<?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">2023-12-24T03:06:15.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <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="6.3300"
                        yFract="0.7500"
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                        zFract="0.18991"/>
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                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="2.1100"
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                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a7"
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                        xFract="0.5000"
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                        y3="6.3300"
                        yFract="0.7500"
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                        id="a9"
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                        xFract="0.2500"
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                        yFract="0.0000"
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                        zFract="0.37981999"/>
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                        xFract="0.7500"
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                        id="a12"
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                        yFract="0.5000"
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                        yFract="0.0000"
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                        zFract="0.09495"/>
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                        id="a16"
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                        y3="4.2200"
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                        y3="6.3300"
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                        id="a20"
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
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                        id="a24"
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                        xFract="0.5000"
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                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
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                        x3="2.1100"
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                        id="a27"
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                        xFract="0.5000"
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                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
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                        yFract="0.2500"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a68" order="S"/>
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                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
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                  <bond atomRefs2="a39 a41" order="S"/>
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                  <bond atomRefs2="a39 a48" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="6.32959"
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                           x3="0.0000"
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                           z3="4.2198"
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                           id="a5"
                           x3="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
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                           z3="4.2198"
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                           id="a7"
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                           z3="8.4396"
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                           z3="4.2198"
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                           id="a9"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="6.3300"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           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="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
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                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="8.4396"
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                           id="a20"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a27"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a28"
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                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="2.10042"
                           yFract="0.24886493"
                           z3="6.34142"
                           zFract="0.28539244"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00456"
                           xFract="-0.00054028"
                           y3="6.3233"
                           yFract="0.74920616"
                           z3="4.23161"
                           zFract="0.19044149"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21799"
                           xFract="0.49976185"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.22503"
                           zFract="0.19014536"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21456"
                           xFract="0.49935545"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="8.42947"
                           zFract="0.37936409"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22204"
                           xFract="0.50024171"
                           y3="6.32934"
                           yFract="0.7499218"
                           z3="4.21566"
                           zFract="0.18972367"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11459"
                           xFract="0.25054384"
                           y3="0.00417"
                           yFract="0.00049408"
                           z3="8.4350"
                           zFract="0.37961296"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.00964"
                           xFract="0.00114218"
                           y3="2.10435"
                           yFract="0.24933057"
                           z3="8.41263"
                           zFract="0.37860621"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11298"
                           xFract="0.25035308"
                           y3="4.21046"
                           yFract="0.49886967"
                           z3="8.42039"
                           zFract="0.37895545"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32608"
                           xFract="0.74953555"
                           y3="0.00058"
                           yFract="0.00006872"
                           z3="4.23301"
                           zFract="0.1905045"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3228"
                           xFract="0.74914692"
                           y3="0.00874"
                           yFract="0.00103555"
                           z3="8.40992"
                           zFract="0.37848425"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21154"
                           xFract="0.49899763"
                           y3="6.3395"
                           yFract="0.75112559"
                           z3="8.42473"
                           zFract="0.37915077"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32697"
                           xFract="0.749641"
                           y3="4.21142"
                           yFract="0.49898341"
                           z3="8.41709"
                           zFract="0.37880693"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22639"
                           xFract="0.50075711"
                           y3="4.21115"
                           yFract="0.49895142"
                           z3="6.32366"
                           zFract="0.28459316"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00851"
                           xFract="0.00100829"
                           y3="6.33551"
                           yFract="0.75065284"
                           z3="8.41868"
                           zFract="0.37887849"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10432"
                           xFract="0.24932701"
                           y3="6.34475"
                           yFract="0.75174763"
                           z3="6.32483"
                           zFract="0.28464581"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.00726"
                           xFract="0.00086019"
                           y3="0.00244"
                           yFract="0.0002891"
                           z3="6.33724"
                           zFract="0.28520432"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32953"
                           xFract="0.74994431"
                           y3="4.21879"
                           yFract="0.49985664"
                           z3="4.21586"
                           zFract="0.18973267"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.11076"
                           xFract="0.25009005"
                           y3="0.0079"
                           yFract="0.00093602"
                           z3="4.23296"
                           zFract="0.19050225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="0.00126"
                           yFract="0.00014929"
                           z3="6.3415"
                           zFract="0.28539604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00251"
                           xFract="0.00029739"
                           y3="2.11004"
                           yFract="0.25000474"
                           z3="4.22432"
                           zFract="0.19011341"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00197"
                           xFract="-0.00023341"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="6.32919"
                           zFract="0.28484203"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33296"
                           xFract="0.75035071"
                           y3="6.32653"
                           yFract="0.74958886"
                           z3="6.3313"
                           zFract="0.28493699"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10928"
                           xFract="0.24991469"
                           y3="4.21332"
                           yFract="0.49920853"
                           z3="4.22224"
                           zFract="0.1900198"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33412"
                           xFract="0.75048815"
                           y3="2.11323"
                           yFract="0.2503827"
                           z3="6.33744"
                           zFract="0.28521332"/>
                     <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="0.01724"
                           xFract="0.00204265"
                           y3="2.10758"
                           yFract="0.24971327"
                           z3="6.32723"
                           zFract="0.28475383"/>
                     <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="2.10979"
                           xFract="0.24997512"
                           y3="0.00525"
                           yFract="0.00062204"
                           z3="6.34091"
                           zFract="0.28536949"/>
                     <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="-0.01635"
                           xFract="-0.0019372"
                           y3="-0.02114"
                           yFract="-0.00250474"
                           z3="4.20854"
                           zFract="0.18940324"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00475"
                           xFract="-0.0005628"
                           y3="0.00051"
                           yFract="0.00006043"
                           z3="8.46035"
                           zFract="0.38075383"/>
                     <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="2.13877"
                           xFract="0.25340877"
                           y3="2.11156"
                           yFract="0.25018483"
                           z3="4.21333"
                           zFract="0.18961881"/>
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                           id="a50"
                           x3="2.11107"
                           xFract="0.25012678"
                           y3="2.1114"
                           yFract="0.25016588"
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                           zFract="0.38009811"/>
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                           zFract="0.09495005"/>
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                           zFract="0.28414941"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a65" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10413"
                           xFract="0.2493045"
                           y3="2.09151"
                           yFract="0.24780924"
                           z3="6.35242"
                           zFract="0.28588749"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0088"
                           xFract="-0.00104265"
                           y3="6.31707"
                           yFract="0.74846801"
                           z3="4.24259"
                           zFract="0.19093564"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21613"
                           xFract="0.49954147"
                           y3="2.10999"
                           yFract="0.24999882"
                           z3="4.22989"
                           zFract="0.19036409"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2095"
                           xFract="0.49875592"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="8.42005"
                           zFract="0.37894014"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22393"
                           xFract="0.50046564"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="4.21181"
                           zFract="0.18955041"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11886"
                           xFract="0.25104976"
                           y3="0.00805"
                           yFract="0.00095379"
                           z3="8.43072"
                           zFract="0.37942034"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0186"
                           xFract="0.00220379"
                           y3="2.09909"
                           yFract="0.24870735"
                           z3="8.38756"
                           zFract="0.37747795"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11575"
                           xFract="0.25068128"
                           y3="4.20159"
                           yFract="0.49781872"
                           z3="8.40252"
                           zFract="0.37815122"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32244"
                           xFract="0.74910427"
                           y3="0.00111"
                           yFract="0.00013152"
                           z3="4.24529"
                           zFract="0.19105716"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3161"
                           xFract="0.74835308"
                           y3="0.01687"
                           yFract="0.00199882"
                           z3="8.38233"
                           zFract="0.37724257"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20367"
                           xFract="0.49806517"
                           y3="6.34834"
                           yFract="0.75217299"
                           z3="8.41091"
                           zFract="0.3785288"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32415"
                           xFract="0.74930687"
                           y3="4.20345"
                           yFract="0.4980391"
                           z3="8.39616"
                           zFract="0.37786499"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23233"
                           xFract="0.5014609"
                           y3="4.20292"
                           yFract="0.4979763"
                           z3="6.31815"
                           zFract="0.28434518"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01642"
                           xFract="0.0019455"
                           y3="6.34063"
                           yFract="0.75125948"
                           z3="8.39922"
                           zFract="0.3780027"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09905"
                           xFract="0.24870261"
                           y3="6.35847"
                           yFract="0.75337322"
                           z3="6.32041"
                           zFract="0.28444689"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01402"
                           xFract="0.00166114"
                           y3="0.00471"
                           yFract="0.00055806"
                           z3="6.34435"
                           zFract="0.2855243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3291"
                           xFract="0.74989336"
                           y3="4.21766"
                           yFract="0.49972275"
                           z3="4.21219"
                           zFract="0.18956751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.11147"
                           xFract="0.25017417"
                           y3="0.01525"
                           yFract="0.00180687"
                           z3="4.24519"
                           zFract="0.19105266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20731"
                           xFract="0.49849645"
                           y3="0.00243"
                           yFract="0.00028791"
                           z3="6.35258"
                           zFract="0.28589469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00484"
                           xFract="0.00057346"
                           y3="2.11007"
                           yFract="0.25000829"
                           z3="4.22852"
                           zFract="0.19030243"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00381"
                           xFract="-0.00045142"
                           y3="4.21787"
                           yFract="0.49974763"
                           z3="6.32882"
                           zFract="0.28482538"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33571"
                           xFract="0.75067654"
                           y3="6.32331"
                           yFract="0.74920735"
                           z3="6.33289"
                           zFract="0.28500855"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10862"
                           xFract="0.24983649"
                           y3="4.2071"
                           yFract="0.49847156"
                           z3="4.22451"
                           zFract="0.19012196"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33795"
                           xFract="0.75094194"
                           y3="2.11624"
                           yFract="0.25073934"
                           z3="6.34474"
                           zFract="0.28554185"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03326"
                           xFract="0.00394076"
                           y3="2.10533"
                           yFract="0.24944668"
                           z3="6.32504"
                           zFract="0.28465527"/>
                     <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"
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                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
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                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
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                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
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                     <bond atomRefs2="a32 a80" order="S"/>
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                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a74" 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="2.10617"
                           xFract="0.24954621"
                           y3="2.09618"
                           yFract="0.24836256"
                           z3="6.35784"
                           zFract="0.28613141"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00935"
                           xFract="-0.00110782"
                           y3="6.31829"
                           yFract="0.74861256"
                           z3="4.24073"
                           zFract="0.19085194"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21681"
                           xFract="0.49962204"
                           y3="2.1070"
                           yFract="0.24964455"
                           z3="4.22688"
                           zFract="0.19022862"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21166"
                           xFract="0.49901185"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="8.4215"
                           zFract="0.3790054"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.22138"
                           xFract="0.50016351"
                           y3="6.32753"
                           yFract="0.74970735"
                           z3="4.21324"
                           zFract="0.18961476"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11693"
                           xFract="0.25082109"
                           y3="0.0033"
                           yFract="0.000391"
                           z3="8.44031"
                           zFract="0.37985194"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02075"
                           xFract="0.00245853"
                           y3="2.10175"
                           yFract="0.24902251"
                           z3="8.39321"
                           zFract="0.37773222"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11704"
                           xFract="0.25083412"
                           y3="4.20344"
                           yFract="0.49803791"
                           z3="8.40505"
                           zFract="0.37826508"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3205"
                           xFract="0.74887441"
                           y3="0.00187"
                           yFract="0.00022156"
                           z3="4.24574"
                           zFract="0.19107741"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31629"
                           xFract="0.74837559"
                           y3="0.01608"
                           yFract="0.00190521"
                           z3="8.38427"
                           zFract="0.37732988"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.20135"
                           xFract="0.49779028"
                           y3="6.34384"
                           yFract="0.75163981"
                           z3="8.41367"
                           zFract="0.37865302"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32498"
                           xFract="0.74940521"
                           y3="4.20566"
                           yFract="0.49830095"
                           z3="8.41877"
                           zFract="0.37888254"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22592"
                           xFract="0.50070142"
                           y3="4.20366"
                           yFract="0.49806398"
                           z3="6.3249"
                           zFract="0.28464896"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01671"
                           xFract="0.00197986"
                           y3="6.33629"
                           yFract="0.75074526"
                           z3="8.40758"
                           zFract="0.37837894"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10403"
                           xFract="0.24929265"
                           y3="6.35697"
                           yFract="0.7531955"
                           z3="6.3245"
                           zFract="0.28463096"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01778"
                           xFract="0.00210664"
                           y3="0.00459"
                           yFract="0.00054384"
                           z3="6.34814"
                           zFract="0.28569487"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32888"
                           xFract="0.7498673"
                           y3="4.2143"
                           yFract="0.49932464"
                           z3="4.21262"
                           zFract="0.18958686"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.10975"
                           xFract="0.24997038"
                           y3="0.01887"
                           yFract="0.00223578"
                           z3="4.24989"
                           zFract="0.19126418"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2037"
                           xFract="0.49806872"
                           y3="-0.0001"
                           yFract="-0.00001185"
                           z3="6.3568"
                           zFract="0.28608461"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00388"
                           xFract="0.00045972"
                           y3="2.10696"
                           yFract="0.24963981"
                           z3="4.2279"
                           zFract="0.19027453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00455"
                           xFract="0.0005391"
                           y3="4.21905"
                           yFract="0.49988744"
                           z3="6.34306"
                           zFract="0.28546625"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33245"
                           xFract="0.75029028"
                           y3="6.32094"
                           yFract="0.74892654"
                           z3="6.34569"
                           zFract="0.28558461"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10943"
                           xFract="0.24993246"
                           y3="4.20516"
                           yFract="0.49824171"
                           z3="4.23461"
                           zFract="0.19057651"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33705"
                           xFract="0.75083531"
                           y3="2.11747"
                           yFract="0.25088507"
                           z3="6.35088"
                           zFract="0.28581818"/>
                     <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="0.03534"
                           xFract="0.0041872"
                           y3="2.10431"
                           yFract="0.24932583"
                           z3="6.31177"
                           zFract="0.28405806"/>
                     <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="2.11063"
                           xFract="0.25007464"
                           y3="0.01431"
                           yFract="0.0016955"
                           z3="6.36131"
                           zFract="0.28628758"/>
                     <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="-0.03586"
                           xFract="-0.00424882"
                           y3="-0.05687"
                           yFract="-0.00673815"
                           z3="4.19701"
                           zFract="0.18888434"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00254"
                           xFract="-0.00030095"
                           y3="0.00329"
                           yFract="0.00038981"
                           z3="8.47782"
                           zFract="0.38154005"/>
                     <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="2.18776"
                           xFract="0.25921327"
                           y3="2.11235"
                           yFract="0.25027844"
                           z3="4.20434"
                           zFract="0.18921422"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11721"
                           xFract="0.25085427"
                           y3="2.10554"
                           yFract="0.24947156"
                           z3="8.4495"
                           zFract="0.38026553"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.18493"
                           xFract="0.49584479"
                           y3="2.12712"
                           yFract="0.25202844"
                           z3="6.29138"
                           zFract="0.28314041"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.32803"
                           xFract="0.74976659"
                           y3="0.00823"
                           yFract="0.00097512"
                           z3="6.31453"
                           zFract="0.28418227"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
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                           xFract="0.50301777"
                           y3="0.01243"
                           yFract="0.00147275"
                           z3="4.22487"
                           zFract="0.19013816"/>
                     <atom elementType="O"
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                           xFract="0.4986481"
                           y3="0.01124"
                           yFract="0.00133175"
                           z3="8.47081"
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11107"
                           xFract="0.25012678"
                           y3="2.09727"
                           yFract="0.24849171"
                           z3="6.36477"
                           zFract="0.28644329"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01576"
                           xFract="-0.0018673"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="4.23716"
                           zFract="0.19069127"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21984"
                           xFract="0.49998104"
                           y3="2.10107"
                           yFract="0.24894194"
                           z3="4.21878"
                           zFract="0.18986409"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21452"
                           xFract="0.49935071"
                           y3="2.10953"
                           yFract="0.24994431"
                           z3="8.42382"
                           zFract="0.37910981"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21947"
                           xFract="0.4999372"
                           y3="6.32473"
                           yFract="0.74937559"
                           z3="4.20857"
                           zFract="0.18940459"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11427"
                           xFract="0.25050592"
                           y3="-0.00002"
                           yFract="-0.00000237"
                           z3="8.46262"
                           zFract="0.38085599"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02701"
                           xFract="0.00320024"
                           y3="2.10034"
                           yFract="0.24885545"
                           z3="8.39928"
                           zFract="0.3780054"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11866"
                           xFract="0.25102607"
                           y3="4.20095"
                           yFract="0.49774289"
                           z3="8.4109"
                           zFract="0.37852835"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31557"
                           xFract="0.74829028"
                           y3="0.00003"
                           yFract="0.00000355"
                           z3="4.24773"
                           zFract="0.19116697"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31506"
                           xFract="0.74822986"
                           y3="0.01905"
                           yFract="0.00225711"
                           z3="8.38608"
                           zFract="0.37741134"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.1965"
                           xFract="0.49721564"
                           y3="6.3441"
                           yFract="0.75167062"
                           z3="8.41458"
                           zFract="0.37869397"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32656"
                           xFract="0.74959242"
                           y3="4.2035"
                           yFract="0.49804502"
                           z3="8.45148"
                           zFract="0.38035464"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22239"
                           xFract="0.50028318"
                           y3="4.19992"
                           yFract="0.49762085"
                           z3="6.32861"
                           zFract="0.28481593"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01853"
                           xFract="0.0021955"
                           y3="6.33478"
                           yFract="0.75056635"
                           z3="8.41845"
                           zFract="0.37886814"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10637"
                           xFract="0.24956991"
                           y3="6.36152"
                           yFract="0.7537346"
                           z3="6.32396"
                           zFract="0.28460666"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0230"
                           xFract="0.00272512"
                           y3="0.00365"
                           yFract="0.00043246"
                           z3="6.35234"
                           zFract="0.28588389"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33039"
                           xFract="0.75004621"
                           y3="4.20973"
                           yFract="0.49878318"
                           z3="4.21652"
                           zFract="0.18976238"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.10356"
                           xFract="0.24923697"
                           y3="0.02616"
                           yFract="0.00309953"
                           z3="4.26117"
                           zFract="0.19177183"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19819"
                           xFract="0.49741588"
                           y3="-0.00019"
                           yFract="-0.00002251"
                           z3="6.36466"
                           zFract="0.28643834"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00182"
                           xFract="0.00021564"
                           y3="2.10149"
                           yFract="0.24899171"
                           z3="4.22327"
                           zFract="0.19006616"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01097"
                           xFract="0.00129976"
                           y3="4.22327"
                           yFract="0.50038744"
                           z3="6.36454"
                           zFract="0.28643294"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32945"
                           xFract="0.74993483"
                           y3="6.31581"
                           yFract="0.74831872"
                           z3="6.36059"
                           zFract="0.28625518"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1074"
                           xFract="0.24969194"
                           y3="4.20203"
                           yFract="0.49787085"
                           z3="4.24608"
                           zFract="0.19109271"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33352"
                           xFract="0.75041706"
                           y3="2.12101"
                           yFract="0.2513045"
                           z3="6.36091"
                           zFract="0.28626958"/>
                     <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="0.03853"
                           xFract="0.00456517"
                           y3="2.10223"
                           yFract="0.24907938"
                           z3="6.28551"
                           zFract="0.28287624"/>
                     <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="2.11357"
                           xFract="0.25042299"
                           y3="0.02154"
                           yFract="0.00255213"
                           z3="6.38076"
                           zFract="0.28716292"/>
                     <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="-0.0413"
                           xFract="-0.00489336"
                           y3="-0.09048"
                           yFract="-0.01072038"
                           z3="4.19594"
                           zFract="0.18883618"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00582"
                           xFract="0.00068957"
                           y3="0.00502"
                           yFract="0.00059479"
                           z3="8.48071"
                           zFract="0.38167012"/>
                     <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="2.23569"
                           xFract="0.26489218"
                           y3="2.11007"
                           yFract="0.25000829"
                           z3="4.19862"
                           zFract="0.1889568"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12333"
                           xFract="0.25157938"
                           y3="2.10198"
                           yFract="0.24904976"
                           z3="8.44943"
                           zFract="0.38026238"/>
                     <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="4.18376"
                           xFract="0.49570616"
                           y3="2.12963"
                           yFract="0.25232583"
                           z3="6.27516"
                           zFract="0.28241044"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74920735"
                           y3="0.01377"
                           yFract="0.00163152"
                           z3="6.32072"
                           zFract="0.28446085"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50258649"
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                           yFract="0.00150474"
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                           zFract="0.19048155"/>
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                           xFract="0.49752607"
                           y3="0.01671"
                           yFract="0.00197986"
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                           zFract="0.38138929"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.7350782"
                           y3="2.07246"
                           yFract="0.24555213"
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                           zFract="0.18710261"/>
                     <atom elementType="O"
                           id="a60"
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                           xFract="0.75190995"
                           y3="2.09505"
                           yFract="0.24822867"
                           z3="8.49846"
                           zFract="0.38246895"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00345972"
                           y3="6.34747"
                           yFract="0.75206991"
                           z3="6.31009"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.12547"
                           xFract="0.25183294"
                           y3="4.22187"
                           yFract="0.50022156"
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                           zFract="0.28586409"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           id="a66"
                           x3="-0.01197"
                           xFract="-0.00141825"
                           y3="4.30882"
                           yFract="0.5105237"
                           z3="4.24251"
                           zFract="0.19093204"/>
                     <atom elementType="O"
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                           xFract="0.00093957"
                           y3="4.20893"
                           yFract="0.49868839"
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                           zFract="0.38474887"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.24874882"
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                           yFract="0.75031754"
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                           xFract="0.25029147"
                           y3="6.31323"
                           yFract="0.74801303"
                           z3="8.44039"
                           zFract="0.37985554"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="4.18289"
                           xFract="0.49560308"
                           y3="6.2941"
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                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a37 a58" order="S"/>
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                     <bond atomRefs2="a40 a74" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="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="2.1135"
                           xFract="0.25041469"
                           y3="2.09539"
                           yFract="0.24826896"
                           z3="6.36428"
                           zFract="0.28642124"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0197"
                           xFract="-0.00233412"
                           y3="6.3236"
                           yFract="0.74924171"
                           z3="4.23459"
                           zFract="0.19057561"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22183"
                           xFract="0.50021682"
                           y3="2.09897"
                           yFract="0.24869313"
                           z3="4.21445"
                           zFract="0.18966922"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21557"
                           xFract="0.49947512"
                           y3="2.10666"
                           yFract="0.24960427"
                           z3="8.42556"
                           zFract="0.37918812"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21986"
                           xFract="0.49998341"
                           y3="6.32365"
                           yFract="0.74924763"
                           z3="4.2043"
                           zFract="0.18921242"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11327"
                           xFract="0.25038744"
                           y3="0.00085"
                           yFract="0.00010071"
                           z3="8.47236"
                           zFract="0.38129433"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02893"
                           xFract="0.00342773"
                           y3="2.09774"
                           yFract="0.24854739"
                           z3="8.4024"
                           zFract="0.37814581"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1185"
                           xFract="0.25100711"
                           y3="4.19863"
                           yFract="0.49746801"
                           z3="8.41553"
                           zFract="0.37873672"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31383"
                           xFract="0.74808412"
                           y3="-0.00207"
                           yFract="-0.00024526"
                           z3="4.24736"
                           zFract="0.19115032"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31478"
                           xFract="0.74819668"
                           y3="0.02095"
                           yFract="0.00248223"
                           z3="8.38929"
                           zFract="0.37755581"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19565"
                           xFract="0.49711493"
                           y3="6.34688"
                           yFract="0.7520"
                           z3="8.41473"
                           zFract="0.37870072"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32743"
                           xFract="0.7496955"
                           y3="4.20103"
                           yFract="0.49775237"
                           z3="8.46061"
                           zFract="0.38076553"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22419"
                           xFract="0.50049645"
                           y3="4.19748"
                           yFract="0.49733175"
                           z3="6.3266"
                           zFract="0.28472547"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0187"
                           xFract="0.00221564"
                           y3="6.33654"
                           yFract="0.75077488"
                           z3="8.42234"
                           zFract="0.3790432"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10474"
                           xFract="0.24937678"
                           y3="6.36453"
                           yFract="0.75409123"
                           z3="6.32075"
                           zFract="0.2844622"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.02308"
                           xFract="0.0027346"
                           y3="0.00275"
                           yFract="0.00032583"
                           z3="6.35159"
                           zFract="0.28585014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33178"
                           xFract="0.7502109"
                           y3="4.20911"
                           yFract="0.49870972"
                           z3="4.21961"
                           zFract="0.18990144"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.10014"
                           xFract="0.24883175"
                           y3="0.02787"
                           yFract="0.00330213"
                           z3="4.26444"
                           zFract="0.19191899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19768"
                           xFract="0.49735545"
                           y3="0.00165"
                           yFract="0.0001955"
                           z3="6.36584"
                           zFract="0.28649145"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00074"
                           xFract="0.00008768"
                           y3="2.09985"
                           yFract="0.24879739"
                           z3="4.21972"
                           zFract="0.18990639"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00927"
                           xFract="0.00109834"
                           y3="4.22565"
                           yFract="0.50066943"
                           z3="6.36938"
                           zFract="0.28665077"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32948"
                           xFract="0.74993839"
                           y3="6.31422"
                           yFract="0.74813033"
                           z3="6.36133"
                           zFract="0.28628848"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10527"
                           xFract="0.24943957"
                           y3="4.20198"
                           yFract="0.49786493"
                           z3="4.24631"
                           zFract="0.19110306"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
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                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
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                     <bond atomRefs2="a31 a58" order="S"/>
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                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
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                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a34 a63" order="S"/>
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                     <bond atomRefs2="a35 a48" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11226"
                           xFract="0.25026777"
                           y3="2.09616"
                           yFract="0.24836019"
                           z3="6.36327"
                           zFract="0.28637579"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02308"
                           xFract="-0.0027346"
                           y3="6.3224"
                           yFract="0.74909953"
                           z3="4.23813"
                           zFract="0.19073492"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22244"
                           xFract="0.5002891"
                           y3="2.09995"
                           yFract="0.24880924"
                           z3="4.21116"
                           zFract="0.18952115"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21555"
                           xFract="0.49947275"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="8.42669"
                           zFract="0.37923897"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21938"
                           xFract="0.49992654"
                           y3="6.32203"
                           yFract="0.74905569"
                           z3="4.20579"
                           zFract="0.18927948"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11317"
                           xFract="0.25037559"
                           y3="-0.0004"
                           yFract="-0.00004739"
                           z3="8.47821"
                           zFract="0.38155761"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.03088"
                           xFract="0.00365877"
                           y3="2.09674"
                           yFract="0.24842891"
                           z3="8.40123"
                           zFract="0.37809316"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12114"
                           xFract="0.25131991"
                           y3="4.20119"
                           yFract="0.49777133"
                           z3="8.42195"
                           zFract="0.37902565"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3103"
                           xFract="0.74766588"
                           y3="-0.00463"
                           yFract="-0.00054858"
                           z3="4.25295"
                           zFract="0.19140189"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31521"
                           xFract="0.74824763"
                           y3="0.0194"
                           yFract="0.00229858"
                           z3="8.39465"
                           zFract="0.37779703"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19555"
                           xFract="0.49710308"
                           y3="6.34535"
                           yFract="0.75181872"
                           z3="8.41183"
                           zFract="0.37857021"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32537"
                           xFract="0.74945142"
                           y3="4.20274"
                           yFract="0.49795498"
                           z3="8.46569"
                           zFract="0.38099415"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.22717"
                           xFract="0.50084953"
                           y3="4.20122"
                           yFract="0.49777488"
                           z3="6.33008"
                           zFract="0.28488209"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01943"
                           xFract="0.00230213"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="8.42713"
                           zFract="0.37925878"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10413"
                           xFract="0.2493045"
                           y3="6.36376"
                           yFract="0.7540"
                           z3="6.32405"
                           zFract="0.28461071"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01916"
                           xFract="0.00227014"
                           y3="0.00208"
                           yFract="0.00024645"
                           z3="6.35266"
                           zFract="0.28589829"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33556"
                           xFract="0.75065877"
                           y3="4.20989"
                           yFract="0.49880213"
                           z3="4.22647"
                           zFract="0.19021017"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.09421"
                           xFract="0.24812915"
                           y3="0.02803"
                           yFract="0.00332109"
                           z3="4.26605"
                           zFract="0.19199145"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20005"
                           xFract="0.49763626"
                           y3="0.00044"
                           yFract="0.00005213"
                           z3="6.3673"
                           zFract="0.28655716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00043"
                           xFract="0.00005095"
                           y3="2.10091"
                           yFract="0.24892299"
                           z3="4.21508"
                           zFract="0.18969757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00555"
                           xFract="0.00065758"
                           y3="4.22767"
                           yFract="0.50090877"
                           z3="6.37392"
                           zFract="0.28685509"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32813"
                           xFract="0.74977844"
                           y3="6.31366"
                           yFract="0.74806398"
                           z3="6.36302"
                           zFract="0.28636454"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.10065"
                           xFract="0.24889218"
                           y3="4.20336"
                           yFract="0.49802844"
                           z3="4.24792"
                           zFract="0.19117552"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33142"
                           xFract="0.75016825"
                           y3="2.1232"
                           yFract="0.25156398"
                           z3="6.36395"
                           zFract="0.28640639"/>
                     <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="2.1011"
                           yFract="0.2489455"
                           z3="6.26643"
                           zFract="0.28201755"/>
                     <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="2.11633"
                           xFract="0.25075"
                           y3="0.02349"
                           yFract="0.00278318"
                           z3="6.39369"
                           zFract="0.28774482"/>
                     <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="-0.04068"
                           xFract="-0.00481991"
                           y3="-0.10735"
                           yFract="-0.01271919"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00734"
                           xFract="0.00086967"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="8.48788"
                           zFract="0.3819928"/>
                     <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="2.26283"
                           xFract="0.26810782"
                           y3="2.10877"
                           yFract="0.24985427"
                           z3="4.19751"
                           zFract="0.18890684"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12279"
                           xFract="0.2515154"
                           y3="2.10641"
                           yFract="0.24957464"
                           z3="8.4535"
                           zFract="0.38044554"/>
                     <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="4.19031"
                           xFract="0.49648223"
                           y3="2.13022"
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                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11165"
                           xFract="0.2501955"
                           y3="2.09648"
                           yFract="0.2483981"
                           z3="6.36401"
                           zFract="0.28640909"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.02457"
                           xFract="-0.00291114"
                           y3="6.32514"
                           yFract="0.74942417"
                           z3="4.24271"
                           zFract="0.19094104"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22576"
                           xFract="0.50068246"
                           y3="2.10153"
                           yFract="0.24899645"
                           z3="4.21156"
                           zFract="0.18953915"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21605"
                           xFract="0.49953199"
                           y3="2.1058"
                           yFract="0.24950237"
                           z3="8.42719"
                           zFract="0.37926148"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21664"
                           xFract="0.4996019"
                           y3="6.32021"
                           yFract="0.74884005"
                           z3="4.20717"
                           zFract="0.18934158"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11395"
                           xFract="0.25046801"
                           y3="-0.00005"
                           yFract="-0.00000592"
                           z3="8.48016"
                           zFract="0.38164536"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.03104"
                           xFract="0.00367773"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="8.39941"
                           zFract="0.37801125"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12086"
                           xFract="0.25128673"
                           y3="4.20248"
                           yFract="0.49792417"
                           z3="8.42836"
                           zFract="0.37931413"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.30619"
                           xFract="0.74717891"
                           y3="-0.00594"
                           yFract="-0.00070379"
                           z3="4.25809"
                           zFract="0.19163321"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.31641"
                           xFract="0.74838981"
                           y3="0.01883"
                           yFract="0.00223104"
                           z3="8.40183"
                           zFract="0.37812016"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.19752"
                           xFract="0.49733649"
                           y3="6.34463"
                           yFract="0.75173341"
                           z3="8.41167"
                           zFract="0.37856301"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32695"
                           xFract="0.74963863"
                           y3="4.2032"
                           yFract="0.49800948"
                           z3="8.47366"
                           zFract="0.38135284"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2296"
                           xFract="0.50113744"
                           y3="4.20166"
                           yFract="0.49782701"
                           z3="6.33292"
                           zFract="0.2850099"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01869"
                           xFract="0.00221445"
                           y3="6.33579"
                           yFract="0.75068602"
                           z3="8.43458"
                           zFract="0.37959406"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.10146"
                           xFract="0.24898815"
                           y3="6.36305"
                           yFract="0.75391588"
                           z3="6.32876"
                           zFract="0.28482268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.01609"
                           xFract="0.0019064"
                           y3="0.00263"
                           yFract="0.00031161"
                           z3="6.35643"
                           zFract="0.28606796"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33873"
                           xFract="0.75103436"
                           y3="4.2100"
                           yFract="0.49881517"
                           z3="4.23306"
                           zFract="0.19050675"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.08707"
                           xFract="0.24728318"
                           y3="0.02769"
                           yFract="0.00328081"
                           z3="4.26812"
                           zFract="0.19208461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20074"
                           xFract="0.49771801"
                           y3="0.00119"
                           yFract="0.000141"
                           z3="6.36995"
                           zFract="0.28667642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0007"
                           xFract="0.00008294"
                           y3="2.10366"
                           yFract="0.24924882"
                           z3="4.20973"
                           zFract="0.1894568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0036"
                           xFract="0.00042654"
                           y3="4.22807"
                           yFract="0.50095616"
                           z3="6.38086"
                           zFract="0.28716742"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32872"
                           xFract="0.74984834"
                           y3="6.31506"
                           yFract="0.74822986"
                           z3="6.36804"
                           zFract="0.28659046"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.09691"
                           xFract="0.24844905"
                           y3="4.20479"
                           yFract="0.49819787"
                           z3="4.24885"
                           zFract="0.19121737"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3333"
                           xFract="0.750391"
                           y3="2.12234"
                           yFract="0.25146209"
                           z3="6.36815"
                           zFract="0.28659541"/>
                     <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="0.03736"
                           xFract="0.00442654"
                           y3="2.09944"
                           yFract="0.24874882"
                           z3="6.25733"
                           zFract="0.28160801"/>
                     <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="2.1171"
                           xFract="0.25084123"
                           y3="0.02258"
                           yFract="0.00267536"
                           z3="6.40112"
                           zFract="0.28807921"/>
                     <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="-0.04459"
                           xFract="-0.00528318"
                           y3="-0.11171"
                           yFract="-0.01323578"
                           z3="4.19827"
                           zFract="0.18894104"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00682"
                           xFract="0.00080806"
                           y3="0.00693"
                           yFract="0.00082109"
                           z3="8.49609"
                           zFract="0.38236229"/>
                     <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="2.26615"
                           xFract="0.26850118"
                           y3="2.11044"
                           yFract="0.25005213"
                           z3="4.19865"
                           zFract="0.18895815"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12268"
                           xFract="0.25150237"
                           y3="2.10644"
                           yFract="0.2495782"
                           z3="8.45524"
                           zFract="0.38052385"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49680095"
                           y3="2.13286"
                           yFract="0.25270853"
                           z3="6.26237"
                           zFract="0.28183483"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74851066"
                           y3="0.02042"
                           yFract="0.00241943"
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                           zFract="0.28486769"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50103199"
                           y3="0.0013"
                           yFract="0.00015403"
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                           zFract="0.19060621"/>
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                           xFract="0.49769905"
                           y3="0.0167"
                           yFract="0.00197867"
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                           zFract="0.38181548"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.73322986"
                           y3="2.07116"
                           yFract="0.2453981"
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                           zFract="0.18727048"/>
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                           id="a60"
                           x3="6.35406"
                           xFract="0.75285071"
                           y3="2.09469"
                           yFract="0.24818602"
                           z3="8.50806"
                           zFract="0.38290099"/>
                     <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="0.02127"
                           xFract="0.00252014"
                           y3="6.35253"
                           yFract="0.75266943"
                           z3="6.33282"
                           zFract="0.2850054"/>
                     <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="2.11724"
                           xFract="0.25085782"
                           y3="4.22036"
                           yFract="0.50004265"
                           z3="6.35484"
                           zFract="0.2859964"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.01643"
                           xFract="-0.00194668"
                           y3="4.33971"
                           yFract="0.51418365"
                           z3="4.25033"
                           zFract="0.19128398"/>
                     <atom elementType="O"
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                           xFract="0.00115995"
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                           yFract="0.49835545"
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                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.09876"
                           xFract="0.24866825"
                           y3="6.33532"
                           yFract="0.75063033"
                           z3="4.2504"
                           zFract="0.19128713"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.11441"
                           xFract="0.25052251"
                           y3="6.30868"
                           yFract="0.74747393"
                           z3="8.44556"
                           zFract="0.38008821"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.1867"
                           xFract="0.4960545"
                           y3="6.29015"
                           yFract="0.74527844"
                           z3="6.29133"
                           zFract="0.28313816"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.32537"
                           xFract="0.74945142"
                           y3="4.20277"
                           yFract="0.49795853"
                           z3="6.41922"
                           zFract="0.28889379"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.22961"
                           xFract="0.50113863"
                           y3="4.20327"
                           yFract="0.49801777"
                           z3="4.23571"
                           zFract="0.19062601"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.21942"
                           xFract="0.49993128"
                           y3="4.22789"
                           yFract="0.50093483"
                           z3="8.46031"
                           zFract="0.38075203"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.31872"
                           xFract="0.74866351"
                           y3="6.3643"
                           yFract="0.75406398"
                           z3="4.22122"
                           zFract="0.1899739"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.31933"
                           xFract="0.74873578"
                           y3="6.35121"
                           yFract="0.75251303"
                           z3="8.52544"
                           zFract="0.38368317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a59" order="S"/>
                     <bond atomRefs2="a1 a58" order="S"/>
                     <bond atomRefs2="a1 a53" order="S"/>
                     <bond atomRefs2="a1 a51" order="S"/>
                     <bond atomRefs2="a1 a73" order="S"/>
                     <bond atomRefs2="a2 a50" order="S"/>
                     <bond atomRefs2="a2 a44" order="S"/>
                     <bond atomRefs2="a2 a42" order="S"/>
                     <bond atomRefs2="a2 a64" order="S"/>
                     <bond atomRefs2="a2 a52" order="S"/>
                     <bond atomRefs2="a3 a61" order="S"/>
                     <bond atomRefs2="a3 a62" order="S"/>
                     <bond atomRefs2="a3 a66" order="S"/>
                     <bond atomRefs2="a3 a69" order="S"/>
                     <bond atomRefs2="a4 a49" order="S"/>
                     <bond atomRefs2="a4 a43" order="S"/>
                     <bond atomRefs2="a4 a48" order="S"/>
                     <bond atomRefs2="a4 a41" order="S"/>
                     <bond atomRefs2="a4 a63" order="S"/>
                     <bond atomRefs2="a4 a51" order="S"/>
                     <bond atomRefs2="a5 a61" order="S"/>
                     <bond atomRefs2="a5 a68" order="S"/>
                     <bond atomRefs2="a5 a65" order="S"/>
                     <bond atomRefs2="a6 a52" order="S"/>
                     <bond atomRefs2="a6 a56" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a6 a51" order="S"/>
                     <bond atomRefs2="a6 a76" order="S"/>
                     <bond atomRefs2="a6 a49" order="S"/>
                     <bond atomRefs2="a7 a57" order="S"/>
                     <bond atomRefs2="a7 a60" order="S"/>
                     <bond atomRefs2="a7 a77" order="S"/>
                     <bond atomRefs2="a7 a50" order="S"/>
                     <bond atomRefs2="a8 a72" order="S"/>
                     <bond atomRefs2="a8 a79" order="S"/>
                     <bond atomRefs2="a8 a71" order="S"/>
                     <bond atomRefs2="a8 a76" order="S"/>
                     <bond atomRefs2="a8 a69" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
                     <bond atomRefs2="a9 a50" order="S"/>
                     <bond atomRefs2="a9 a47" order="S"/>
                     <bond atomRefs2="a9 a57" order="S"/>
                     <bond atomRefs2="a10 a78" order="S"/>
                     <bond atomRefs2="a10 a73" order="S"/>
                     <bond atomRefs2="a10 a75" order="S"/>
                     <bond atomRefs2="a10 a58" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a42" order="S"/>
                     <bond atomRefs2="a11 a47" order="S"/>
                     <bond atomRefs2="a11 a50" order="S"/>
                     <bond atomRefs2="a11 a67" order="S"/>
                     <bond atomRefs2="a12 a70" order="S"/>
                     <bond atomRefs2="a12 a64" order="S"/>
                     <bond atomRefs2="a12 a20" order="S"/>
                     <bond atomRefs2="a12 a67" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a12 a50" order="S"/>
                     <bond atomRefs2="a12 a77" order="S"/>
                     <bond atomRefs2="a12 a18" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a54" order="S"/>
                     <bond atomRefs2="a13 a56" order="S"/>
                     <bond atomRefs2="a13 a59" order="S"/>
                     <bond atomRefs2="a13 a53" order="S"/>
                     <bond atomRefs2="a14 a60" order="S"/>
                     <bond atomRefs2="a14 a54" order="S"/>
                     <bond atomRefs2="a14 a40" order="S"/>
                     <bond atomRefs2="a14 a57" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a46" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a43" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a16 a80" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a32" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a40" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a70" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a21 a47" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a44" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a76" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a41" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a64" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a80" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a63" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a74" 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 -0.000 0.008 0.006 0.008 0.001 0.005 0.004 0.000 0.002 0.002 0.002 -0.000 0.002 -0.000 0.003 -0.000 -0.001 0.000 0.001 -0.004 0.003 -0.002 -0.003 -0.003 -0.002 -0.003 0.005 -0.001 -0.003 0.006 -0.002 -0.004 0.002 -0.001 0.004 -0.004 -0.001 0.004 0.005 0.012 0.007 0.005 0.011 0.003 0.007 0.007 0.005 0.010 0.013 0.008 0.007 0.001 0.002 -0.001 0.004 0.011 0.008 0.005 0.004 0.012 0.007 0.006 0.007 0.009 0.006 0.002 0.001 0.010 0.004 0.004 0.005 0.006 0.003 0.005 0.005 0.004 0.003 0.010 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.002 0.001 0.007 0.007 0.007 0.006 0.003 0.001 0.009 0.010 0.002 0.002 0.003 0.002 0.003 0.003 0.000 0.004 0.001 0.002 -0.000 0.003 -0.000 -0.002 -0.002 -0.000 -0.003 0.007 -0.001 -0.001 0.007 -0.002 0.003 0.003 0.002 0.005 -0.005 0.004 0.003 0.006 0.121 0.129 0.064 0.293 0.028 0.086 0.145 0.069 0.154 0.188 0.104 0.138 -0.018 0.094 -0.019 0.108 0.194 0.090 0.093 0.051 0.134 0.154 0.148 0.120 0.120 0.167 0.050 -0.012 0.118 0.057 0.065 0.090 0.207 0.065 0.086 0.115 0.053 -0.049 0.068 0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.253 1.537 1.143 1.490 1.172 -0.888 1.412 1.278 1.456 1.402 0.000 0.001 0.002 0.001 0.001 0.001 -0.000 0.002 0.000 0.000 0.549 -0.476 0.503 0.581 0.572 0.502 0.567 -0.362 -0.079 0.539 0.005 -0.003 0.018 -0.001 0.003 0.005 -0.008 0.019 -0.001 0.009 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">1.260 1.538 1.158 1.504 1.187 -0.881 1.420 1.284 1.466 1.415 0.004 0.005 0.004 0.004 0.004 0.007 -0.000 0.005 0.002 0.003 0.545 -0.470 0.501 0.576 0.567 0.500 0.561 -0.350 -0.081 0.535 0.018 -0.007 0.017 0.004 0.003 0.015 -0.018 0.022 0.006 0.020 0.133 0.136 0.069 0.304 0.031 0.093 0.152 0.074 0.164 0.200 0.112 0.145 -0.018 0.096 -0.020 0.112 0.205 0.098 0.098 0.055 0.146 0.160 0.154 0.127 0.129 0.172 0.052 -0.011 0.129 0.061 0.069 0.096 0.213 0.069 0.091 0.120 0.057 -0.046 0.078 0.007</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.280</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.977</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.206</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">18.463</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.39937297</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.39021459</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-421.39479378</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5218</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3929037E-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="2.11165"
                        xFract="0.2501955"
                        y3="2.09648"
                        yFract="0.2483981"
                        z3="6.36401"
                        zFract="0.28640909"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.02457"
                        xFract="-0.00291114"
                        y3="6.32514"
                        yFract="0.74942417"
                        z3="4.24271"
                        zFract="0.19094104"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.22576"
                        xFract="0.50068246"
                        y3="2.10153"
                        yFract="0.24899645"
                        z3="4.21156"
                        zFract="0.18953915"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.21605"
                        xFract="0.49953199"
                        y3="2.1058"
                        yFract="0.24950237"
                        z3="8.42719"
                        zFract="0.37926148"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.21664"
                        xFract="0.4996019"
                        y3="6.32021"
                        yFract="0.74884005"
                        z3="4.20717"
                        zFract="0.18934158"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.11395"
                        xFract="0.25046801"
                        y3="-0.00005"
                        yFract="-0.00000592"
                        z3="8.48016"
                        zFract="0.38164536"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.03104"
                        xFract="0.00367773"
                        y3="2.09911"
                        yFract="0.24870972"
                        z3="8.39941"
                        zFract="0.37801125"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.12086"
                        xFract="0.25128673"
                        y3="4.20248"
                        yFract="0.49792417"
                        z3="8.42836"
                        zFract="0.37931413"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.30619"
                        xFract="0.74717891"
                        y3="-0.00594"
                        yFract="-0.00070379"
                        z3="4.25809"
                        zFract="0.19163321"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.31641"
                        xFract="0.74838981"
                        y3="0.01883"
                        yFract="0.00223104"
                        z3="8.40183"
                        zFract="0.37812016"/>
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                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a71" order="S"/>
                  <bond atomRefs2="a28 a78" order="S"/>
                  <bond atomRefs2="a28 a75" order="S"/>
                  <bond atomRefs2="a28 a68" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a32 a79" order="S"/>
                  <bond atomRefs2="a32 a80" order="S"/>
                  <bond atomRefs2="a32 a74" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a33 a64" order="S"/>
                  <bond atomRefs2="a33 a66" order="S"/>
                  <bond atomRefs2="a33 a63" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a34 a61" order="S"/>
                  <bond atomRefs2="a34 a68" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a71" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a51" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a60" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a74" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
