="0.0000"
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                        id="a9"
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
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                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.2500"
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                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="6.3300"
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                        xFract="0.7500"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.5000"
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                        id="a19"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
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                        x3="2.1100"
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                        id="a24"
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
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                        id="a26"
                        x3="4.2200"
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                        y3="2.1100"
                        yFract="0.2500"
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                        id="a27"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.18991"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a36 a79" order="S"/>
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                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a70" order="S"/>
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                  <bond atomRefs2="a37 a50" order="S"/>
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                  <bond atomRefs2="a38 a60" order="S"/>
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                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a77" order="S"/>
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                  <bond atomRefs2="a40 a46" order="S"/>
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                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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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:nupdown">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a25 a61" order="S"/>
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                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
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                     <bond atomRefs2="a27 a76" order="S"/>
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                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
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                     <bond atomRefs2="a29 a45" order="S"/>
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                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a46" 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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10104"
                           xFract="0.24893839"
                           y3="2.10411"
                           yFract="0.24930213"
                           z3="6.36537"
                           zFract="0.2864703"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00465"
                           xFract="0.00055095"
                           y3="4.22457"
                           yFract="0.50054147"
                           z3="6.34918"
                           zFract="0.28574167"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09249"
                           xFract="0.24792536"
                           y3="-0.00239"
                           yFract="-0.00028318"
                           z3="8.41243"
                           zFract="0.37859721"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.32577"
                           xFract="0.74949882"
                           y3="0.0066"
                           yFract="0.00078199"
                           z3="4.21015"
                           zFract="0.1894757"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.00934"
                           xFract="0.00110664"
                           y3="2.11025"
                           yFract="0.25002962"
                           z3="4.21614"
                           zFract="0.18974527"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09258"
                           xFract="0.24793602"
                           y3="6.33553"
                           yFract="0.75065521"
                           z3="6.36012"
                           zFract="0.28623402"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21526"
                           xFract="0.49943839"
                           y3="6.34696"
                           yFract="0.75200948"
                           z3="4.21499"
                           zFract="0.18969352"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22159"
                           xFract="0.50018839"
                           y3="4.20359"
                           yFract="0.49805569"
                           z3="6.32458"
                           zFract="0.28463456"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20564"
                           xFract="0.49829858"
                           y3="6.34737"
                           yFract="0.75205806"
                           z3="8.40783"
                           zFract="0.37839019"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09653"
                           xFract="0.24840403"
                           y3="4.19951"
                           yFract="0.49757227"
                           z3="4.22905"
                           zFract="0.19032628"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01695"
                           xFract="0.00200829"
                           y3="-0.00437"
                           yFract="-0.00051777"
                           z3="6.34215"
                           zFract="0.28542529"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01802"
                           xFract="0.00213507"
                           y3="6.33677"
                           yFract="0.75080213"
                           z3="8.52729"
                           zFract="0.38376643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11538"
                           xFract="0.25063744"
                           y3="0.00804"
                           yFract="0.00095261"
                           z3="4.22226"
                           zFract="0.1900207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21377"
                           xFract="0.49926185"
                           y3="2.10994"
                           yFract="0.24999289"
                           z3="4.20937"
                           zFract="0.18944059"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32785"
                           xFract="0.74974526"
                           y3="4.21479"
                           yFract="0.4993827"
                           z3="4.21582"
                           zFract="0.18973087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01395"
                           xFract="0.00165284"
                           y3="2.10083"
                           yFract="0.24891351"
                           z3="8.51682"
                           zFract="0.38329523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20627"
                           xFract="0.49837322"
                           y3="0.00546"
                           yFract="0.00064692"
                           z3="6.33919"
                           zFract="0.28529208"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35142"
                           xFract="0.75253791"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="8.45812"
                           zFract="0.38065347"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33962"
                           xFract="0.75113981"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="6.33801"
                           zFract="0.28523897"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00611"
                           xFract="0.00072393"
                           y3="6.32736"
                           yFract="0.7496872"
                           z3="4.23476"
                           zFract="0.19058326"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35224"
                           xFract="0.75263507"
                           y3="6.32383"
                           yFract="0.74926896"
                           z3="6.33517"
                           zFract="0.28511116"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08869"
                           xFract="0.24747512"
                           y3="4.2210"
                           yFract="0.50011848"
                           z3="8.44338"
                           zFract="0.3799901"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.35178"
                           xFract="0.75258057"
                           y3="0.00037"
                           yFract="0.00004384"
                           z3="8.47038"
                           zFract="0.38120522"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20868"
                           xFract="0.49865877"
                           y3="2.09793"
                           yFract="0.24856991"
                           z3="8.45766"
                           zFract="0.38063276"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="0.03661"
                           xFract="0.00433768"
                           y3="2.12156"
                           yFract="0.25136967"
                           z3="6.19419"
                           zFract="0.27876643"/>
                     <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="2.07445"
                           xFract="0.24578791"
                           y3="0.00115"
                           yFract="0.00013626"
                           z3="6.36408"
                           zFract="0.28641224"/>
                     <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="-0.0633"
                           xFract="-0.0075"
                           y3="0.04957"
                           yFract="0.00587322"
                           z3="4.25945"
                           zFract="0.19169442"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01389"
                           xFract="0.00164573"
                           y3="0.00783"
                           yFract="0.00092773"
                           z3="8.42815"
                           zFract="0.37930468"/>
                     <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="2.03992"
                           xFract="0.24169668"
                           y3="2.1419"
                           yFract="0.25377962"
                           z3="4.2213"
                           zFract="0.1899775"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09092"
                           xFract="0.24773934"
                           y3="2.09112"
                           yFract="0.24776303"
                           z3="8.43062"
                           zFract="0.37941584"/>
                     <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="4.19127"
                           xFract="0.49659597"
                           y3="2.15251"
                           yFract="0.25503673"
                           z3="6.30582"
                           zFract="0.28379028"/>
                     <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="6.37311"
                           xFract="0.75510782"
                           y3="0.0065"
                           yFract="0.00077014"
                           z3="6.27101"
                           zFract="0.28222367"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
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                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a46" 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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09126"
                           xFract="0.24777962"
                           y3="2.11208"
                           yFract="0.25024645"
                           z3="6.36567"
                           zFract="0.2864838"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0152"
                           xFract="0.00180095"
                           y3="4.21793"
                           yFract="0.49975474"
                           z3="6.33889"
                           zFract="0.28527858"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08738"
                           xFract="0.24731991"
                           y3="-0.00543"
                           yFract="-0.00064336"
                           z3="8.42084"
                           zFract="0.3789757"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33328"
                           xFract="0.75038863"
                           y3="0.00543"
                           yFract="0.00064336"
                           z3="4.20065"
                           zFract="0.18904815"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01312"
                           xFract="0.0015545"
                           y3="2.10963"
                           yFract="0.24995616"
                           z3="4.19479"
                           zFract="0.18878443"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09386"
                           xFract="0.24808768"
                           y3="6.32465"
                           yFract="0.74936611"
                           z3="6.35788"
                           zFract="0.28613321"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20733"
                           xFract="0.49849882"
                           y3="6.3424"
                           yFract="0.75146919"
                           z3="4.21452"
                           zFract="0.18967237"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21404"
                           xFract="0.49929384"
                           y3="4.20645"
                           yFract="0.49839455"
                           z3="6.32039"
                           zFract="0.28444599"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20145"
                           xFract="0.49780213"
                           y3="6.34605"
                           yFract="0.75190166"
                           z3="8.40111"
                           zFract="0.37808776"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09919"
                           xFract="0.24871919"
                           y3="4.20086"
                           yFract="0.49773223"
                           z3="4.22679"
                           zFract="0.19022457"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01689"
                           xFract="0.00200118"
                           y3="-0.00351"
                           yFract="-0.00041588"
                           z3="6.34402"
                           zFract="0.28550945"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01931"
                           xFract="0.00228791"
                           y3="6.3415"
                           yFract="0.75136256"
                           z3="8.55678"
                           zFract="0.38509361"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11831"
                           xFract="0.2509846"
                           y3="0.00809"
                           yFract="0.00095853"
                           z3="4.22472"
                           zFract="0.19013141"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20906"
                           xFract="0.49870379"
                           y3="2.11637"
                           yFract="0.25075474"
                           z3="4.19976"
                           zFract="0.1890081"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="4.21435"
                           yFract="0.49933057"
                           z3="4.20682"
                           zFract="0.18932583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01541"
                           xFract="0.00182583"
                           y3="2.0970"
                           yFract="0.24845972"
                           z3="8.54149"
                           zFract="0.38440549"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20521"
                           xFract="0.49824763"
                           y3="0.00519"
                           yFract="0.00061493"
                           z3="6.34157"
                           zFract="0.28539919"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35002"
                           xFract="0.75237204"
                           y3="4.22348"
                           yFract="0.50041232"
                           z3="8.47057"
                           zFract="0.38121377"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.34963"
                           xFract="0.75232583"
                           y3="2.11504"
                           yFract="0.25059716"
                           z3="6.3453"
                           zFract="0.28556706"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0122"
                           xFract="0.0014455"
                           y3="6.32602"
                           yFract="0.74952844"
                           z3="4.21255"
                           zFract="0.18958371"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.36046"
                           xFract="0.753609"
                           y3="6.32411"
                           yFract="0.74930213"
                           z3="6.33984"
                           zFract="0.28532133"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09017"
                           xFract="0.24765047"
                           y3="4.22421"
                           yFract="0.50049882"
                           z3="8.43416"
                           zFract="0.37957516"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.35929"
                           xFract="0.75347038"
                           y3="-0.00315"
                           yFract="-0.00037322"
                           z3="8.48122"
                           zFract="0.38169307"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20634"
                           xFract="0.49838152"
                           y3="2.09916"
                           yFract="0.24871564"
                           z3="8.46817"
                           zFract="0.38110576"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="0.04141"
                           xFract="0.0049064"
                           y3="2.12908"
                           yFract="0.25226066"
                           z3="6.16116"
                           zFract="0.27727993"/>
                     <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="2.08204"
                           xFract="0.2466872"
                           y3="0.00251"
                           yFract="0.00029739"
                           z3="6.36527"
                           zFract="0.2864658"/>
                     <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="-0.08554"
                           xFract="-0.01013507"
                           y3="0.0643"
                           yFract="0.00761848"
                           z3="4.25564"
                           zFract="0.19152295"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01101"
                           xFract="0.0013045"
                           y3="0.01225"
                           yFract="0.00145142"
                           z3="8.42855"
                           zFract="0.37932268"/>
                     <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="2.00781"
                           xFract="0.23789218"
                           y3="2.1334"
                           yFract="0.25277251"
                           z3="4.21757"
                           zFract="0.18980963"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08505"
                           xFract="0.24704384"
                           y3="2.09047"
                           yFract="0.24768602"
                           z3="8.43288"
                           zFract="0.37951755"/>
                     <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="4.19094"
                           xFract="0.49655687"
                           y3="2.14435"
                           yFract="0.25406991"
                           z3="6.30179"
                           zFract="0.28360891"/>
                     <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="0.75419431"
                           y3="0.0079"
                           yFract="0.00093602"
                           z3="6.27268"
                           zFract="0.28229883"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51042536"
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                           yFract="-0.00151303"
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                           zFract="0.18868317"/>
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                           xFract="0.49875"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.76163507"
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                           yFract="0.23846564"
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                           zFract="0.18839829"/>
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                           xFract="0.75163389"
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                           yFract="0.24910071"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00406517"
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                           yFract="0.74876422"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.2487109"
                           y3="4.21241"
                           yFract="0.49910071"
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                           zFract="0.28308371"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00358294"
                           y3="4.15112"
                           yFract="0.49183886"
                           z3="4.23212"
                           zFract="0.19046445"/>
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                           xFract="0.00065521"
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                           yFract="0.4989455"
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                           zFract="0.37888569"/>
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                           xFract="0.2500"
                           y3="6.3300"
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                           z3="0.0000"
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                           xFract="0.25459953"
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                           zFract="0.19108551"/>
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                           xFract="0.24770142"
                           y3="6.34801"
                           yFract="0.75213389"
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                           xFract="0.5000"
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                           xFract="0.49729739"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
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                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
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                     <bond atomRefs2="a39 a52" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08384"
                           xFract="0.24690047"
                           y3="2.11859"
                           yFract="0.25101777"
                           z3="6.36464"
                           zFract="0.28643744"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02338"
                           xFract="0.00277014"
                           y3="4.21253"
                           yFract="0.49911493"
                           z3="6.33006"
                           zFract="0.28488119"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08396"
                           xFract="0.24691469"
                           y3="-0.00775"
                           yFract="-0.00091825"
                           z3="8.42845"
                           zFract="0.37931818"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.33936"
                           xFract="0.751109"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="4.19349"
                           zFract="0.18872592"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.01578"
                           xFract="0.00186967"
                           y3="2.10914"
                           yFract="0.2498981"
                           z3="4.17805"
                           zFract="0.18803105"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09549"
                           xFract="0.24828081"
                           y3="6.31585"
                           yFract="0.74832346"
                           z3="6.35502"
                           zFract="0.2860045"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.20124"
                           xFract="0.49777725"
                           y3="6.33819"
                           yFract="0.75097038"
                           z3="4.21432"
                           zFract="0.18966337"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20801"
                           xFract="0.49857938"
                           y3="4.2093"
                           yFract="0.49873223"
                           z3="6.31726"
                           zFract="0.28430513"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19865"
                           xFract="0.49747038"
                           y3="6.34439"
                           yFract="0.75170498"
                           z3="8.39692"
                           zFract="0.37789919"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10176"
                           xFract="0.2490237"
                           y3="4.20265"
                           yFract="0.49794431"
                           z3="4.22468"
                           zFract="0.19012961"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01624"
                           xFract="0.00192417"
                           y3="-0.00268"
                           yFract="-0.00031754"
                           z3="6.34504"
                           zFract="0.28555536"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01968"
                           xFract="0.00233175"
                           y3="6.3450"
                           yFract="0.75177725"
                           z3="8.57698"
                           zFract="0.3860027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.12043"
                           xFract="0.25123578"
                           y3="0.00785"
                           yFract="0.00093009"
                           z3="4.22659"
                           zFract="0.19021557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20555"
                           xFract="0.49828791"
                           y3="2.12145"
                           yFract="0.25135664"
                           z3="4.19253"
                           zFract="0.18868272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3149"
                           xFract="0.7482109"
                           y3="4.21419"
                           yFract="0.49931161"
                           z3="4.19984"
                           zFract="0.1890117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01607"
                           xFract="0.00190403"
                           y3="2.09431"
                           yFract="0.248141"
                           z3="8.55824"
                           zFract="0.38515932"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.20486"
                           xFract="0.49820616"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="6.3431"
                           zFract="0.28546805"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34816"
                           xFract="0.75215166"
                           y3="4.22647"
                           yFract="0.50076659"
                           z3="8.47975"
                           zFract="0.38162691"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.35719"
                           xFract="0.75322156"
                           y3="2.11387"
                           yFract="0.25045853"
                           z3="6.35076"
                           zFract="0.28581278"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01679"
                           xFract="0.00198934"
                           y3="6.32505"
                           yFract="0.74941351"
                           z3="4.19446"
                           zFract="0.18876958"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.36616"
                           xFract="0.75428436"
                           y3="6.32456"
                           yFract="0.74935545"
                           z3="6.34333"
                           zFract="0.2854784"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0921"
                           xFract="0.24787915"
                           y3="4.22672"
                           yFract="0.50079621"
                           z3="8.42674"
                           zFract="0.37924122"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.36444"
                           xFract="0.75408057"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="8.4887"
                           zFract="0.3820297"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2049"
                           xFract="0.4982109"
                           y3="2.10057"
                           yFract="0.2488827"
                           z3="8.47584"
                           zFract="0.38145095"/>
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                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
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                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
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                     <bond atomRefs2="a28 a50" order="S"/>
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                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
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                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.0860"
                           xFract="0.2471564"
                           y3="2.10368"
                           yFract="0.24925118"
                           z3="6.36107"
                           zFract="0.28627678"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00569"
                           xFract="0.00067417"
                           y3="4.20931"
                           yFract="0.49873341"
                           z3="6.31969"
                           zFract="0.28441449"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.0905"
                           xFract="0.24768957"
                           y3="-0.00658"
                           yFract="-0.00077962"
                           z3="8.44132"
                           zFract="0.37989739"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3433"
                           xFract="0.75157583"
                           y3="0.00741"
                           yFract="0.00087796"
                           z3="4.21026"
                           zFract="0.18948065"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00311"
                           xFract="-0.00036848"
                           y3="2.09981"
                           yFract="0.24879265"
                           z3="4.15783"
                           zFract="0.18712106"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08164"
                           xFract="0.24663981"
                           y3="6.3237"
                           yFract="0.74925355"
                           z3="6.35934"
                           zFract="0.28619892"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21361"
                           xFract="0.49924289"
                           y3="6.3513"
                           yFract="0.7525237"
                           z3="4.21356"
                           zFract="0.18962916"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21738"
                           xFract="0.49968957"
                           y3="4.19657"
                           yFract="0.49722393"
                           z3="6.31837"
                           zFract="0.28435509"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19629"
                           xFract="0.49719076"
                           y3="6.3511"
                           yFract="0.7525"
                           z3="8.40881"
                           zFract="0.37843429"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09448"
                           xFract="0.24816114"
                           y3="4.19804"
                           yFract="0.4973981"
                           z3="4.21673"
                           zFract="0.18977183"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01414"
                           xFract="0.00167536"
                           y3="-0.00421"
                           yFract="-0.00049882"
                           z3="6.33813"
                           zFract="0.28524437"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01502"
                           xFract="0.00177962"
                           y3="6.3435"
                           yFract="0.75159953"
                           z3="8.59776"
                           zFract="0.38693789"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.13451"
                           xFract="0.25290403"
                           y3="0.01144"
                           yFract="0.00135545"
                           z3="4.23508"
                           zFract="0.19059766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20612"
                           xFract="0.49835545"
                           y3="2.11249"
                           yFract="0.25029502"
                           z3="4.19282"
                           zFract="0.18869577"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30931"
                           xFract="0.74754858"
                           y3="4.21463"
                           yFract="0.49936374"
                           z3="4.19636"
                           zFract="0.18885509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01362"
                           xFract="0.00161374"
                           y3="2.09943"
                           yFract="0.24874763"
                           z3="8.58219"
                           zFract="0.38623717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21246"
                           xFract="0.49910664"
                           y3="0.01553"
                           yFract="0.00184005"
                           z3="6.34884"
                           zFract="0.28572637"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35043"
                           xFract="0.75242062"
                           y3="4.22977"
                           yFract="0.50115758"
                           z3="8.48531"
                           zFract="0.38187714"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.36416"
                           xFract="0.75404739"
                           y3="2.11123"
                           yFract="0.25014573"
                           z3="6.36218"
                           zFract="0.28632673"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01228"
                           xFract="0.00145498"
                           y3="6.3266"
                           yFract="0.74959716"
                           z3="4.1906"
                           zFract="0.18859586"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.38479"
                           xFract="0.75649171"
                           y3="6.32613"
                           yFract="0.74954147"
                           z3="6.34727"
                           zFract="0.28565572"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0901"
                           xFract="0.24764218"
                           y3="4.22856"
                           yFract="0.50101422"
                           z3="8.42999"
                           zFract="0.37938749"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.35733"
                           xFract="0.75323815"
                           y3="-0.0075"
                           yFract="-0.00088863"
                           z3="8.49985"
                           zFract="0.3825315"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20383"
                           xFract="0.49808412"
                           y3="2.0955"
                           yFract="0.24828199"
                           z3="8.48244"
                           zFract="0.38174797"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="0.03793"
                           xFract="0.00449408"
                           y3="2.13527"
                           yFract="0.25299408"
                           z3="6.12473"
                           zFract="0.27564041"/>
                     <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="2.09563"
                           xFract="0.24829739"
                           y3="0.00053"
                           yFract="0.0000628"
                           z3="6.36006"
                           zFract="0.28623132"/>
                     <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="-0.11192"
                           xFract="-0.01326066"
                           y3="0.07225"
                           yFract="0.00856043"
                           z3="4.23067"
                           zFract="0.19039919"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00362"
                           xFract="0.00042891"
                           y3="0.02642"
                           yFract="0.00313033"
                           z3="8.44046"
                           zFract="0.37985869"/>
                     <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="1.95142"
                           xFract="0.2312109"
                           y3="2.11124"
                           yFract="0.25014692"
                           z3="4.1997"
                           zFract="0.1890054"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.07023"
                           xFract="0.24528791"
                           y3="2.09088"
                           yFract="0.2477346"
                           z3="8.44082"
                           zFract="0.37987489"/>
                     <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="4.19336"
                           xFract="0.4968436"
                           y3="2.13792"
                           yFract="0.25330806"
                           z3="6.29183"
                           zFract="0.28316067"/>
                     <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="6.3482"
                           xFract="0.7521564"
                           y3="0.00996"
                           yFract="0.00118009"
                           z3="6.30334"
                           zFract="0.28367867"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.35566"
                           xFract="0.51607346"
                           y3="0.01848"
                           yFract="0.00218957"
                           z3="4.20005"
                           zFract="0.18902115"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21593"
                           xFract="0.49951777"
                           y3="0.00161"
                           yFract="0.00019076"
                           z3="8.51122"
                           zFract="0.3830432"/>
                     <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="6.49126"
                           xFract="0.76910664"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a43" 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="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08066"
                           xFract="0.2465237"
                           y3="2.10285"
                           yFract="0.24915284"
                           z3="6.3581"
                           zFract="0.28614311"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00567"
                           xFract="0.0006718"
                           y3="4.20317"
                           yFract="0.49800592"
                           z3="6.31871"
                           zFract="0.28437039"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08723"
                           xFract="0.24730213"
                           y3="-0.00386"
                           yFract="-0.00045735"
                           z3="8.4444"
                           zFract="0.380036"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3527"
                           xFract="0.75268957"
                           y3="0.00972"
                           yFract="0.00115166"
                           z3="4.21306"
                           zFract="0.18960666"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0069"
                           xFract="0.00081754"
                           y3="2.09914"
                           yFract="0.24871327"
                           z3="4.16684"
                           zFract="0.18752655"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08257"
                           xFract="0.24675"
                           y3="6.32457"
                           yFract="0.74935664"
                           z3="6.36303"
                           zFract="0.28636499"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.21946"
                           xFract="0.49993602"
                           y3="6.35776"
                           yFract="0.7532891"
                           z3="4.22176"
                           zFract="0.1899982"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22166"
                           xFract="0.50019668"
                           y3="4.19869"
                           yFract="0.49747512"
                           z3="6.32135"
                           zFract="0.2844892"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19665"
                           xFract="0.49723341"
                           y3="6.3500"
                           yFract="0.75236967"
                           z3="8.40995"
                           zFract="0.3784856"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09049"
                           xFract="0.24768839"
                           y3="4.19408"
                           yFract="0.49692891"
                           z3="4.22168"
                           zFract="0.1899946"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01421"
                           xFract="0.00168365"
                           y3="-0.00094"
                           yFract="-0.00011137"
                           z3="6.3391"
                           zFract="0.28528803"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0132"
                           xFract="0.00156398"
                           y3="6.34287"
                           yFract="0.75152488"
                           z3="8.60429"
                           zFract="0.38723177"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.14384"
                           xFract="0.25400948"
                           y3="0.01358"
                           yFract="0.001609"
                           z3="4.23552"
                           zFract="0.19061746"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20918"
                           xFract="0.49871801"
                           y3="2.10654"
                           yFract="0.24959005"
                           z3="4.19436"
                           zFract="0.18876508"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30743"
                           xFract="0.74732583"
                           y3="4.21399"
                           yFract="0.49928791"
                           z3="4.19832"
                           zFract="0.18894329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01182"
                           xFract="0.00140047"
                           y3="2.10234"
                           yFract="0.24909242"
                           z3="8.59096"
                           zFract="0.38663186"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.21817"
                           xFract="0.49978318"
                           y3="0.01418"
                           yFract="0.00168009"
                           z3="6.35389"
                           zFract="0.28595365"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3504"
                           xFract="0.75241706"
                           y3="4.22928"
                           yFract="0.50109953"
                           z3="8.48594"
                           zFract="0.38190549"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.36799"
                           xFract="0.75450118"
                           y3="2.11147"
                           yFract="0.25017417"
                           z3="6.37097"
                           zFract="0.28672232"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00722"
                           xFract="0.00085545"
                           y3="6.32785"
                           yFract="0.74974526"
                           z3="4.19003"
                           zFract="0.18857021"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.38401"
                           xFract="0.75639929"
                           y3="6.32488"
                           yFract="0.74939336"
                           z3="6.35291"
                           zFract="0.28590954"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08639"
                           xFract="0.24720261"
                           y3="4.22692"
                           yFract="0.50081991"
                           z3="8.42703"
                           zFract="0.37925428"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3567"
                           xFract="0.75316351"
                           y3="-0.00578"
                           yFract="-0.00068483"
                           z3="8.50602"
                           zFract="0.38280918"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20277"
                           xFract="0.49795853"
                           y3="2.09798"
                           yFract="0.24857583"
                           z3="8.48427"
                           zFract="0.38183033"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="0.03184"
                           xFract="0.00377251"
                           y3="2.12713"
                           yFract="0.25202962"
                           z3="6.12426"
                           zFract="0.27561926"/>
                     <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="2.09343"
                           xFract="0.24803673"
                           y3="-0.00172"
                           yFract="-0.00020379"
                           z3="6.36393"
                           zFract="0.28640549"/>
                     <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="-0.11382"
                           xFract="-0.01348578"
                           y3="0.05667"
                           yFract="0.00671445"
                           z3="4.23119"
                           zFract="0.19042259"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0035"
                           xFract="0.00041469"
                           y3="0.0322"
                           yFract="0.00381517"
                           z3="8.44762"
                           zFract="0.38018092"/>
                     <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="1.92795"
                           xFract="0.22843009"
                           y3="2.1019"
                           yFract="0.24904028"
                           z3="4.19078"
                           zFract="0.18860396"/>
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                           xFract="0.24484953"
                           y3="2.08761"
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                           zFract="0.09495005"/>
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                           xFract="0.74636848"
                           y3="6.45713"
                           yFract="0.7650628"
                           z3="4.1869"
                           zFract="0.18842934"/>
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                           xFract="0.75154265"
                           y3="6.32795"
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.0793"
                           xFract="0.24636256"
                           y3="2.10383"
                           yFract="0.24926896"
                           z3="6.35869"
                           zFract="0.28616967"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00659"
                           xFract="0.00078081"
                           y3="4.20228"
                           yFract="0.49790047"
                           z3="6.31853"
                           zFract="0.28436229"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08274"
                           xFract="0.24677014"
                           y3="-0.00206"
                           yFract="-0.00024408"
                           z3="8.44502"
                           zFract="0.38006391"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35704"
                           xFract="0.75320379"
                           y3="0.01336"
                           yFract="0.00158294"
                           z3="4.21337"
                           zFract="0.18962061"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00792"
                           xFract="-0.00093839"
                           y3="2.09428"
                           yFract="0.24813744"
                           z3="4.16476"
                           zFract="0.18743294"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08251"
                           xFract="0.24674289"
                           y3="6.32401"
                           yFract="0.74929028"
                           z3="6.36345"
                           zFract="0.28638389"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22009"
                           xFract="0.50001066"
                           y3="6.35968"
                           yFract="0.75351659"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2217"
                           xFract="0.50020142"
                           y3="4.19949"
                           yFract="0.49756991"
                           z3="6.32291"
                           zFract="0.28455941"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19739"
                           xFract="0.49732109"
                           y3="6.34776"
                           yFract="0.75210427"
                           z3="8.41177"
                           zFract="0.37856751"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08979"
                           xFract="0.24760545"
                           y3="4.19489"
                           yFract="0.49702488"
                           z3="4.22263"
                           zFract="0.19003735"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01479"
                           xFract="0.00175237"
                           y3="-0.0015"
                           yFract="-0.00017773"
                           z3="6.34398"
                           zFract="0.28550765"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01228"
                           xFract="0.00145498"
                           y3="6.34299"
                           yFract="0.7515391"
                           z3="8.60556"
                           zFract="0.38728893"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.14718"
                           xFract="0.25440521"
                           y3="0.01291"
                           yFract="0.00152962"
                           z3="4.23393"
                           zFract="0.1905459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21365"
                           xFract="0.49924763"
                           y3="2.1070"
                           yFract="0.24964455"
                           z3="4.19583"
                           zFract="0.18883123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30727"
                           xFract="0.74730687"
                           y3="4.21154"
                           yFract="0.49899763"
                           z3="4.20024"
                           zFract="0.1890297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01002"
                           xFract="0.0011872"
                           y3="2.10265"
                           yFract="0.24912915"
                           z3="8.59596"
                           zFract="0.38685689"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2218"
                           xFract="0.50021327"
                           y3="0.01314"
                           yFract="0.00155687"
                           z3="6.36009"
                           zFract="0.28623267"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34972"
                           xFract="0.75233649"
                           y3="4.22827"
                           yFract="0.50097986"
                           z3="8.4880"
                           zFract="0.3819982"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.36824"
                           xFract="0.75453081"
                           y3="2.11118"
                           yFract="0.25013981"
                           z3="6.37589"
                           zFract="0.28694374"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00664"
                           xFract="0.00078673"
                           y3="6.32845"
                           yFract="0.74981635"
                           z3="4.19203"
                           zFract="0.18866022"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.38371"
                           xFract="0.75636374"
                           y3="6.32412"
                           yFract="0.74930332"
                           z3="6.35884"
                           zFract="0.28617642"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08261"
                           xFract="0.24675474"
                           y3="4.22586"
                           yFract="0.50069431"
                           z3="8.42178"
                           zFract="0.379018"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.35916"
                           xFract="0.75345498"
                           y3="-0.00407"
                           yFract="-0.00048223"
                           z3="8.51131"
                           zFract="0.38304725"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20218"
                           xFract="0.49788863"
                           y3="2.10044"
                           yFract="0.2488673"
                           z3="8.48455"
                           zFract="0.38184293"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="0.03108"
                           xFract="0.00368246"
                           y3="2.12199"
                           yFract="0.25142062"
                           z3="6.13201"
                           zFract="0.27596805"/>
                     <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="2.09362"
                           xFract="0.24805924"
                           y3="-0.00185"
                           yFract="-0.00021919"
                           z3="6.3701"
                           zFract="0.28668317"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a46" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
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                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
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                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.07881"
                           xFract="0.2463045"
                           y3="2.10315"
                           yFract="0.24918839"
                           z3="6.35854"
                           zFract="0.28616292"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00576"
                           xFract="0.00068246"
                           y3="4.20203"
                           yFract="0.49787085"
                           z3="6.31689"
                           zFract="0.28428848"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08003"
                           xFract="0.24644905"
                           y3="-0.00158"
                           yFract="-0.0001872"
                           z3="8.44609"
                           zFract="0.38011206"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35724"
                           xFract="0.75322749"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="4.21802"
                           zFract="0.18982988"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00421"
                           xFract="-0.00049882"
                           y3="2.08986"
                           yFract="0.24761374"
                           z3="4.16581"
                           zFract="0.1874802"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08201"
                           xFract="0.24668365"
                           y3="6.32445"
                           yFract="0.74934242"
                           z3="6.3645"
                           zFract="0.28643114"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22166"
                           xFract="0.50019668"
                           y3="6.36108"
                           yFract="0.75368246"
                           z3="4.22599"
                           zFract="0.19018857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2194"
                           xFract="0.49992891"
                           y3="4.19789"
                           yFract="0.49738033"
                           z3="6.32415"
                           zFract="0.28461521"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19715"
                           xFract="0.49729265"
                           y3="6.34612"
                           yFract="0.75190995"
                           z3="8.41721"
                           zFract="0.37881233"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08765"
                           xFract="0.2473519"
                           y3="4.1945"
                           yFract="0.49697867"
                           z3="4.21933"
                           zFract="0.18988884"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01642"
                           xFract="0.0019455"
                           y3="-0.00409"
                           yFract="-0.0004846"
                           z3="6.35159"
                           zFract="0.28585014"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01207"
                           xFract="0.00143009"
                           y3="6.34239"
                           yFract="0.75146801"
                           z3="8.60625"
                           zFract="0.38731998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.14606"
                           xFract="0.25427251"
                           y3="0.01333"
                           yFract="0.00157938"
                           z3="4.23286"
                           zFract="0.19049775"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21765"
                           xFract="0.49972156"
                           y3="2.10972"
                           yFract="0.24996682"
                           z3="4.19802"
                           zFract="0.18892979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30866"
                           xFract="0.74747156"
                           y3="4.20938"
                           yFract="0.49874171"
                           z3="4.20189"
                           zFract="0.18910396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00876"
                           xFract="0.00103791"
                           y3="2.1029"
                           yFract="0.24915877"
                           z3="8.60124"
                           zFract="0.38709451"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22515"
                           xFract="0.50061019"
                           y3="0.01266"
                           yFract="0.0015"
                           z3="6.36953"
                           zFract="0.28665752"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34953"
                           xFract="0.75231398"
                           y3="4.22733"
                           yFract="0.50086848"
                           z3="8.49261"
                           zFract="0.38220567"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.36828"
                           xFract="0.75453555"
                           y3="2.10981"
                           yFract="0.24997749"
                           z3="6.38246"
                           zFract="0.28723942"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00723"
                           xFract="0.00085664"
                           y3="6.32816"
                           yFract="0.74978199"
                           z3="4.19747"
                           zFract="0.18890504"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.38535"
                           xFract="0.75655806"
                           y3="6.32427"
                           yFract="0.74932109"
                           z3="6.36497"
                           zFract="0.2864523"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07924"
                           xFract="0.24635545"
                           y3="4.22595"
                           yFract="0.50070498"
                           z3="8.41619"
                           zFract="0.37876643"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.36144"
                           xFract="0.75372512"
                           y3="-0.00255"
                           yFract="-0.00030213"
                           z3="8.51962"
                           zFract="0.38342124"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20136"
                           xFract="0.49779147"
                           y3="2.10148"
                           yFract="0.24899052"
                           z3="8.48573"
                           zFract="0.38189604"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="0.02912"
                           xFract="0.00345024"
                           y3="2.12005"
                           yFract="0.25119076"
                           z3="6.13999"
                           zFract="0.27632718"/>
                     <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="2.09604"
                           xFract="0.24834597"
                           y3="-0.00223"
                           yFract="-0.00026422"
                           z3="6.37786"
                           zFract="0.2870324"/>
                     <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="-0.11259"
                           xFract="-0.01334005"
                           y3="0.01852"
                           yFract="0.00219431"
                           z3="4.24708"
                           zFract="0.19113771"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00479"
                           xFract="0.00056754"
                           y3="0.03754"
                           yFract="0.00444787"
                           z3="8.46641"
                           zFract="0.38102655"/>
                     <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="1.92006"
                           xFract="0.22749526"
                           y3="2.09155"
                           yFract="0.24781398"
                           z3="4.19498"
                           zFract="0.18879298"/>
                     <atom elementType="O"
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                           x3="2.06364"
                           xFract="0.24450711"
                           y3="2.0875"
                           yFract="0.24733412"
                           z3="8.43806"
                           zFract="0.37975068"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49719194"
                           y3="2.13078"
                           yFract="0.25246209"
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                           zFract="0.28354635"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.754391"
                           y3="0.01115"
                           yFract="0.00132109"
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                           zFract="0.28660081"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51943602"
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                           yFract="0.00634953"
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                           xFract="0.49982701"
                           y3="0.00258"
                           yFract="0.00030569"
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                           zFract="0.38425473"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.77071801"
                           y3="1.97793"
                           yFract="0.2343519"
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                           zFract="0.18794329"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.35808"
                           xFract="0.75332701"
                           y3="2.12886"
                           yFract="0.2522346"
                           z3="8.54206"
                           zFract="0.38443114"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.02842"
                           xFract="0.0033673"
                           y3="6.30961"
                           yFract="0.74758412"
                           z3="6.22967"
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                     <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="2.1040"
                           xFract="0.2492891"
                           y3="4.20566"
                           yFract="0.49830095"
                           z3="6.27964"
                           zFract="0.28261206"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
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                     <bond atomRefs2="a36 a72" order="S"/>
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                     <bond atomRefs2="a37 a70" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="2.10268"
                           yFract="0.2491327"
                           z3="6.35841"
                           zFract="0.28615707"/>
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                           xFract="0.00061848"
                           y3="4.20199"
                           yFract="0.49786611"
                           z3="6.31602"
                           zFract="0.28424932"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
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                     <atom elementType="Ni"
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                           x3="2.07905"
                           xFract="0.24633294"
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                           yFract="-0.00017891"
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                           zFract="0.38013456"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.75318483"
                           y3="0.00961"
                           yFract="0.00113863"
                           z3="4.22048"
                           zFract="0.18994059"/>
                     <atom elementType="Ni"
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                           yFract="0.24739573"
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                           zFract="0.1875153"/>
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                           y3="6.32475"
                           yFract="0.74937796"
                           z3="6.36502"
                           zFract="0.28645455"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5002891"
                           y3="6.36162"
                           yFract="0.75374645"
                           z3="4.2260"
                           zFract="0.19018902"/>
                     <atom elementType="Mg"
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                           x3="4.21817"
                           xFract="0.49978318"
                           y3="4.19695"
                           yFract="0.49726896"
                           z3="6.32464"
                           zFract="0.28463726"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19694"
                           xFract="0.49726777"
                           y3="6.34548"
                           yFract="0.75183412"
                           z3="8.41993"
                           zFract="0.37893474"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08658"
                           xFract="0.24722512"
                           y3="4.19421"
                           yFract="0.49694431"
                           z3="4.21747"
                           zFract="0.18980513"/>
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                           id="a19"
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                           xFract="0.00204147"
                           y3="-0.00542"
                           yFract="-0.00064218"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00142891"
                           y3="6.34206"
                           yFract="0.75142891"
                           z3="8.60649"
                           zFract="0.38733078"/>
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                           xFract="0.25415995"
                           y3="0.01362"
                           yFract="0.00161374"
                           z3="4.23246"
                           zFract="0.19047975"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49991825"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="4.19903"
                           zFract="0.18897525"/>
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                           x3="6.30943"
                           xFract="0.7475628"
                           y3="4.20849"
                           yFract="0.49863626"
                           z3="4.20257"
                           zFract="0.18913456"/>
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                           x3="0.00827"
                           xFract="0.00097986"
                           y3="2.10301"
                           yFract="0.2491718"
                           z3="8.60353"
                           zFract="0.38719757"/>
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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="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22655"
                           xFract="0.50077607"
                           y3="0.01251"
                           yFract="0.00148223"
                           z3="6.37393"
                           zFract="0.28685554"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
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                     <bond atomRefs2="a31 a56" order="S"/>
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.07917"
                           xFract="0.24634716"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="6.35936"
                           zFract="0.28619982"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00321"
                           xFract="0.00038033"
                           y3="4.20088"
                           yFract="0.4977346"
                           z3="6.31563"
                           zFract="0.28423177"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08192"
                           xFract="0.24667299"
                           y3="-0.00284"
                           yFract="-0.00033649"
                           z3="8.45086"
                           zFract="0.38032673"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.35848"
                           xFract="0.75337441"
                           y3="0.00803"
                           yFract="0.00095142"
                           z3="4.22857"
                           zFract="0.19030468"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00525"
                           xFract="-0.00062204"
                           y3="2.08499"
                           yFract="0.24703673"
                           z3="4.17462"
                           zFract="0.18787669"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.08498"
                           xFract="0.24703555"
                           y3="6.32502"
                           yFract="0.74940995"
                           z3="6.36765"
                           zFract="0.28657291"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22501"
                           xFract="0.5005936"
                           y3="6.36305"
                           yFract="0.75391588"
                           z3="4.22685"
                           zFract="0.19022727"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21533"
                           xFract="0.49944668"
                           y3="4.19639"
                           yFract="0.49720261"
                           z3="6.32563"
                           zFract="0.28468182"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.1949"
                           xFract="0.49702607"
                           y3="6.34507"
                           yFract="0.75178555"
                           z3="8.4263"
                           zFract="0.37922142"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08454"
                           xFract="0.24698341"
                           y3="4.19382"
                           yFract="0.4968981"
                           z3="4.21497"
                           zFract="0.18969262"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01853"
                           xFract="0.0021955"
                           y3="-0.00816"
                           yFract="-0.00096682"
                           z3="6.36117"
                           zFract="0.28628128"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01308"
                           xFract="0.00154976"
                           y3="6.33944"
                           yFract="0.75111848"
                           z3="8.60902"
                           zFract="0.38744464"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.13974"
                           xFract="0.2535237"
                           y3="0.01361"
                           yFract="0.00161256"
                           z3="4.23405"
                           zFract="0.19055131"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22207"
                           xFract="0.50024526"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="4.20148"
                           zFract="0.18908551"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31309"
                           xFract="0.74799645"
                           y3="4.20641"
                           yFract="0.49838981"
                           z3="4.20342"
                           zFract="0.18917282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01006"
                           xFract="0.00119194"
                           y3="2.10447"
                           yFract="0.24934479"
                           z3="8.60813"
                           zFract="0.38740459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22851"
                           xFract="0.50100829"
                           y3="0.01118"
                           yFract="0.00132464"
                           z3="6.38111"
                           zFract="0.28717867"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.35012"
                           xFract="0.75238389"
                           y3="4.22802"
                           yFract="0.50095024"
                           z3="8.49999"
                           zFract="0.3825378"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3699"
                           xFract="0.75472749"
                           y3="2.10774"
                           yFract="0.24973223"
                           z3="6.38878"
                           zFract="0.28752385"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0092"
                           xFract="0.00109005"
                           y3="6.32712"
                           yFract="0.74965877"
                           z3="4.20678"
                           zFract="0.18932403"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.38654"
                           xFract="0.75669905"
                           y3="6.32446"
                           yFract="0.7493436"
                           z3="6.37101"
                           zFract="0.28672412"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07837"
                           xFract="0.24625237"
                           y3="4.22751"
                           yFract="0.50088981"
                           z3="8.4127"
                           zFract="0.37860936"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.36195"
                           xFract="0.75378555"
                           y3="-0.00242"
                           yFract="-0.00028673"
                           z3="8.53307"
                           zFract="0.38402655"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19887"
                           xFract="0.49749645"
                           y3="2.10147"
                           yFract="0.24898934"
                           z3="8.49008"
                           zFract="0.38209181"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           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="0.02822"
                           xFract="0.0033436"
                           y3="2.12266"
                           yFract="0.2515"
                           z3="6.14232"
                           zFract="0.27643204"/>
                     <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="2.09901"
                           xFract="0.24869787"
                           y3="-0.00299"
                           yFract="-0.00035427"
                           z3="6.38581"
                           zFract="0.28739019"/>
                     <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="-0.1171"
                           xFract="-0.01387441"
                           y3="-0.01157"
                           yFract="-0.00137085"
                           z3="4.25585"
                           zFract="0.1915324"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00406"
                           xFract="0.00048104"
                           y3="0.03713"
                           yFract="0.00439929"
                           z3="8.48295"
                           zFract="0.38177093"/>
                     <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="1.9228"
                           xFract="0.22781991"
                           y3="2.08675"
                           yFract="0.24724526"
                           z3="4.20134"
                           zFract="0.18907921"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05919"
                           xFract="0.24397986"
                           y3="2.0860"
                           yFract="0.2471564"
                           z3="8.43512"
                           zFract="0.37961836"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a47" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a46" 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">0.005 0.005 -0.001 0.008 0.007 0.004 0.001 0.005 0.003 0.004 0.002 0.002 -0.001 0.003 0.001 -0.000 -0.000 0.001 0.001 0.002 -0.001 -0.004 0.003 0.000 0.006 0.003 0.002 -0.001 -0.001 0.005 -0.002 0.006 -0.001 0.005 0.003 0.005 0.004 0.010 0.000 0.002 0.010 0.012 0.002 0.013 0.001 0.008 0.005 0.008 0.010 0.010 0.010 0.002 0.009 0.006 -0.002 -0.003 0.004 0.004 0.009 0.002 -0.000 0.010 0.012 0.014 0.003 0.006 0.005 0.003 0.004 0.010 0.002 0.004 0.005 0.003 0.007 0.000 0.001 -0.001 0.002 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.007 0.009 -0.002 0.008 0.009 0.009 -0.004 -0.001 -0.000 0.005 0.003 0.002 -0.002 0.004 0.002 0.001 -0.000 0.000 0.001 0.002 -0.006 -0.001 0.004 0.001 0.006 0.002 0.002 0.001 -0.000 0.005 -0.002 0.009 -0.000 0.008 0.007 0.006 0.004 0.010 -0.000 -0.004 0.063 0.136 -0.017 0.174 0.008 0.077 0.078 0.136 0.058 0.136 -0.022 0.009 0.082 0.074 -0.103 -0.098 0.045 0.078 0.056 0.026 -0.026 0.117 0.147 0.154 -0.010 -0.004 0.105 0.042 0.032 0.141 -0.015 0.048 0.010 0.025 0.086 -0.044 0.013 -0.009 0.007 0.037</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.527 1.512 1.392 1.502 1.521 1.404 1.016 0.885 0.788 1.516 0.001 0.001 -0.001 0.001 0.001 0.000 -0.000 -0.001 0.000 0.000 -0.078 0.230 -0.247 -0.166 -0.436 -0.451 -0.390 0.115 0.038 -0.496 -0.003 0.012 0.000 0.009 0.010 0.008 0.005 0.008 0.001 -0.020 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">1.538 1.527 1.388 1.518 1.537 1.417 1.012 0.889 0.790 1.526 0.006 0.005 -0.003 0.007 0.004 0.001 -0.001 -0.000 0.003 0.005 -0.085 0.225 -0.240 -0.165 -0.425 -0.445 -0.386 0.115 0.037 -0.486 -0.008 0.028 -0.001 0.023 0.019 0.019 0.013 0.028 0.001 -0.022 0.074 0.147 -0.014 0.187 0.008 0.084 0.084 0.145 0.068 0.147 -0.012 0.011 0.091 0.080 -0.105 -0.101 0.049 0.082 0.065 0.028 -0.026 0.127 0.159 0.168 -0.007 0.002 0.110 0.046 0.037 0.152 -0.013 0.052 0.015 0.028 0.093 -0.044 0.013 -0.010 0.009 0.039</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.308</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.958</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.216</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.482</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.35862135</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.35295384</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.35578759</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5452</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3508397E-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="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.08097"
                        xFract="0.24656043"
                        y3="2.10186"
                        yFract="0.24903555"
                        z3="6.36014"
                        zFract="0.28623492"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00469"
                        xFract="0.00055569"
                        y3="4.20272"
                        yFract="0.49795261"
                        z3="6.31816"
                        zFract="0.28434563"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.08442"
                        xFract="0.24696919"
                        y3="-0.00354"
                        yFract="-0.00041943"
                        z3="8.45524"
                        zFract="0.38052385"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.35583"
                        xFract="0.75306043"
                        y3="0.00444"
                        yFract="0.00052607"
                        z3="4.22854"
                        zFract="0.19030333"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.00229"
                        xFract="-0.00027133"
                        y3="2.08564"
                        yFract="0.24711374"
                        z3="4.17134"
                        zFract="0.18772907"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.08751"
                        xFract="0.24733531"
                        y3="6.32302"
                        yFract="0.74917299"
                        z3="6.36874"
                        zFract="0.28662196"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.22492"
                        xFract="0.50058294"
                        y3="6.36381"
                        yFract="0.75400592"
                        z3="4.22874"
                        zFract="0.19031233"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.21564"
                        xFract="0.49948341"
                        y3="4.19779"
                        yFract="0.49736848"
                        z3="6.32523"
                        zFract="0.28466382"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.19421"
                        xFract="0.49694431"
                        y3="6.34488"
                        yFract="0.75176303"
                        z3="8.42719"
                        zFract="0.37926148"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.08585"
                        xFract="0.24713863"
                        y3="4.19406"
                        yFract="0.49692654"
                        z3="4.21701"
                        zFract="0.18978443"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.01863"
                        xFract="0.00220735"
                        y3="-0.00979"
                        yFract="-0.00115995"
                        z3="6.36331"
                        zFract="0.28637759"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.01311"
                        xFract="0.00155332"
                        y3="6.3378"
                        yFract="0.75092417"
                        z3="8.61205"
                        zFract="0.38758101"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.13648"
                        xFract="0.25313744"
                        y3="0.01271"
                        yFract="0.00150592"
                        z3="4.23606"
                        zFract="0.19064176"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.22171"
                        xFract="0.50020261"
                        y3="2.10937"
                        yFract="0.24992536"
                        z3="4.20271"
                        zFract="0.18914086"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.31491"
                        xFract="0.74821209"
                        y3="4.20578"
                        yFract="0.49831517"
                        z3="4.20348"
                        zFract="0.18917552"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.01083"
                        xFract="0.00128318"
                        y3="2.10459"
                        yFract="0.249359"
                        z3="8.61072"
                        zFract="0.38752115"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="4.22789"
                        xFract="0.50093483"
                        y3="0.0104"
                        yFract="0.00123223"
                        z3="6.37982"
                        zFract="0.28712061"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.34976"
                        xFract="0.75234123"
                        y3="4.22897"
                        yFract="0.5010628"
                        z3="8.50091"
                        zFract="0.38257921"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.36965"
                        xFract="0.75469787"
                        y3="2.1085"
                        yFract="0.24982227"
                        z3="6.39011"
                        zFract="0.28758371"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.01044"
                        xFract="0.00123697"
                        y3="6.32633"
                        yFract="0.74956517"
                        z3="4.20945"
                        zFract="0.18944419"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.38499"
                        xFract="0.7565154"
                        y3="6.32285"
                        yFract="0.74915284"
                        z3="6.37044"
                        zFract="0.28669847"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.07967"
                        xFract="0.2464064"
                        y3="4.22796"
                        yFract="0.50094313"
                        z3="8.41449"
                        zFract="0.37868992"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.36127"
                        xFract="0.75370498"
                        y3="-0.00356"
                        yFract="-0.0004218"
                        z3="8.53713"
                        zFract="0.38420927"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.19802"
                        xFract="0.49739573"
                        y3="2.10184"
                        yFract="0.24903318"
                        z3="8.49291"
                        zFract="0.38221917"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        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="0.02846"
                        xFract="0.00337204"
                        y3="2.12341"
                        yFract="0.25158886"
                        z3="6.13716"
                        zFract="0.27619982"/>
                  <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="2.0971"
                        xFract="0.24847156"
                        y3="-0.00309"
                        yFract="-0.00036611"
                        z3="6.38542"
                        zFract="0.28737264"/>
                  <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="-0.1194"
                        xFract="-0.01414692"
                        y3="-0.01096"
                        yFract="-0.00129858"
                        z3="4.25701"
                        zFract="0.19158461"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.00274"
                        xFract="0.00032464"
                        y3="0.03506"
                        yFract="0.00415403"
                        z3="8.48477"
                        zFract="0.38185284"/>
                  <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="1.92453"
                        xFract="0.22802488"
                        y3="2.08845"
                        yFract="0.24744668"
                        z3="4.20189"
                        zFract="0.18910396"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.05628"
                        xFract="0.24363507"
                        y3="2.08235"
                        yFract="0.24672393"
                        z3="8.43643"
                        zFract="0.37967732"/>
                  <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="4.19892"
                        xFract="0.49750237"
                        y3="2.13051"
                        yFract="0.25243009"
                        z3="6.31095"
                        zFract="0.28402115"/>
                  <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="6.36704"
                        xFract="0.75438863"
                        y3="0.00831"
                        yFract="0.0009846"
                        z3="6.37998"
                        zFract="0.28712781"/>
                  <atom elementType="O"
                        id="a55"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.38392"
                        xFract="0.5194218"
                        y3="0.0574"
                        yFract="0.00680095"
                        z3="4.21958"
                        zFract="0.18990009"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.22205"
                        xFract="0.50024289"
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      </module>
   </module>
</module>
