<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Feb  3 2025 11:01:34) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Zn"
                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a32"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.0000"
                        y3="6.3300"
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                        z3="4.2198002"
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a35"
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a36"
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                        xFract="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.5000"
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                        yFract="0.2500"
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                        yFract="0.2500"
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                  <bond atomRefs2="a35 a41" order="S"/>
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                  <bond atomRefs2="a38 a42" order="S"/>
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               <formula concise="Cu8Mg12Ni8O40Zn12">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2694.459200000007</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a24 a45" order="S"/>
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                     <bond atomRefs2="a29 a60" order="S"/>
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                     <bond atomRefs2="a30 a72" order="S"/>
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                     <bond atomRefs2="a31 a64" order="S"/>
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                     <bond atomRefs2="a31 a50" order="S"/>
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                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.0031"
                           xFract="-0.0003673"
                           y3="2.1062"
                           yFract="0.24954976"
                           z3="4.2203"
                           zFract="0.18993249"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22288"
                           xFract="0.50034123"
                           y3="6.33044"
                           yFract="0.75005213"
                           z3="4.20771"
                           zFract="0.18936589"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10905"
                           xFract="0.24988744"
                           y3="2.10872"
                           yFract="0.24984834"
                           z3="6.35026"
                           zFract="0.28579028"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3263"
                           xFract="0.74956161"
                           y3="0.00019"
                           yFract="0.00002251"
                           z3="4.2304"
                           zFract="0.19038704"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22315"
                           xFract="0.50037322"
                           y3="2.11324"
                           yFract="0.25038389"
                           z3="8.40355"
                           zFract="0.37819757"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="-0.01265"
                           yFract="-0.00149882"
                           z3="4.23865"
                           zFract="0.19075833"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21987"
                           xFract="0.4999846"
                           y3="-0.00626"
                           yFract="-0.00074171"
                           z3="6.32913"
                           zFract="0.28483933"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36399"
                           xFract="0.75402725"
                           y3="0.00515"
                           yFract="0.00061019"
                           z3="8.42981"
                           zFract="0.37937939"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22103"
                           xFract="0.50012204"
                           y3="6.31455"
                           yFract="0.74816943"
                           z3="8.42429"
                           zFract="0.37913096"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22129"
                           xFract="0.50015284"
                           y3="2.11296"
                           yFract="0.25035071"
                           z3="4.1978"
                           zFract="0.18891989"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20791"
                           xFract="0.49856754"
                           y3="4.2263"
                           yFract="0.50074645"
                           z3="6.33714"
                           zFract="0.28519982"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.07595"
                           xFract="0.24596564"
                           y3="0.0133"
                           yFract="0.00157583"
                           z3="8.40967"
                           zFract="0.378473"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.35688"
                           xFract="0.75318483"
                           y3="2.10994"
                           yFract="0.24999289"
                           z3="6.33499"
                           zFract="0.28510306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00237"
                           xFract="0.00028081"
                           y3="2.10932"
                           yFract="0.24991943"
                           z3="8.47481"
                           zFract="0.38140459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00092"
                           xFract="-0.000109"
                           y3="6.32991"
                           yFract="0.74998934"
                           z3="8.51553"
                           zFract="0.38323717"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.35149"
                           xFract="0.75254621"
                           y3="4.21829"
                           yFract="0.49979739"
                           z3="8.46461"
                           zFract="0.38094554"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.34302"
                           xFract="0.75154265"
                           y3="6.33357"
                           yFract="0.75042299"
                           z3="6.34135"
                           zFract="0.28538929"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.08845"
                           xFract="0.24744668"
                           y3="4.21469"
                           yFract="0.49937085"
                           z3="8.45726"
                           zFract="0.38061476"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00625"
                           xFract="0.00074052"
                           y3="4.22499"
                           yFract="0.50059123"
                           z3="6.36642"
                           zFract="0.28651755"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.0027"
                           xFract="-0.00031991"
                           y3="6.33319"
                           yFract="0.75037796"
                           z3="4.23518"
                           zFract="0.19060216"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09657"
                           xFract="0.24840877"
                           y3="6.32729"
                           yFract="0.74967891"
                           z3="6.35502"
                           zFract="0.2860045"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32445"
                           xFract="0.74934242"
                           y3="4.22366"
                           yFract="0.50043365"
                           z3="4.21259"
                           zFract="0.18958551"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="-0.0050"
                           yFract="-0.00059242"
                           z3="6.37131"
                           zFract="0.28673762"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11562"
                           xFract="0.25066588"
                           y3="4.22299"
                           yFract="0.50035427"
                           z3="4.22001"
                           zFract="0.18991944"/>
                     <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="0.00164"
                           xFract="0.00019431"
                           y3="2.10818"
                           yFract="0.24978436"
                           z3="6.23175"
                           zFract="0.2804568"/>
                     <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="2.15663"
                           xFract="0.25552488"
                           y3="0.02934"
                           yFract="0.0034763"
                           z3="6.3079"
                           zFract="0.28388389"/>
                     <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="0.00214"
                           xFract="0.00025355"
                           y3="0.04533"
                           yFract="0.00537085"
                           z3="4.16533"
                           zFract="0.1874586"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00085"
                           xFract="-0.00010071"
                           y3="0.01241"
                           yFract="0.00147038"
                           z3="8.47799"
                           zFract="0.3815477"/>
                     <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="2.1107"
                           xFract="0.25008294"
                           y3="2.05796"
                           yFract="0.24383412"
                           z3="4.1958"
                           zFract="0.18882988"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1344"
                           xFract="0.252891"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="8.44414"
                           zFract="0.3800243"/>
                     <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="4.23179"
                           xFract="0.50139692"
                           y3="2.11064"
                           yFract="0.25007583"
                           z3="6.32242"
                           zFract="0.28453735"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.28309"
                           xFract="0.74444194"
                           y3="0.05016"
                           yFract="0.00594313"
                           z3="6.32374"
                           zFract="0.28459676"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.20635"
                           xFract="0.4983827"
                           y3="0.01173"
                           yFract="0.00138981"
                           z3="4.23571"
                           zFract="0.19062601"/>
                     <atom elementType="O"
                           id="a57"
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                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00057"
                           xFract="0.00006754"
                           y3="2.09577"
                           yFract="0.24831398"
                           z3="4.17713"
                           zFract="0.18798965"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21951"
                           xFract="0.49994194"
                           y3="6.34086"
                           yFract="0.75128673"
                           z3="4.19834"
                           zFract="0.18894419"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1284"
                           xFract="0.25218009"
                           y3="2.10282"
                           yFract="0.24914929"
                           z3="6.33191"
                           zFract="0.28496445"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31504"
                           xFract="0.74822749"
                           y3="0.01655"
                           yFract="0.0019609"
                           z3="4.22877"
                           zFract="0.19031368"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23297"
                           xFract="0.50153673"
                           y3="2.0866"
                           yFract="0.24722749"
                           z3="8.37871"
                           zFract="0.37707966"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.10815"
                           xFract="0.24978081"
                           y3="-0.00166"
                           yFract="-0.00019668"
                           z3="4.23893"
                           zFract="0.19077093"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22495"
                           xFract="0.50058649"
                           y3="0.0119"
                           yFract="0.00140995"
                           z3="6.34162"
                           zFract="0.28540144"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34553"
                           xFract="0.75184005"
                           y3="0.01577"
                           yFract="0.00186848"
                           z3="8.44284"
                           zFract="0.3799658"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2198"
                           xFract="0.4999763"
                           y3="6.32249"
                           yFract="0.74911019"
                           z3="8.43658"
                           zFract="0.37968407"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21686"
                           xFract="0.49962796"
                           y3="2.10326"
                           yFract="0.24920142"
                           z3="4.20673"
                           zFract="0.18932178"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21405"
                           xFract="0.49929502"
                           y3="4.2035"
                           yFract="0.49804502"
                           z3="6.34441"
                           zFract="0.285527"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09422"
                           xFract="0.24813033"
                           y3="0.02463"
                           yFract="0.00291825"
                           z3="8.40462"
                           zFract="0.37824572"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.34848"
                           xFract="0.75218957"
                           y3="2.11601"
                           yFract="0.25071209"
                           z3="6.32657"
                           zFract="0.28472412"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00125"
                           xFract="0.0001481"
                           y3="2.10455"
                           yFract="0.24935427"
                           z3="8.51797"
                           zFract="0.38334698"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00057"
                           xFract="-0.00006754"
                           y3="6.33491"
                           yFract="0.75058175"
                           z3="8.61702"
                           zFract="0.38780468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.34347"
                           xFract="0.75159597"
                           y3="4.20861"
                           yFract="0.49865047"
                           z3="8.48687"
                           zFract="0.38194734"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.33664"
                           xFract="0.75078673"
                           y3="6.32972"
                           yFract="0.74996682"
                           z3="6.35718"
                           zFract="0.28610171"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.09492"
                           xFract="0.24821327"
                           y3="4.20883"
                           yFract="0.49867654"
                           z3="8.48522"
                           zFract="0.38187309"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00542"
                           xFract="0.00064218"
                           y3="4.21451"
                           yFract="0.49934953"
                           z3="6.39243"
                           zFract="0.28768812"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.0053"
                           xFract="-0.00062796"
                           y3="6.33766"
                           yFract="0.75090758"
                           z3="4.17851"
                           zFract="0.18805176"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10279"
                           xFract="0.24914573"
                           y3="6.32408"
                           yFract="0.74929858"
                           z3="6.38566"
                           zFract="0.28738344"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31669"
                           xFract="0.74842299"
                           y3="4.21936"
                           yFract="0.49992417"
                           z3="4.20878"
                           zFract="0.18941404"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00293"
                           xFract="-0.00034716"
                           y3="0.00656"
                           yFract="0.00077725"
                           z3="6.39373"
                           zFract="0.28774662"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12131"
                           xFract="0.25134005"
                           y3="4.21478"
                           yFract="0.49938152"
                           z3="4.21255"
                           zFract="0.18958371"/>
                     <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="0.01666"
                           xFract="0.00197393"
                           y3="2.09776"
                           yFract="0.24854976"
                           z3="6.15275"
                           zFract="0.27690144"/>
                     <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="2.13342"
                           xFract="0.25277488"
                           y3="0.02076"
                           yFract="0.00245972"
                           z3="6.31923"
                           zFract="0.28439379"/>
                     <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="-0.00769"
                           xFract="-0.00091114"
                           y3="0.07725"
                           yFract="0.00915284"
                           z3="4.13936"
                           zFract="0.18628983"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00204"
                           xFract="0.00024171"
                           y3="0.02357"
                           yFract="0.00279265"
                           z3="8.49376"
                           zFract="0.38225743"/>
                     <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="2.11692"
                           xFract="0.25081991"
                           y3="2.04821"
                           yFract="0.24267891"
                           z3="4.17831"
                           zFract="0.18804275"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14864"
                           xFract="0.2545782"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="8.44483"
                           zFract="0.38005536"/>
                     <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="4.22092"
                           xFract="0.500109"
                           y3="2.11285"
                           yFract="0.25033768"
                           z3="6.31365"
                           zFract="0.28414266"/>
                     <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="6.30446"
                           xFract="0.74697393"
                           y3="0.03423"
                           yFract="0.00405569"
                           z3="6.33516"
                           zFract="0.28511071"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49882109"
                           y3="0.00984"
                           yFract="0.00116588"
                           z3="4.22061"
                           zFract="0.18994644"/>
                     <atom elementType="O"
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                           xFract="0.49989573"
                           y3="0.0285"
                           yFract="0.00337678"
                           z3="8.45698"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.32545"
                           xFract="0.7494609"
                           y3="2.06086"
                           yFract="0.24417773"
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                           zFract="0.18927318"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.29921"
                           xFract="0.7463519"
                           y3="2.09769"
                           yFract="0.24854147"
                           z3="8.44014"
                           zFract="0.37984428"/>
                     <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="0.00356"
                           xFract="0.0004218"
                           y3="6.34152"
                           yFract="0.75136493"
                           z3="6.19508"
                           zFract="0.27880648"/>
                     <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="2.14024"
                           xFract="0.25358294"
                           y3="4.19327"
                           yFract="0.49683294"
                           z3="6.31143"
                           zFract="0.28404275"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.0023"
                           xFract="0.00027251"
                           y3="4.14735"
                           yFract="0.49139218"
                           z3="4.21992"
                           zFract="0.18991539"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.00021"
                           xFract="-0.00002488"
                           y3="4.1986"
                           yFract="0.49746445"
                           z3="8.49579"
                           zFract="0.38234878"/>
                     <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"
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                           x3="2.14895"
                           xFract="0.25461493"
                           y3="6.3811"
                           yFract="0.7560545"
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                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
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                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
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                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="0.00329"
                           xFract="0.00038981"
                           y3="2.09867"
                           yFract="0.24865758"
                           z3="4.16066"
                           zFract="0.18724842"/>
                     <atom elementType="Ni"
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                           x3="4.21699"
                           xFract="0.49964336"
                           y3="6.34227"
                           yFract="0.75145379"
                           z3="4.2005"
                           zFract="0.1890414"/>
                     <atom elementType="Ni"
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                           x3="2.11744"
                           xFract="0.25088152"
                           y3="2.10802"
                           yFract="0.2497654"
                           z3="6.3207"
                           zFract="0.28445995"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.31578"
                           xFract="0.74831517"
                           y3="0.01166"
                           yFract="0.00138152"
                           z3="4.22701"
                           zFract="0.19023447"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23097"
                           xFract="0.50129976"
                           y3="2.09182"
                           yFract="0.24784597"
                           z3="8.38533"
                           zFract="0.37737759"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="2.10685"
                           xFract="0.24962678"
                           y3="-0.00581"
                           yFract="-0.00068839"
                           z3="4.23775"
                           zFract="0.19071782"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22681"
                           xFract="0.50080687"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="6.33643"
                           zFract="0.28516787"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34387"
                           xFract="0.75164336"
                           y3="0.01748"
                           yFract="0.00207109"
                           z3="8.45144"
                           zFract="0.38035284"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22119"
                           xFract="0.500141"
                           y3="6.32015"
                           yFract="0.74883294"
                           z3="8.44431"
                           zFract="0.38003195"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21536"
                           xFract="0.49945024"
                           y3="2.10149"
                           yFract="0.24899171"
                           z3="4.19721"
                           zFract="0.18889334"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21131"
                           xFract="0.49897038"
                           y3="4.20726"
                           yFract="0.49849052"
                           z3="6.34764"
                           zFract="0.28567237"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09686"
                           xFract="0.24844313"
                           y3="0.03165"
                           yFract="0.00375"
                           z3="8.41248"
                           zFract="0.37859946"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3592"
                           xFract="0.75345972"
                           y3="2.1170"
                           yFract="0.25082938"
                           z3="6.3190"
                           zFract="0.28438344"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00387"
                           xFract="0.00045853"
                           y3="2.10328"
                           yFract="0.24920379"
                           z3="8.53987"
                           zFract="0.38433258"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00155"
                           xFract="-0.00018365"
                           y3="6.33954"
                           yFract="0.75113033"
                           z3="8.65395"
                           zFract="0.3894667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.33606"
                           xFract="0.75071801"
                           y3="4.20679"
                           yFract="0.49843483"
                           z3="8.49863"
                           zFract="0.3824766"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.34624"
                           xFract="0.75192417"
                           y3="6.32727"
                           yFract="0.74967654"
                           z3="6.36129"
                           zFract="0.28628668"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10248"
                           xFract="0.249109"
                           y3="4.2033"
                           yFract="0.49802133"
                           z3="8.49632"
                           zFract="0.38237264"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00854"
                           xFract="0.00101185"
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00508"
                           xFract="0.0006019"
                           y3="2.10058"
                           yFract="0.24888389"
                           z3="4.14986"
                           zFract="0.18676238"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21533"
                           xFract="0.49944668"
                           y3="6.3432"
                           yFract="0.75156398"
                           z3="4.20191"
                           zFract="0.18910486"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11026"
                           xFract="0.25003081"
                           y3="2.11144"
                           yFract="0.25017062"
                           z3="6.31334"
                           zFract="0.28412871"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31626"
                           xFract="0.74837204"
                           y3="0.00844"
                           yFract="0.0010"
                           z3="4.22586"
                           zFract="0.19018272"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22966"
                           xFract="0.50114455"
                           y3="2.09524"
                           yFract="0.24825118"
                           z3="8.38967"
                           zFract="0.37757291"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.10599"
                           xFract="0.24952488"
                           y3="-0.00853"
                           yFract="-0.00101066"
                           z3="4.23698"
                           zFract="0.19068317"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22802"
                           xFract="0.50095024"
                           y3="0.00027"
                           yFract="0.00003199"
                           z3="6.33302"
                           zFract="0.2850144"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34278"
                           xFract="0.75151422"
                           y3="0.01859"
                           yFract="0.00220261"
                           z3="8.45708"
                           zFract="0.38060666"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="6.31862"
                           yFract="0.74865166"
                           z3="8.44939"
                           zFract="0.38026058"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21439"
                           xFract="0.49933531"
                           y3="2.10034"
                           yFract="0.24885545"
                           z3="4.19097"
                           zFract="0.18861251"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20951"
                           xFract="0.49875711"
                           y3="4.20972"
                           yFract="0.49878199"
                           z3="6.34975"
                           zFract="0.28576733"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09859"
                           xFract="0.2486481"
                           y3="0.03626"
                           yFract="0.00429621"
                           z3="8.41764"
                           zFract="0.37883168"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.36624"
                           xFract="0.75429384"
                           y3="2.11764"
                           yFract="0.25090521"
                           z3="6.31403"
                           zFract="0.28415977"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00558"
                           xFract="0.00066114"
                           y3="2.10245"
                           yFract="0.24910545"
                           z3="8.55423"
                           zFract="0.38497885"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00219"
                           xFract="-0.00025948"
                           y3="6.34258"
                           yFract="0.75149052"
                           z3="8.67818"
                           zFract="0.39055716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.3312"
                           xFract="0.75014218"
                           y3="4.20561"
                           yFract="0.49829502"
                           z3="8.50635"
                           zFract="0.38282403"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.35255"
                           xFract="0.7526718"
                           y3="6.32567"
                           yFract="0.74948697"
                           z3="6.36399"
                           zFract="0.28640819"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10744"
                           xFract="0.24969668"
                           y3="4.19967"
                           yFract="0.49759123"
                           z3="8.5036"
                           zFract="0.38270027"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01059"
                           xFract="0.00125474"
                           y3="4.2208"
                           yFract="0.50009479"
                           z3="6.40639"
                           zFract="0.28831638"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00427"
                           xFract="-0.00050592"
                           y3="6.33918"
                           yFract="0.75108768"
                           z3="4.17327"
                           zFract="0.18781593"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08398"
                           xFract="0.24691706"
                           y3="6.31251"
                           yFract="0.74792773"
                           z3="6.3941"
                           zFract="0.28776328"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31626"
                           xFract="0.74837204"
                           y3="4.22558"
                           yFract="0.50066114"
                           z3="4.21094"
                           zFract="0.18951125"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0084"
                           xFract="-0.00099526"
                           y3="-0.00264"
                           yFract="-0.0003128"
                           z3="6.4061"
                           zFract="0.28830333"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11834"
                           xFract="0.25098815"
                           y3="4.21949"
                           yFract="0.49993957"
                           z3="4.21778"
                           zFract="0.18981908"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="0.02462"
                           xFract="0.00291706"
                           y3="2.08877"
                           yFract="0.2474846"
                           z3="6.09385"
                           zFract="0.27425068"/>
                     <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="2.13022"
                           xFract="0.25239573"
                           y3="0.01099"
                           yFract="0.00130213"
                           z3="6.32653"
                           zFract="0.28472232"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a46"
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                           xFract="-0.00162559"
                           y3="0.10227"
                           yFract="0.0121173"
                           z3="4.12313"
                           zFract="0.18555941"/>
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                           xFract="0.00022393"
                           y3="0.04245"
                           yFract="0.00502962"
                           z3="8.5166"
                           zFract="0.38328533"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           y3="2.05396"
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                     <bond atomRefs2="a24 a65" order="S"/>
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                     <bond atomRefs2="a30 a74" order="S"/>
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                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
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                     <bond atomRefs2="a31 a67" order="S"/>
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                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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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                           id="a1"
                           x3="0.00553"
                           xFract="0.00065521"
                           y3="2.10105"
                           yFract="0.24893957"
                           z3="4.14715"
                           zFract="0.18664041"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21491"
                           xFract="0.49939692"
                           y3="6.34343"
                           yFract="0.75159123"
                           z3="4.20226"
                           zFract="0.18912061"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10846"
                           xFract="0.24981754"
                           y3="2.1123"
                           yFract="0.25027251"
                           z3="6.3115"
                           zFract="0.2840459"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31638"
                           xFract="0.74838626"
                           y3="0.00764"
                           yFract="0.00090521"
                           z3="4.22557"
                           zFract="0.19016967"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22933"
                           xFract="0.50110545"
                           y3="2.0961"
                           yFract="0.24835308"
                           z3="8.39076"
                           zFract="0.37762196"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.10578"
                           xFract="0.2495"
                           y3="-0.00921"
                           yFract="-0.00109123"
                           z3="4.23679"
                           zFract="0.19067462"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22833"
                           xFract="0.50098697"
                           y3="-0.00088"
                           yFract="-0.00010427"
                           z3="6.33216"
                           zFract="0.2849757"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3425"
                           xFract="0.75148104"
                           y3="0.01887"
                           yFract="0.00223578"
                           z3="8.45849"
                           zFract="0.38067012"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22232"
                           xFract="0.50027488"
                           y3="6.31823"
                           yFract="0.74860545"
                           z3="8.45066"
                           zFract="0.38031773"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21414"
                           xFract="0.49930569"
                           y3="2.10005"
                           yFract="0.24882109"
                           z3="4.18941"
                           zFract="0.1885423"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20906"
                           xFract="0.49870379"
                           y3="4.21034"
                           yFract="0.49885545"
                           z3="6.35028"
                           zFract="0.28579118"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09903"
                           xFract="0.24870024"
                           y3="0.03742"
                           yFract="0.00443365"
                           z3="8.41893"
                           zFract="0.37888974"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3680"
                           xFract="0.75450237"
                           y3="2.11781"
                           yFract="0.25092536"
                           z3="6.31278"
                           zFract="0.28410351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00601"
                           xFract="0.00071209"
                           y3="2.10225"
                           yFract="0.24908175"
                           z3="8.55783"
                           zFract="0.38514086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00235"
                           xFract="-0.00027844"
                           y3="6.34334"
                           yFract="0.75158057"
                           z3="8.68424"
                           zFract="0.39082988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.32999"
                           xFract="0.74999882"
                           y3="4.20531"
                           yFract="0.49825948"
                           z3="8.50828"
                           zFract="0.38291089"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.35412"
                           xFract="0.75285782"
                           y3="6.32526"
                           yFract="0.74943839"
                           z3="6.36467"
                           zFract="0.28643879"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10868"
                           xFract="0.2498436"
                           y3="4.19876"
                           yFract="0.49748341"
                           z3="8.50542"
                           zFract="0.38278218"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01111"
                           xFract="0.00131635"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="6.40777"
                           zFract="0.28837849"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00417"
                           xFract="-0.00049408"
                           y3="6.33933"
                           yFract="0.75110545"
                           z3="4.17275"
                           zFract="0.18779253"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08211"
                           xFract="0.2466955"
                           y3="6.31136"
                           yFract="0.74779147"
                           z3="6.39494"
                           zFract="0.28780108"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31621"
                           xFract="0.74836611"
                           y3="4.22619"
                           yFract="0.50073341"
                           z3="4.21115"
                           zFract="0.1895207"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00894"
                           xFract="-0.00105924"
                           y3="-0.00355"
                           yFract="-0.00042062"
                           z3="6.40732"
                           zFract="0.28835824"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11804"
                           xFract="0.25095261"
                           y3="4.21995"
                           yFract="0.49999408"
                           z3="4.2183"
                           zFract="0.18984248"/>
                     <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="0.02541"
                           xFract="0.00301066"
                           y3="2.08788"
                           yFract="0.24737915"
                           z3="6.08801"
                           zFract="0.27398785"/>
                     <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="2.12991"
                           xFract="0.252359"
                           y3="0.01002"
                           yFract="0.0011872"
                           z3="6.32726"
                           zFract="0.28475518"/>
                     <atom elementType="O"
                           id="a45"
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                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
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                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
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                     <bond atomRefs2="a31 a64" order="S"/>
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                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00098"
                           xFract="0.00011611"
                           y3="2.0991"
                           yFract="0.24870853"
                           z3="4.14167"
                           zFract="0.18639379"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21533"
                           xFract="0.49944668"
                           y3="6.33541"
                           yFract="0.750641"
                           z3="4.2124"
                           zFract="0.18957696"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10082"
                           xFract="0.24891232"
                           y3="2.10225"
                           yFract="0.24908175"
                           z3="6.30493"
                           zFract="0.28375023"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31954"
                           xFract="0.74876066"
                           y3="0.01178"
                           yFract="0.00139573"
                           z3="4.23086"
                           zFract="0.19040774"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23166"
                           xFract="0.50138152"
                           y3="2.09613"
                           yFract="0.24835664"
                           z3="8.37915"
                           zFract="0.37709946"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.10597"
                           xFract="0.24952251"
                           y3="-0.01342"
                           yFract="-0.00159005"
                           z3="4.24178"
                           zFract="0.19089919"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22751"
                           xFract="0.50088981"
                           y3="-0.01154"
                           yFract="-0.0013673"
                           z3="6.32768"
                           zFract="0.28477408"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34108"
                           xFract="0.7513128"
                           y3="0.01974"
                           yFract="0.00233886"
                           z3="8.46261"
                           zFract="0.38085554"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22128"
                           xFract="0.50015166"
                           y3="6.32192"
                           yFract="0.74904265"
                           z3="8.45391"
                           zFract="0.380464"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22199"
                           xFract="0.50023578"
                           y3="2.10473"
                           yFract="0.24937559"
                           z3="4.1843"
                           zFract="0.18831233"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21323"
                           xFract="0.49919787"
                           y3="4.21531"
                           yFract="0.49944431"
                           z3="6.34141"
                           zFract="0.28539199"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10206"
                           xFract="0.24905924"
                           y3="0.03404"
                           yFract="0.00403318"
                           z3="8.4241"
                           zFract="0.37912241"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37729"
                           xFract="0.75560308"
                           y3="2.11431"
                           yFract="0.25051066"
                           z3="6.30178"
                           zFract="0.28360846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0063"
                           xFract="0.00074645"
                           y3="2.10845"
                           yFract="0.24981635"
                           z3="8.58526"
                           zFract="0.38637534"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00085"
                           xFract="-0.00010071"
                           y3="6.34329"
                           yFract="0.75157464"
                           z3="8.71058"
                           zFract="0.3920153"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.33414"
                           xFract="0.75049052"
                           y3="4.20437"
                           yFract="0.4981481"
                           z3="8.51542"
                           zFract="0.38323222"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.36113"
                           xFract="0.75368839"
                           y3="6.32407"
                           yFract="0.74929739"
                           z3="6.37353"
                           zFract="0.28683753"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10654"
                           xFract="0.24959005"
                           y3="4.19949"
                           yFract="0.49756991"
                           z3="8.51662"
                           zFract="0.38328623"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00751"
                           xFract="0.00088981"
                           y3="4.22262"
                           yFract="0.50031043"
                           z3="6.42397"
                           zFract="0.28910756"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00449"
                           xFract="-0.00053199"
                           y3="6.33947"
                           yFract="0.75112204"
                           z3="4.17215"
                           zFract="0.18776553"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07386"
                           xFract="0.24571801"
                           y3="6.31602"
                           yFract="0.7483436"
                           z3="6.40411"
                           zFract="0.28821377"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31162"
                           xFract="0.74782227"
                           y3="4.23097"
                           yFract="0.50129976"
                           z3="4.21674"
                           zFract="0.18977228"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00772"
                           xFract="-0.00091469"
                           y3="-0.00645"
                           yFract="-0.00076422"
                           z3="6.41747"
                           zFract="0.28881503"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12256"
                           xFract="0.25148815"
                           y3="4.22857"
                           yFract="0.5010154"
                           z3="4.22011"
                           zFract="0.18992394"/>
                     <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="0.02867"
                           xFract="0.00339692"
                           y3="2.08582"
                           yFract="0.24713507"
                           z3="6.06304"
                           zFract="0.27286409"/>
                     <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="2.12418"
                           xFract="0.25168009"
                           y3="0.01004"
                           yFract="0.00118957"
                           z3="6.32699"
                           zFract="0.28474302"/>
                     <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="-0.01345"
                           xFract="-0.0015936"
                           y3="0.12599"
                           yFract="0.01492773"
                           z3="4.11614"
                           zFract="0.18524482"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00381"
                           xFract="0.00045142"
                           y3="0.06685"
                           yFract="0.00792062"
                           z3="8.54213"
                           zFract="0.38443429"/>
                     <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="2.13779"
                           xFract="0.25329265"
                           y3="2.05719"
                           yFract="0.24374289"
                           z3="4.17322"
                           zFract="0.18781368"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13163"
                           xFract="0.2525628"
                           y3="2.10908"
                           yFract="0.249891"
                           z3="8.43196"
                           zFract="0.37947615"/>
                     <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="4.23248"
                           xFract="0.50147867"
                           y3="2.10757"
                           yFract="0.24971209"
                           z3="6.31044"
                           zFract="0.2839982"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a54"
                           x3="6.3175"
                           xFract="0.74851896"
                           y3="0.03145"
                           yFract="0.0037263"
                           z3="6.35564"
                           zFract="0.2860324"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.2082"
                           xFract="0.4986019"
                           y3="0.00527"
                           yFract="0.00062441"
                           z3="4.23816"
                           zFract="0.19073627"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22218"
                           xFract="0.50025829"
                           y3="0.00776"
                           yFract="0.00091943"
                           z3="8.45421"
                           zFract="0.3804775"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00542"
                           xFract="0.00064218"
                           y3="2.10454"
                           yFract="0.24935308"
                           z3="4.13655"
                           zFract="0.18616337"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21576"
                           xFract="0.49949763"
                           y3="6.33397"
                           yFract="0.75047038"
                           z3="4.21489"
                           zFract="0.18968902"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10349"
                           xFract="0.24922867"
                           y3="2.1083"
                           yFract="0.24979858"
                           z3="6.30979"
                           zFract="0.28396895"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3207"
                           xFract="0.7488981"
                           y3="0.00904"
                           yFract="0.00107109"
                           z3="4.23037"
                           zFract="0.19038569"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23441"
                           xFract="0.50170735"
                           y3="2.09873"
                           yFract="0.24866469"
                           z3="8.37218"
                           zFract="0.37678578"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.10798"
                           xFract="0.24976066"
                           y3="-0.01123"
                           yFract="-0.00133057"
                           z3="4.23861"
                           zFract="0.19075653"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2286"
                           xFract="0.50101896"
                           y3="-0.01167"
                           yFract="-0.0013827"
                           z3="6.33421"
                           zFract="0.28506796"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34513"
                           xFract="0.75179265"
                           y3="0.02169"
                           yFract="0.00256991"
                           z3="8.46746"
                           zFract="0.38107381"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22147"
                           xFract="0.50017417"
                           y3="6.31903"
                           yFract="0.74870024"
                           z3="8.46086"
                           zFract="0.38077678"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22002"
                           xFract="0.50000237"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="4.19322"
                           zFract="0.18871377"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21149"
                           xFract="0.49899171"
                           y3="4.21481"
                           yFract="0.49938507"
                           z3="6.35225"
                           zFract="0.28587984"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10012"
                           xFract="0.24882938"
                           y3="0.03143"
                           yFract="0.00372393"
                           z3="8.4309"
                           zFract="0.37942844"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37807"
                           xFract="0.7556955"
                           y3="2.11355"
                           yFract="0.25042062"
                           z3="6.30804"
                           zFract="0.28389019"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0061"
                           xFract="0.00072275"
                           y3="2.10842"
                           yFract="0.2498128"
                           z3="8.60273"
                           zFract="0.38716157"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00072"
                           xFract="0.00008531"
                           y3="6.3413"
                           yFract="0.75133886"
                           z3="8.71694"
                           zFract="0.39230153"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.33636"
                           xFract="0.75075355"
                           y3="4.20367"
                           yFract="0.49806517"
                           z3="8.51988"
                           zFract="0.38343294"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.36066"
                           xFract="0.7536327"
                           y3="6.32438"
                           yFract="0.74933412"
                           z3="6.38398"
                           zFract="0.28730783"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10717"
                           xFract="0.24966469"
                           y3="4.20166"
                           yFract="0.49782701"
                           z3="8.51853"
                           zFract="0.38337219"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01068"
                           xFract="0.0012654"
                           y3="4.2145"
                           yFract="0.49934834"
                           z3="6.43198"
                           zFract="0.28946805"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00765"
                           xFract="-0.0009064"
                           y3="6.3363"
                           yFract="0.75074645"
                           z3="4.17381"
                           zFract="0.18784023"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07611"
                           xFract="0.2459846"
                           y3="6.3155"
                           yFract="0.74828199"
                           z3="6.41417"
                           zFract="0.28866652"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31687"
                           xFract="0.74844431"
                           y3="4.23448"
                           yFract="0.50171564"
                           z3="4.21665"
                           zFract="0.18976823"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00408"
                           xFract="-0.00048341"
                           y3="-0.00113"
                           yFract="-0.00013389"
                           z3="6.43098"
                           zFract="0.28942304"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11835"
                           xFract="0.25098934"
                           y3="4.22865"
                           yFract="0.50102488"
                           z3="4.22492"
                           zFract="0.19014041"/>
                     <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="0.02685"
                           xFract="0.00318128"
                           y3="2.08424"
                           yFract="0.24694787"
                           z3="6.07231"
                           zFract="0.27328128"/>
                     <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="2.12289"
                           xFract="0.25152725"
                           y3="0.00544"
                           yFract="0.00064455"
                           z3="6.32984"
                           zFract="0.28487129"/>
                     <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="-0.01197"
                           xFract="-0.00141825"
                           y3="0.13054"
                           yFract="0.01546682"
                           z3="4.12184"
                           zFract="0.18550135"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00624"
                           xFract="0.00073934"
                           y3="0.07965"
                           yFract="0.0094372"
                           z3="8.55048"
                           zFract="0.38481008"/>
                     <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="2.14307"
                           xFract="0.25391825"
                           y3="2.05456"
                           yFract="0.24343128"
                           z3="4.17604"
                           zFract="0.18794059"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11728"
                           xFract="0.25086256"
                           y3="2.10419"
                           yFract="0.24931161"
                           z3="8.43035"
                           zFract="0.37940369"/>
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                           id="a51"
                           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="4.23151"
                           xFract="0.50136374"
                           y3="2.10822"
                           yFract="0.2497891"
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                           zFract="0.28424617"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7487109"
                           y3="0.02588"
                           yFract="0.00306635"
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                           zFract="0.28593969"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                     <atom elementType="O"
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                           xFract="0.75153318"
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                           yFract="0.24846801"
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                           xFract="0.0000"
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                           yFract="0.75142299"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.12178"
                           xFract="0.25139573"
                           y3="4.20242"
                           yFract="0.49791706"
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                           zFract="0.28541764"/>
                     <atom elementType="O"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           x3="0.0003"
                           xFract="0.00003555"
                           y3="4.0835"
                           yFract="0.48382701"
                           z3="4.20309"
                           zFract="0.18915797"/>
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                           xFract="0.00021564"
                           y3="4.13883"
                           yFract="0.4903827"
                           z3="8.55532"
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                     <atom elementType="O"
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                           xFract="0.2500"
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                           yFract="0.7500"
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                           xFract="0.25075474"
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                           y3="6.34693"
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                           z3="8.57634"
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                           xFract="0.5000"
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                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
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                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
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                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
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                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.00536"
                           xFract="0.00063507"
                           y3="2.09546"
                           yFract="0.24827725"
                           z3="4.15133"
                           zFract="0.18682853"/>
                     <atom elementType="Ni"
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                           x3="4.21532"
                           xFract="0.4994455"
                           y3="6.33399"
                           yFract="0.75047275"
                           z3="4.21652"
                           zFract="0.18976238"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10336"
                           xFract="0.24921327"
                           y3="2.10655"
                           yFract="0.24959123"
                           z3="6.31573"
                           zFract="0.28423627"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32274"
                           xFract="0.74913981"
                           y3="0.00875"
                           yFract="0.00103673"
                           z3="4.23074"
                           zFract="0.19040234"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23439"
                           xFract="0.50170498"
                           y3="2.0968"
                           yFract="0.24843602"
                           z3="8.37779"
                           zFract="0.37703825"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.1076"
                           xFract="0.24971564"
                           y3="-0.01259"
                           yFract="-0.00149171"
                           z3="4.23972"
                           zFract="0.19080648"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2281"
                           xFract="0.50095972"
                           y3="-0.0115"
                           yFract="-0.00136256"
                           z3="6.3416"
                           zFract="0.28540054"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34923"
                           xFract="0.75227844"
                           y3="0.02162"
                           yFract="0.00256161"
                           z3="8.47173"
                           zFract="0.38126598"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22392"
                           xFract="0.50046445"
                           y3="6.31927"
                           yFract="0.74872867"
                           z3="8.46861"
                           zFract="0.38112556"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21972"
                           xFract="0.49996682"
                           y3="2.10586"
                           yFract="0.24950948"
                           z3="4.19866"
                           zFract="0.1889586"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21289"
                           xFract="0.49915758"
                           y3="4.21535"
                           yFract="0.49944905"
                           z3="6.35961"
                           zFract="0.28621107"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09834"
                           xFract="0.24861848"
                           y3="0.03235"
                           yFract="0.00383294"
                           z3="8.43557"
                           zFract="0.37963861"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37923"
                           xFract="0.75583294"
                           y3="2.11313"
                           yFract="0.25037085"
                           z3="6.31246"
                           zFract="0.28408911"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00743"
                           xFract="0.00088033"
                           y3="2.10494"
                           yFract="0.24940047"
                           z3="8.61272"
                           zFract="0.38761116"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00051"
                           xFract="0.00006043"
                           y3="6.33953"
                           yFract="0.75112915"
                           z3="8.7171"
                           zFract="0.39230873"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.34064"
                           xFract="0.75126066"
                           y3="4.2038"
                           yFract="0.49808057"
                           z3="8.52189"
                           zFract="0.3835234"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.36163"
                           xFract="0.75374763"
                           y3="6.32378"
                           yFract="0.74926303"
                           z3="6.39028"
                           zFract="0.28759136"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10588"
                           xFract="0.24951185"
                           y3="4.20035"
                           yFract="0.4976718"
                           z3="8.52016"
                           zFract="0.38344554"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01047"
                           xFract="0.00124052"
                           y3="4.2083"
                           yFract="0.49861374"
                           z3="6.43662"
                           zFract="0.28967687"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.0078"
                           xFract="-0.00092417"
                           y3="6.33705"
                           yFract="0.75083531"
                           z3="4.18715"
                           zFract="0.18844059"/>
                     <atom elementType="Zn"
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                           x3="2.07553"
                           xFract="0.24591588"
                           y3="6.31717"
                           yFract="0.74847986"
                           z3="6.41668"
                           zFract="0.28877948"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
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                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.00438"
                           xFract="0.00051896"
                           y3="2.09982"
                           yFract="0.24879384"
                           z3="4.15253"
                           zFract="0.18688254"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21609"
                           xFract="0.49953673"
                           y3="6.33423"
                           yFract="0.75050118"
                           z3="4.21957"
                           zFract="0.18989964"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10466"
                           xFract="0.2493673"
                           y3="2.10365"
                           yFract="0.24924763"
                           z3="6.31926"
                           zFract="0.28439514"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3223"
                           xFract="0.74908768"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="4.23312"
                           zFract="0.19050945"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23389"
                           xFract="0.50164573"
                           y3="2.09525"
                           yFract="0.24825237"
                           z3="8.38684"
                           zFract="0.37744554"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.10948"
                           xFract="0.24993839"
                           y3="-0.0134"
                           yFract="-0.00158768"
                           z3="4.24264"
                           zFract="0.19093789"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22851"
                           xFract="0.50100829"
                           y3="-0.01195"
                           yFract="-0.00141588"
                           z3="6.34617"
                           zFract="0.28560621"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35098"
                           xFract="0.75248578"
                           y3="0.02095"
                           yFract="0.00248223"
                           z3="8.47542"
                           zFract="0.38143204"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22528"
                           xFract="0.50062559"
                           y3="6.32102"
                           yFract="0.74893602"
                           z3="8.47558"
                           zFract="0.38143924"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22075"
                           xFract="0.50008886"
                           y3="2.1053"
                           yFract="0.24944313"
                           z3="4.19993"
                           zFract="0.18901575"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21407"
                           xFract="0.49929739"
                           y3="4.21612"
                           yFract="0.49954028"
                           z3="6.36327"
                           zFract="0.28637579"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09868"
                           xFract="0.24865877"
                           y3="0.03284"
                           yFract="0.003891"
                           z3="8.44073"
                           zFract="0.37987084"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3770"
                           xFract="0.75556872"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="6.31593"
                           zFract="0.28424527"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00806"
                           xFract="0.00095498"
                           y3="2.10278"
                           yFract="0.24914455"
                           z3="8.61945"
                           zFract="0.38791404"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00121"
                           xFract="0.00014336"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="8.71716"
                           zFract="0.39231143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.34365"
                           xFract="0.7516173"
                           y3="4.2039"
                           yFract="0.49809242"
                           z3="8.52439"
                           zFract="0.38363591"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.3613"
                           xFract="0.75370853"
                           y3="6.32308"
                           yFract="0.74918009"
                           z3="6.39278"
                           zFract="0.28770387"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10519"
                           xFract="0.24943009"
                           y3="4.20012"
                           yFract="0.49764455"
                           z3="8.52251"
                           zFract="0.38355131"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01015"
                           xFract="0.00120261"
                           y3="4.20601"
                           yFract="0.49834242"
                           z3="6.44066"
                           zFract="0.28985869"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00741"
                           xFract="-0.00087796"
                           y3="6.33762"
                           yFract="0.75090284"
                           z3="4.19666"
                           zFract="0.18886859"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07686"
                           xFract="0.24607346"
                           y3="6.31658"
                           yFract="0.74840995"
                           z3="6.41791"
                           zFract="0.28883483"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3172"
                           xFract="0.74848341"
                           y3="4.22979"
                           yFract="0.50115995"
                           z3="4.2199"
                           zFract="0.18991449"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00039"
                           xFract="0.00004621"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="6.43998"
                           zFract="0.28982808"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11947"
                           xFract="0.25112204"
                           y3="4.22726"
                           yFract="0.50086019"
                           z3="4.22633"
                           zFract="0.19020387"/>
                     <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="0.02843"
                           xFract="0.00336848"
                           y3="2.08809"
                           yFract="0.24740403"
                           z3="6.08673"
                           zFract="0.27393024"/>
                     <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="2.12714"
                           xFract="0.25203081"
                           y3="0.00618"
                           yFract="0.00073223"
                           z3="6.34086"
                           zFract="0.28536724"/>
                     <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="-0.00986"
                           xFract="-0.00116825"
                           y3="0.12977"
                           yFract="0.01537559"
                           z3="4.12933"
                           zFract="0.18583843"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00631"
                           xFract="0.00074763"
                           y3="0.08327"
                           yFract="0.00986611"
                           z3="8.55979"
                           zFract="0.38522907"/>
                     <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"
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                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
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                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
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                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.00541"
                           xFract="0.000641"
                           y3="2.09804"
                           yFract="0.24858294"
                           z3="4.15927"
                           zFract="0.18718587"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.21746"
                           xFract="0.49969905"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="4.22342"
                           zFract="0.19007291"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10741"
                           xFract="0.24969313"
                           y3="2.10287"
                           yFract="0.24915521"
                           z3="6.3260"
                           zFract="0.28469847"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32219"
                           xFract="0.74907464"
                           y3="0.00779"
                           yFract="0.00092299"
                           z3="4.2380"
                           zFract="0.19072907"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.23355"
                           xFract="0.50160545"
                           y3="2.09664"
                           yFract="0.24841706"
                           z3="8.40019"
                           zFract="0.37804635"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="2.11116"
                           xFract="0.25013744"
                           y3="-0.01249"
                           yFract="-0.00147986"
                           z3="4.24743"
                           zFract="0.19115347"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2303"
                           xFract="0.50122038"
                           y3="-0.01237"
                           yFract="-0.00146564"
                           z3="6.3526"
                           zFract="0.28589559"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35232"
                           xFract="0.75264455"
                           y3="0.02049"
                           yFract="0.00242773"
                           z3="8.48235"
                           zFract="0.38174392"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22615"
                           xFract="0.50072867"
                           y3="6.32178"
                           yFract="0.74902607"
                           z3="8.48662"
                           zFract="0.38193609"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22134"
                           xFract="0.50015877"
                           y3="2.10395"
                           yFract="0.24928318"
                           z3="4.20165"
                           zFract="0.18909316"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2143"
                           xFract="0.49932464"
                           y3="4.21579"
                           yFract="0.49950118"
                           z3="6.37075"
                           zFract="0.28671242"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.09994"
                           xFract="0.24880806"
                           y3="0.03222"
                           yFract="0.00381754"
                           z3="8.44945"
                           zFract="0.38026328"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.37432"
                           xFract="0.75525118"
                           y3="2.10886"
                           yFract="0.24986493"
                           z3="6.3240"
                           zFract="0.28460846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00769"
                           xFract="0.00091114"
                           y3="2.10059"
                           yFract="0.24888507"
                           z3="8.62862"
                           zFract="0.38832673"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00325"
                           xFract="0.00038507"
                           y3="6.33594"
                           yFract="0.75070379"
                           z3="8.71928"
                           zFract="0.39240684"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="6.34494"
                           xFract="0.75177014"
                           y3="4.20383"
                           yFract="0.49808412"
                           z3="8.5307"
                           zFract="0.38391989"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="6.35954"
                           xFract="0.7535"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="6.39629"
                           zFract="0.28786184"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10638"
                           xFract="0.24957109"
                           y3="4.20131"
                           yFract="0.49778555"
                           z3="8.52753"
                           zFract="0.38377723"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01147"
                           xFract="0.001359"
                           y3="4.20245"
                           yFract="0.49792062"
                           z3="6.44809"
                           zFract="0.29019307"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00705"
                           xFract="-0.00083531"
                           y3="6.33849"
                           yFract="0.75100592"
                           z3="4.20421"
                           zFract="0.18920837"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08176"
                           xFract="0.24665403"
                           y3="6.31451"
                           yFract="0.74816469"
                           z3="6.42226"
                           zFract="0.2890306"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31545"
                           xFract="0.74827607"
                           y3="4.2265"
                           yFract="0.50077014"
                           z3="4.22257"
                           zFract="0.19003465"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00053"
                           xFract="0.0000628"
                           y3="0.00066"
                           yFract="0.0000782"
                           z3="6.44399"
                           zFract="0.29000855"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12254"
                           xFract="0.25148578"
                           y3="4.22518"
                           yFract="0.50061374"
                           z3="4.22861"
                           zFract="0.19030648"/>
                     <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="0.02865"
                           xFract="0.00339455"
                           y3="2.08723"
                           yFract="0.24730213"
                           z3="6.09697"
                           zFract="0.27439109"/>
                     <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="2.12844"
                           xFract="0.25218483"
                           y3="0.0067"
                           yFract="0.00079384"
                           z3="6.34834"
                           zFract="0.28570387"/>
                     <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="-0.00892"
                           xFract="-0.00105687"
                           y3="0.12587"
                           yFract="0.01491351"
                           z3="4.13628"
                           zFract="0.18615122"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00707"
                           xFract="0.00083768"
                           y3="0.08016"
                           yFract="0.00949763"
                           z3="8.56593"
                           zFract="0.3855054"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.14599"
                           xFract="0.25426422"
                           y3="2.05356"
                           yFract="0.2433128"
                           z3="4.1884"
                           zFract="0.18849685"/>
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                           xFract="0.2510237"
                           y3="2.10396"
                           yFract="0.24928436"
                           z3="8.45065"
                           zFract="0.38031728"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5016019"
                           y3="2.10454"
                           yFract="0.24935308"
                           z3="6.33233"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74903436"
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                           yFract="0.00303673"
                           z3="6.37207"
                           zFract="0.28677183"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49918483"
                           y3="-0.0034"
                           yFract="-0.00040284"
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                           zFract="0.19140729"/>
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                           xFract="0.50056517"
                           y3="0.00605"
                           yFract="0.00071682"
                           z3="8.47807"
                           zFract="0.38155131"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.74664573"
                           y3="2.07561"
                           yFract="0.24592536"
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                           zFract="0.18956616"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33803"
                           xFract="0.75095142"
                           y3="2.09657"
                           yFract="0.24840877"
                           z3="8.45367"
                           zFract="0.3804532"/>
                     <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="0.00669"
                           xFract="0.00079265"
                           y3="6.33678"
                           yFract="0.75080332"
                           z3="6.21961"
                           zFract="0.27991044"/>
                     <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="2.12504"
                           xFract="0.25178199"
                           y3="4.20143"
                           yFract="0.49779976"
                           z3="6.3552"
                           zFract="0.2860126"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.00278"
                           xFract="0.00032938"
                           y3="4.08428"
                           yFract="0.48391943"
                           z3="4.21871"
                           zFract="0.18986094"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00416"
                           xFract="0.00049289"
                           y3="4.12524"
                           yFract="0.48877251"
                           z3="8.58171"
                           zFract="0.38621557"/>
                     <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="2.11579"
                           xFract="0.25068602"
                           y3="6.3704"
                           yFract="0.75478673"
                           z3="4.20229"
                           zFract="0.18912196"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.09172"
                           xFract="0.24783412"
                           y3="6.35008"
                           yFract="0.75237915"
                           z3="8.5898"
                           zFract="0.38657966"/>
                     <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="4.21662"
                           xFract="0.49959953"
                           y3="6.32059"
                           yFract="0.74888507"
                           z3="6.40025"
                           zFract="0.28804005"/>
                     <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="6.32036"
                           xFract="0.74885782"
                           y3="4.19213"
                           yFract="0.49669787"
                           z3="6.34995"
                           zFract="0.28577633"/>
                     <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="4.21795"
                           xFract="0.49975711"
                           y3="4.21257"
                           yFract="0.49911967"
                           z3="4.27502"
                           zFract="0.19239514"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.22556"
                           xFract="0.50065877"
                           y3="4.19497"
                           yFract="0.49703436"
                           z3="8.50093"
                           zFract="0.38258011"/>
                     <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="6.31339"
                           xFract="0.74803199"
                           y3="6.36876"
                           yFract="0.75459242"
                           z3="4.19544"
                           zFract="0.18881368"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.35475"
                           xFract="0.75293246"
                           y3="6.34833"
                           yFract="0.7521718"
                           z3="8.59381"
                           zFract="0.38676013"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a49" order="S"/>
                     <bond atomRefs2="a1 a46" order="S"/>
                     <bond atomRefs2="a1 a41" order="S"/>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a2 a76" order="S"/>
                     <bond atomRefs2="a2 a79" order="S"/>
                     <bond atomRefs2="a2 a71" order="S"/>
                     <bond atomRefs2="a2 a69" order="S"/>
                     <bond atomRefs2="a3 a49" order="S"/>
                     <bond atomRefs2="a3 a50" order="S"/>
                     <bond atomRefs2="a3 a44" order="S"/>
                     <bond atomRefs2="a3 a42" order="S"/>
                     <bond atomRefs2="a3 a64" order="S"/>
                     <bond atomRefs2="a3 a52" order="S"/>
                     <bond atomRefs2="a4 a46" order="S"/>
                     <bond atomRefs2="a4 a45" order="S"/>
                     <bond atomRefs2="a4 a41" order="S"/>
                     <bond atomRefs2="a4 a43" order="S"/>
                     <bond atomRefs2="a5 a48" order="S"/>
                     <bond atomRefs2="a5 a43" order="S"/>
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                     <bond atomRefs2="a5 a55" order="S"/>
                     <bond atomRefs2="a6 a56" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a6 a54" order="S"/>
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                     <bond atomRefs2="a7 a60" order="S"/>
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                     <bond atomRefs2="a8 a69" order="S"/>
                     <bond atomRefs2="a8 a63" order="S"/>
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                     <bond atomRefs2="a9 a49" order="S"/>
                     <bond atomRefs2="a9 a44" order="S"/>
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                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a46" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a51" order="S"/>
                     <bond atomRefs2="a10 a55" order="S"/>
                     <bond atomRefs2="a10 a58" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a54" order="S"/>
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                     <bond atomRefs2="a11 a52" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
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                     <bond atomRefs2="a11 a19" order="S"/>
                     <bond atomRefs2="a11 a44" order="S"/>
                     <bond atomRefs2="a12 a59" order="S"/>
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                     <bond atomRefs2="a12 a53" order="S"/>
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                     <bond atomRefs2="a12 a73" order="S"/>
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                     <bond atomRefs2="a14 a54" order="S"/>
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                     <bond atomRefs2="a14 a20" order="S"/>
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                     <bond atomRefs2="a15 a49" order="S"/>
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                     <bond atomRefs2="a15 a63" order="S"/>
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                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a80" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a17 a56" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a76" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a59" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a60" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a24 a41" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a29 a74" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a67" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a62" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a65" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a36 a61" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a68" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                  </bondArray>
                  <formula concise="Cu8Mg12Ni8O40Zn12">
                     <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2694.459200000007</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">0.002 0.001 -0.000 -0.000 0.008 0.000 0.006 0.000 0.002 0.001 -0.001 -0.000 0.002 0.001 0.002 0.004 0.005 -0.001 -0.000 0.001 0.003 0.003 0.005 -0.002 0.001 0.003 0.001 0.010 -0.000 -0.001 -0.001 -0.001 0.007 0.007 0.002 -0.001 0.003 -0.000 0.010 -0.001 0.005 0.006 0.011 0.005 0.008 0.011 -0.000 0.004 0.011 0.005 -0.001 0.010 0.006 0.005 -0.001 0.007 0.003 0.003 0.010 0.001 0.009 0.001 0.003 0.005 0.002 0.002 -0.000 0.004 0.009 0.000 0.007 0.004 -0.002 0.000 -0.005 0.003 0.003 -0.002 0.009 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.001 -0.000 -0.001 -0.005 0.007 -0.001 0.009 -0.001 0.004 0.000 -0.002 -0.000 0.003 0.001 0.004 0.003 0.008 -0.001 -0.000 0.002 0.002 0.007 0.005 -0.002 0.001 0.001 -0.000 0.007 0.000 0.000 -0.000 -0.000 0.008 0.008 0.001 -0.001 0.006 0.001 0.009 -0.000 0.039 0.056 0.146 0.054 0.109 0.126 -0.029 0.046 0.141 0.068 -0.081 0.149 0.044 0.056 -0.091 0.070 0.035 0.039 0.133 0.001 0.099 0.021 0.030 0.050 0.021 0.016 -0.028 0.040 0.104 0.001 0.032 0.049 -0.044 0.005 -0.164 0.019 0.033 -0.037 0.097 -0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">0.852 1.477 1.521 1.214 1.300 1.511 1.282 1.544 0.001 0.000 -0.001 -0.000 0.001 0.001 0.001 0.001 0.003 -0.001 -0.000 0.001 -0.488 -0.424 -0.229 0.322 0.076 -0.582 -0.003 -0.163 0.000 0.001 0.000 0.000 0.007 0.010 -0.006 -0.002 0.008 0.002 0.003 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">0.854 1.478 1.519 1.209 1.315 1.511 1.297 1.543 0.007 0.001 -0.004 -0.001 0.005 0.003 0.008 0.008 0.017 -0.003 -0.000 0.004 -0.483 -0.414 -0.219 0.318 0.078 -0.579 -0.002 -0.147 0.000 0.000 -0.001 -0.001 0.021 0.025 -0.002 -0.004 0.016 0.003 0.022 0.002 0.044 0.063 0.158 0.059 0.117 0.138 -0.029 0.049 0.151 0.074 -0.082 0.159 0.050 0.060 -0.091 0.077 0.038 0.042 0.143 0.002 0.108 0.022 0.034 0.054 0.023 0.019 -0.028 0.043 0.113 0.002 0.038 0.054 -0.046 0.005 -0.169 0.022 0.036 -0.039 0.106 -0.003</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.240</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.536</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.245</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.021</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.61503142</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.60025578</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.60764360</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.2474</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3089067E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="0.00541"
                        xFract="0.000641"
                        y3="2.09804"
                        yFract="0.24858294"
                        z3="4.15927"
                        zFract="0.18718587"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.21746"
                        xFract="0.49969905"
                        y3="6.33457"
                        yFract="0.75054147"
                        z3="4.22342"
                        zFract="0.19007291"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.10741"
                        xFract="0.24969313"
                        y3="2.10287"
                        yFract="0.24915521"
                        z3="6.3260"
                        zFract="0.28469847"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.32219"
                        xFract="0.74907464"
                        y3="0.00779"
                        yFract="0.00092299"
                        z3="4.2380"
                        zFract="0.19072907"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.23355"
                        xFract="0.50160545"
                        y3="2.09664"
                        yFract="0.24841706"
                        z3="8.40019"
                        zFract="0.37804635"/>
                  <atom elementType="Ni"
                        id="a8"
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                  <bond atomRefs2="a18 a77" order="S"/>
                  <bond atomRefs2="a18 a72" order="S"/>
                  <bond atomRefs2="a18 a76" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a64" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a57" order="S"/>
                  <bond atomRefs2="a20 a74" order="S"/>
                  <bond atomRefs2="a20 a59" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a71" order="S"/>
                  <bond atomRefs2="a22 a75" order="S"/>
                  <bond atomRefs2="a22 a78" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a67" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a65" order="S"/>
                  <bond atomRefs2="a25 a78" order="S"/>
                  <bond atomRefs2="a25 a73" order="S"/>
                  <bond atomRefs2="a25 a75" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a26 a75" order="S"/>
                  <bond atomRefs2="a26 a71" order="S"/>
                  <bond atomRefs2="a26 a73" order="S"/>
                  <bond atomRefs2="a26 a76" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a27 a70" order="S"/>
                  <bond atomRefs2="a28 a63" order="S"/>
                  <bond atomRefs2="a28 a68" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a75" order="S"/>
                  <bond atomRefs2="a29 a74" order="S"/>
                  <bond atomRefs2="a29 a77" order="S"/>
                  <bond atomRefs2="a29 a80" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
                  <bond atomRefs2="a30 a74" order="S"/>
                  <bond atomRefs2="a30 a80" order="S"/>
                  <bond atomRefs2="a30 a72" order="S"/>
                  <bond atomRefs2="a30 a79" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a31 a70" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a77" order="S"/>
                  <bond atomRefs2="a32 a66" order="S"/>
                  <bond atomRefs2="a32 a67" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a33 a66" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a34 a70" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a35 a65" order="S"/>
                  <bond atomRefs2="a35 a61" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a36 a61" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a37 a74" order="S"/>
                  <bond atomRefs2="a37 a76" order="S"/>
                  <bond atomRefs2="a37 a79" order="S"/>
                  <bond atomRefs2="a37 a73" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a40 a64" order="S"/>
                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a40 a69" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a76" order="S"/>
               </bondArray>
               <formula concise="Cu8Mg12Ni8O40Zn12">
                  <atomArray count="8 12 8 40 12" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2694.459200000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
