<?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="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <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="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Zn"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Zn"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a33"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a34"
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a35"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a36"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a38"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a39"
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a40"
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a42"
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                        y3="2.1100"
                        yFract="0.2500"
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
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                  <bond atomRefs2="a40 a72" order="S"/>
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                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a40 a70" order="S"/>
               </bondArray>
               <formula concise="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>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">576.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Mg 13Apr2007|PAW_PBE Cu 22Jun2005|PAW_PBE Zn 06Sep2000|PAW_PBE O 08Apr2002</array>
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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>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a4"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           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="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a33"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           zFract="0.18990999"/>
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.37981998"/>
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                  <formula concise="Cu8Mg12Ni8O40Zn12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.0000"
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                           y3="0.01375"
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.49956517"
                           y3="0.00756"
                           yFract="0.00089573"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24952607"
                           y3="4.21659"
                           yFract="0.49959597"
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                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" 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="-0.00058"
                           xFract="-0.00006872"
                           y3="2.12049"
                           yFract="0.25124289"
                           z3="8.41328"
                           zFract="0.37863546"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11259"
                           xFract="0.25030687"
                           y3="0.00884"
                           yFract="0.00104739"
                           z3="4.21592"
                           zFract="0.18973537"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00049"
                           xFract="0.00005806"
                           y3="2.1265"
                           yFract="0.25195498"
                           z3="4.21679"
                           zFract="0.18977453"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00153"
                           xFract="0.00018128"
                           y3="6.32254"
                           yFract="0.74911611"
                           z3="8.41192"
                           zFract="0.37857426"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00543"
                           xFract="-0.00064336"
                           y3="4.20239"
                           yFract="0.49791351"
                           z3="6.36822"
                           zFract="0.28659856"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09121"
                           xFract="0.2477737"
                           y3="4.21494"
                           yFract="0.49940047"
                           z3="8.42499"
                           zFract="0.37916247"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.35145"
                           xFract="0.75254147"
                           y3="0.00473"
                           yFract="0.00056043"
                           z3="8.41966"
                           zFract="0.37892259"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10491"
                           xFract="0.24939692"
                           y3="6.31296"
                           yFract="0.74798104"
                           z3="6.32447"
                           zFract="0.28462961"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00749"
                           xFract="0.00088744"
                           y3="0.02891"
                           yFract="0.00342536"
                           z3="6.32299"
                           zFract="0.28456301"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21563"
                           xFract="0.49948223"
                           y3="2.11812"
                           yFract="0.25096209"
                           z3="4.21367"
                           zFract="0.18963411"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21229"
                           xFract="0.49908649"
                           y3="0.01589"
                           yFract="0.0018827"
                           z3="6.31852"
                           zFract="0.28436184"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.10159"
                           xFract="0.24900355"
                           y3="4.21284"
                           yFract="0.49915166"
                           z3="4.22685"
                           zFract="0.19022727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34477"
                           xFract="0.75175"
                           y3="4.21508"
                           yFract="0.49941706"
                           z3="8.5006"
                           zFract="0.38256526"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09639"
                           xFract="0.24838744"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="6.34521"
                           zFract="0.28556301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34268"
                           xFract="0.75150237"
                           y3="2.12342"
                           yFract="0.25159005"
                           z3="6.34709"
                           zFract="0.28564761"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33623"
                           xFract="0.75073815"
                           y3="4.21213"
                           yFract="0.49906754"
                           z3="4.23073"
                           zFract="0.19040189"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.22075"
                           xFract="0.50008886"
                           y3="2.12779"
                           yFract="0.25210782"
                           z3="8.43793"
                           zFract="0.37974482"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32726"
                           xFract="0.74967536"
                           y3="0.0102"
                           yFract="0.00120853"
                           z3="4.21174"
                           zFract="0.18954725"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00134"
                           xFract="0.00015877"
                           y3="6.3142"
                           yFract="0.74812796"
                           z3="4.18808"
                           zFract="0.18848245"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22911"
                           xFract="0.50107938"
                           y3="4.20609"
                           yFract="0.4983519"
                           z3="6.34496"
                           zFract="0.28555176"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33223"
                           xFract="0.75026422"
                           y3="6.31139"
                           yFract="0.74779502"
                           z3="6.33879"
                           zFract="0.28527408"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08996"
                           xFract="0.24762559"
                           y3="0.00212"
                           yFract="0.00025118"
                           z3="8.45643"
                           zFract="0.38057741"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21868"
                           xFract="0.4998436"
                           y3="6.32757"
                           yFract="0.74971209"
                           z3="4.20078"
                           zFract="0.18905401"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21916"
                           xFract="0.49990047"
                           y3="6.31246"
                           yFract="0.7479218"
                           z3="8.45823"
                           zFract="0.38065842"/>
                     <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="0.00435"
                           xFract="0.0005154"
                           y3="2.12086"
                           yFract="0.25128673"
                           z3="6.33866"
                           zFract="0.28526823"/>
                     <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="2.10887"
                           xFract="0.24986611"
                           y3="-0.04138"
                           yFract="-0.00490284"
                           z3="6.28784"
                           zFract="0.2829811"/>
                     <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="0.04374"
                           xFract="0.00518246"
                           y3="0.02674"
                           yFract="0.00316825"
                           z3="4.22629"
                           zFract="0.19020207"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00847"
                           xFract="-0.00100355"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="8.45451"
                           zFract="0.380491"/>
                     <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="2.10414"
                           xFract="0.24930569"
                           y3="2.06889"
                           yFract="0.24512915"
                           z3="4.22261"
                           zFract="0.19003645"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08267"
                           xFract="0.24676185"
                           y3="2.1641"
                           yFract="0.25640995"
                           z3="8.47589"
                           zFract="0.3814532"/>
                     <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="4.21595"
                           xFract="0.49952014"
                           y3="2.07362"
                           yFract="0.24568957"
                           z3="6.28564"
                           zFract="0.28288209"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500936"
                           y3="0.00463"
                           yFract="0.00054858"
                           z3="6.36674"
                           zFract="0.28653195"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49495261"
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                           yFract="0.0049218"
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                           xFract="0.50170972"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75045972"
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                           yFract="0.24966588"
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                           xFract="0.75291232"
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                           yFract="0.25162796"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           yFract="0.75066706"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.24434479"
                           y3="4.24071"
                           yFract="0.50245379"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01071"
                           xFract="0.00126896"
                           y3="4.18277"
                           yFract="0.49558886"
                           z3="4.21202"
                           zFract="0.18955986"/>
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                           y3="4.22397"
                           yFract="0.50047038"
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                           xFract="0.2500"
                           y3="6.3300"
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                           xFract="0.24919194"
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                           yFract="0.75431754"
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                           y3="6.28344"
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                           xFract="0.5000"
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                           xFract="0.49474171"
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                           yFract="0.5000"
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                           yFract="0.49815521"
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                           yFract="0.5000"
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                           yFract="0.50017417"
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                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="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.5">
                  <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="-0.00293"
                           xFract="-0.00034716"
                           y3="2.12169"
                           yFract="0.25138507"
                           z3="8.41348"
                           zFract="0.37864446"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11283"
                           xFract="0.25033531"
                           y3="0.01157"
                           yFract="0.00137085"
                           z3="4.21715"
                           zFract="0.18979073"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00068"
                           xFract="0.00008057"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="4.21326"
                           zFract="0.18961566"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00274"
                           xFract="0.00032464"
                           y3="6.32302"
                           yFract="0.74917299"
                           z3="8.41272"
                           zFract="0.37861026"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00394"
                           xFract="-0.00046682"
                           y3="4.20866"
                           yFract="0.4986564"
                           z3="6.3684"
                           zFract="0.28660666"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08547"
                           xFract="0.2470936"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="8.43373"
                           zFract="0.37955581"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.35466"
                           xFract="0.7529218"
                           y3="0.0048"
                           yFract="0.00056872"
                           z3="8.42349"
                           zFract="0.37909496"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10369"
                           xFract="0.24925237"
                           y3="6.31483"
                           yFract="0.74820261"
                           z3="6.32476"
                           zFract="0.28464266"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01561"
                           xFract="0.00184953"
                           y3="0.02943"
                           yFract="0.00348697"
                           z3="6.31828"
                           zFract="0.28435104"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21305"
                           xFract="0.49917654"
                           y3="2.11684"
                           yFract="0.25081043"
                           z3="4.20794"
                           zFract="0.18937624"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2045"
                           xFract="0.49816351"
                           y3="0.01501"
                           yFract="0.00177844"
                           z3="6.32525"
                           zFract="0.28466472"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.0981"
                           xFract="0.24859005"
                           y3="4.20746"
                           yFract="0.49851422"
                           z3="4.23353"
                           zFract="0.1905279"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35233"
                           xFract="0.75264573"
                           y3="4.21563"
                           yFract="0.49948223"
                           z3="8.52743"
                           zFract="0.38377273"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09693"
                           xFract="0.24845142"
                           y3="2.11032"
                           yFract="0.25003791"
                           z3="6.34898"
                           zFract="0.28573267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34167"
                           xFract="0.7513827"
                           y3="2.12257"
                           yFract="0.25148934"
                           z3="6.35372"
                           zFract="0.28594599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33744"
                           xFract="0.75088152"
                           y3="4.20813"
                           yFract="0.4985936"
                           z3="4.21445"
                           zFract="0.18966922"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.22193"
                           xFract="0.50022867"
                           y3="2.12695"
                           yFract="0.25200829"
                           z3="8.4350"
                           zFract="0.37961296"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32489"
                           xFract="0.74939455"
                           y3="0.0154"
                           yFract="0.00182464"
                           z3="4.21624"
                           zFract="0.18974977"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00324"
                           xFract="0.00038389"
                           y3="6.30928"
                           yFract="0.74754502"
                           z3="4.18964"
                           zFract="0.18855266"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23106"
                           xFract="0.50131043"
                           y3="4.20299"
                           yFract="0.4979846"
                           z3="6.35051"
                           zFract="0.28580153"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33337"
                           xFract="0.75039929"
                           y3="6.30783"
                           yFract="0.74737322"
                           z3="6.34529"
                           zFract="0.28556661"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08702"
                           xFract="0.24727725"
                           y3="-0.00023"
                           yFract="-0.00002725"
                           z3="8.45393"
                           zFract="0.3804649"/>
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                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
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                     <bond atomRefs2="a27 a74" order="S"/>
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                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
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                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
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                     <bond atomRefs2="a32 a53" 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 a77" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="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>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00394"
                           xFract="-0.00046682"
                           y3="2.12908"
                           yFract="0.25226066"
                           z3="8.42138"
                           zFract="0.3790"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10775"
                           xFract="0.24973341"
                           y3="0.01123"
                           yFract="0.00133057"
                           z3="4.21583"
                           zFract="0.18973132"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00155"
                           xFract="-0.00018365"
                           y3="2.11821"
                           yFract="0.25097275"
                           z3="4.20991"
                           zFract="0.1894649"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00401"
                           xFract="0.00047512"
                           y3="6.32223"
                           yFract="0.74907938"
                           z3="8.4206"
                           zFract="0.3789649"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00476"
                           xFract="-0.00056398"
                           y3="4.21816"
                           yFract="0.49978199"
                           z3="6.36037"
                           zFract="0.28624527"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08685"
                           xFract="0.24725711"
                           y3="4.21543"
                           yFract="0.49945853"
                           z3="8.45987"
                           zFract="0.38073222"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.36674"
                           xFract="0.75435308"
                           y3="0.00584"
                           yFract="0.00069194"
                           z3="8.43738"
                           zFract="0.37972007"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10178"
                           xFract="0.24902607"
                           y3="6.31053"
                           yFract="0.74769313"
                           z3="6.32533"
                           zFract="0.28466832"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02332"
                           xFract="0.00276303"
                           y3="0.02921"
                           yFract="0.0034609"
                           z3="6.31026"
                           zFract="0.2839901"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20783"
                           xFract="0.49855806"
                           y3="2.11767"
                           yFract="0.25090877"
                           z3="4.20342"
                           zFract="0.18917282"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19324"
                           xFract="0.49682938"
                           y3="0.01296"
                           yFract="0.00153555"
                           z3="6.33951"
                           zFract="0.28530648"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09474"
                           xFract="0.24819194"
                           y3="4.19315"
                           yFract="0.49681872"
                           z3="4.24982"
                           zFract="0.19126103"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.36852"
                           xFract="0.75456398"
                           y3="4.21625"
                           yFract="0.49955569"
                           z3="8.59352"
                           zFract="0.38674707"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09519"
                           xFract="0.24824526"
                           y3="2.11091"
                           yFract="0.25010782"
                           z3="6.36562"
                           zFract="0.28648155"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34341"
                           xFract="0.75158886"
                           y3="2.12953"
                           yFract="0.25231398"
                           z3="6.37107"
                           zFract="0.28672682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33756"
                           xFract="0.75089573"
                           y3="4.20385"
                           yFract="0.49808649"
                           z3="4.17986"
                           zFract="0.18811251"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.22084"
                           xFract="0.50009953"
                           y3="2.13396"
                           yFract="0.25283886"
                           z3="8.43848"
                           zFract="0.37976958"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32173"
                           xFract="0.74902014"
                           y3="0.01713"
                           yFract="0.00202962"
                           z3="4.2281"
                           zFract="0.19028353"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00067"
                           xFract="-0.00007938"
                           y3="6.30051"
                           yFract="0.74650592"
                           z3="4.19454"
                           zFract="0.18877318"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24102"
                           xFract="0.50249052"
                           y3="4.20164"
                           yFract="0.49782464"
                           z3="6.36887"
                           zFract="0.28662781"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33379"
                           xFract="0.75044905"
                           y3="6.29472"
                           yFract="0.74581991"
                           z3="6.3590"
                           zFract="0.28618362"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08075"
                           xFract="0.24653436"
                           y3="-0.00006"
                           yFract="-0.00000711"
                           z3="8.45712"
                           zFract="0.38060846"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2160"
                           xFract="0.49952607"
                           y3="6.32874"
                           yFract="0.74985071"
                           z3="4.20217"
                           zFract="0.18911656"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21631"
                           xFract="0.4995628"
                           y3="6.30735"
                           yFract="0.74731635"
                           z3="8.47928"
                           zFract="0.38160576"/>
                     <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="0.02539"
                           xFract="0.00300829"
                           y3="2.11584"
                           yFract="0.25069194"
                           z3="6.35528"
                           zFract="0.2860162"/>
                     <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="2.10181"
                           xFract="0.24902962"
                           y3="-0.04912"
                           yFract="-0.00581991"
                           z3="6.33889"
                           zFract="0.28527858"/>
                     <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="0.06699"
                           xFract="0.0079372"
                           y3="0.03671"
                           yFract="0.00434953"
                           z3="4.22354"
                           zFract="0.19007831"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02626"
                           xFract="0.00311137"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="8.47287"
                           zFract="0.38131728"/>
                     <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="2.09201"
                           xFract="0.24786848"
                           y3="2.00399"
                           yFract="0.23743957"
                           z3="4.22422"
                           zFract="0.19010891"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05678"
                           xFract="0.24369431"
                           y3="2.22423"
                           yFract="0.26353436"
                           z3="8.51695"
                           zFract="0.38330108"/>
                     <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="4.19392"
                           xFract="0.49690995"
                           y3="2.09447"
                           yFract="0.24815995"
                           z3="6.31362"
                           zFract="0.28414131"/>
                     <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="6.34108"
                           xFract="0.7513128"
                           y3="-0.00357"
                           yFract="-0.00042299"
                           z3="6.38782"
                           zFract="0.28748065"/>
                     <atom elementType="O"
                           id="a55"
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                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a53" 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 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00311"
                           xFract="-0.00036848"
                           y3="2.14536"
                           yFract="0.25418957"
                           z3="8.44146"
                           zFract="0.37990369"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11069"
                           xFract="0.25008175"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="4.22482"
                           zFract="0.19013591"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00664"
                           xFract="-0.00078673"
                           y3="2.11149"
                           yFract="0.25017654"
                           z3="4.21656"
                           zFract="0.18976418"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00582"
                           xFract="0.00068957"
                           y3="6.31237"
                           yFract="0.74791114"
                           z3="8.42977"
                           zFract="0.37937759"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00402"
                           xFract="-0.0004763"
                           y3="4.21592"
                           yFract="0.49951659"
                           z3="6.35731"
                           zFract="0.28610756"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08183"
                           xFract="0.24666232"
                           y3="4.22071"
                           yFract="0.50008412"
                           z3="8.48049"
                           zFract="0.38166022"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.37315"
                           xFract="0.75511256"
                           y3="0.00822"
                           yFract="0.00097393"
                           z3="8.4624"
                           zFract="0.38084608"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10278"
                           xFract="0.24914455"
                           y3="6.30332"
                           yFract="0.74683886"
                           z3="6.33443"
                           zFract="0.28507786"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01874"
                           xFract="0.00222038"
                           y3="0.02529"
                           yFract="0.00299645"
                           z3="6.32178"
                           zFract="0.28450855"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20625"
                           xFract="0.49837085"
                           y3="2.11658"
                           yFract="0.25077962"
                           z3="4.22191"
                           zFract="0.19000495"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19771"
                           xFract="0.497359"
                           y3="0.01048"
                           yFract="0.00124171"
                           z3="6.35738"
                           zFract="0.28611071"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09768"
                           xFract="0.24854028"
                           y3="4.18515"
                           yFract="0.49587085"
                           z3="4.25251"
                           zFract="0.19138209"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.38063"
                           xFract="0.75599882"
                           y3="4.21693"
                           yFract="0.49963626"
                           z3="8.64219"
                           zFract="0.38893744"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09303"
                           xFract="0.24798934"
                           y3="2.12205"
                           yFract="0.25142773"
                           z3="6.38634"
                           zFract="0.28741404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34727"
                           xFract="0.75204621"
                           y3="2.14224"
                           yFract="0.25381991"
                           z3="6.38856"
                           zFract="0.28751395"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33308"
                           xFract="0.75036493"
                           y3="4.20702"
                           yFract="0.49846209"
                           z3="4.16433"
                           zFract="0.18741359"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.22083"
                           xFract="0.50009834"
                           y3="2.14076"
                           yFract="0.25364455"
                           z3="8.4597"
                           zFract="0.38072457"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31688"
                           xFract="0.7484455"
                           y3="0.01249"
                           yFract="0.00147986"
                           z3="4.23936"
                           zFract="0.19079028"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01002"
                           xFract="-0.0011872"
                           y3="6.29723"
                           yFract="0.7461173"
                           z3="4.19807"
                           zFract="0.18893204"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25721"
                           xFract="0.50440877"
                           y3="4.20555"
                           yFract="0.49828791"
                           z3="6.38711"
                           zFract="0.28744869"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33034"
                           xFract="0.75004028"
                           y3="6.28256"
                           yFract="0.74437915"
                           z3="6.37537"
                           zFract="0.28692034"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08581"
                           xFract="0.24713389"
                           y3="0.0031"
                           yFract="0.0003673"
                           z3="8.47502"
                           zFract="0.38141404"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22021"
                           xFract="0.50002488"
                           y3="6.32329"
                           yFract="0.74920498"
                           z3="4.21148"
                           zFract="0.18953555"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21596"
                           xFract="0.49952133"
                           y3="6.2983"
                           yFract="0.74624408"
                           z3="8.49392"
                           zFract="0.38226463"/>
                     <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="0.0373"
                           xFract="0.00441943"
                           y3="2.11204"
                           yFract="0.25024171"
                           z3="6.35888"
                           zFract="0.28617822"/>
                     <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="2.1095"
                           xFract="0.24994076"
                           y3="-0.05846"
                           yFract="-0.00692654"
                           z3="6.36609"
                           zFract="0.2865027"/>
                     <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="0.07802"
                           xFract="0.00924408"
                           y3="0.02976"
                           yFract="0.00352607"
                           z3="4.22219"
                           zFract="0.19001755"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02949"
                           xFract="0.00349408"
                           y3="-0.00206"
                           yFract="-0.00024408"
                           z3="8.48617"
                           zFract="0.38191584"/>
                     <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="2.09524"
                           xFract="0.24825118"
                           y3="1.95956"
                           yFract="0.23217536"
                           z3="4.22473"
                           zFract="0.19013186"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0473"
                           xFract="0.24257109"
                           y3="2.25181"
                           yFract="0.26680213"
                           z3="8.53647"
                           zFract="0.38417957"/>
                     <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="4.18254"
                           xFract="0.49556161"
                           y3="2.09183"
                           yFract="0.24784716"
                           z3="6.32924"
                           zFract="0.28484428"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75029621"
                           y3="0.00593"
                           yFract="0.00070261"
                           z3="6.42263"
                           zFract="0.28904725"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.48995261"
                           y3="0.03768"
                           yFract="0.00446445"
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                           zFract="0.19279208"/>
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                           y3="0.0206"
                           yFract="0.00244076"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74990047"
                           y3="2.05285"
                           yFract="0.24322867"
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                           zFract="0.19044869"/>
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                           xFract="0.75555806"
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                           yFract="0.25753555"
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                           xFract="0.00161611"
                           y3="6.35457"
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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="2.04469"
                           xFract="0.24226185"
                           y3="4.24416"
                           yFract="0.50286256"
                           z3="6.2980"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           x3="0.0887"
                           xFract="0.01050948"
                           y3="4.16794"
                           yFract="0.49383175"
                           z3="4.19663"
                           zFract="0.18886724"/>
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                           xFract="0.01729384"
                           y3="4.24178"
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                           xFract="0.2500"
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                           xFract="0.24845853"
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                           xFract="0.24815758"
                           y3="6.21095"
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                           xFract="0.5000"
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                           x3="4.20153"
                           xFract="0.49781161"
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                           yFract="0.5000"
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                     <bond atomRefs2="a31 a59" order="S"/>
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                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
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                     <bond atomRefs2="a32 a53" 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 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="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.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.00374"
                           xFract="-0.00044313"
                           y3="2.15021"
                           yFract="0.25476422"
                           z3="8.44717"
                           zFract="0.38016067"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11404"
                           xFract="0.25047867"
                           y3="0.00111"
                           yFract="0.00013152"
                           z3="4.22991"
                           zFract="0.19036499"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00786"
                           xFract="-0.00093128"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="4.21862"
                           zFract="0.18985689"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00682"
                           xFract="0.00080806"
                           y3="6.30872"
                           yFract="0.74747867"
                           z3="8.43115"
                           zFract="0.37943969"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.00251"
                           xFract="-0.00029739"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="6.35919"
                           zFract="0.28619217"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.07575"
                           xFract="0.24594194"
                           y3="4.22648"
                           yFract="0.50076777"
                           z3="8.48444"
                           zFract="0.38183798"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.37315"
                           xFract="0.75511256"
                           y3="0.00888"
                           yFract="0.00105213"
                           z3="8.47005"
                           zFract="0.38119037"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10323"
                           xFract="0.24919787"
                           y3="6.30299"
                           yFract="0.74679976"
                           z3="6.33828"
                           zFract="0.28525113"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0186"
                           xFract="0.00220379"
                           y3="0.0240"
                           yFract="0.0028436"
                           z3="6.32704"
                           zFract="0.28474527"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20606"
                           xFract="0.49834834"
                           y3="2.11504"
                           yFract="0.25059716"
                           z3="4.22821"
                           zFract="0.19028848"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19937"
                           xFract="0.49755569"
                           y3="0.00968"
                           yFract="0.00114692"
                           z3="6.36354"
                           zFract="0.28638794"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09818"
                           xFract="0.24859953"
                           y3="4.18406"
                           yFract="0.49574171"
                           z3="4.25134"
                           zFract="0.19132943"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.38407"
                           xFract="0.7564064"
                           y3="4.21731"
                           yFract="0.49968128"
                           z3="8.65348"
                           zFract="0.38944554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09309"
                           xFract="0.24799645"
                           y3="2.12389"
                           yFract="0.25164573"
                           z3="6.39106"
                           zFract="0.28762646"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34766"
                           xFract="0.75209242"
                           y3="2.14452"
                           yFract="0.25409005"
                           z3="6.3933"
                           zFract="0.28772727"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33182"
                           xFract="0.75021564"
                           y3="4.20767"
                           yFract="0.4985391"
                           z3="4.16137"
                           zFract="0.18728038"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.22194"
                           xFract="0.50022986"
                           y3="2.14049"
                           yFract="0.25361256"
                           z3="8.46575"
                           zFract="0.38099685"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31462"
                           xFract="0.74817773"
                           y3="0.0129"
                           yFract="0.00152844"
                           z3="4.24228"
                           zFract="0.19092169"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01142"
                           xFract="-0.00135308"
                           y3="6.2963"
                           yFract="0.74600711"
                           z3="4.19862"
                           zFract="0.1889568"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.26148"
                           xFract="0.50491469"
                           y3="4.20592"
                           yFract="0.49833175"
                           z3="6.39115"
                           zFract="0.28763051"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32938"
                           xFract="0.74992654"
                           y3="6.28028"
                           yFract="0.744109"
                           z3="6.38097"
                           zFract="0.28717237"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08866"
                           xFract="0.24747156"
                           y3="0.00301"
                           yFract="0.00035664"
                           z3="8.48001"
                           zFract="0.38163861"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22066"
                           xFract="0.5000782"
                           y3="6.32194"
                           yFract="0.74904502"
                           z3="4.21444"
                           zFract="0.18966877"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a24 a60" order="S"/>
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                     <bond atomRefs2="a26 a50" order="S"/>
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                     <bond atomRefs2="a26 a42" order="S"/>
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                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
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                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a53" 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 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="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.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00585"
                           xFract="-0.00069313"
                           y3="2.15342"
                           yFract="0.25514455"
                           z3="8.45581"
                           zFract="0.3805495"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10842"
                           xFract="0.2498128"
                           y3="0.00483"
                           yFract="0.00057227"
                           z3="4.24033"
                           zFract="0.19083393"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00534"
                           xFract="-0.0006327"
                           y3="2.10935"
                           yFract="0.24992299"
                           z3="4.2244"
                           zFract="0.19011701"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00288"
                           xFract="0.00034123"
                           y3="6.3098"
                           yFract="0.74760664"
                           z3="8.43263"
                           zFract="0.3795063"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00156"
                           xFract="0.00018483"
                           y3="4.21102"
                           yFract="0.49893602"
                           z3="6.36613"
                           zFract="0.2865045"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08405"
                           xFract="0.24692536"
                           y3="4.22271"
                           yFract="0.50032109"
                           z3="8.49182"
                           zFract="0.38217012"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.37145"
                           xFract="0.75491114"
                           y3="0.00982"
                           yFract="0.00116351"
                           z3="8.48854"
                           zFract="0.3820225"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10445"
                           xFract="0.24934242"
                           y3="6.30705"
                           yFract="0.74728081"
                           z3="6.34199"
                           zFract="0.28541809"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02106"
                           xFract="0.00249526"
                           y3="0.02528"
                           yFract="0.00299526"
                           z3="6.34344"
                           zFract="0.28548335"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20313"
                           xFract="0.49800118"
                           y3="2.10958"
                           yFract="0.24995024"
                           z3="4.23672"
                           zFract="0.19067147"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20208"
                           xFract="0.49787678"
                           y3="0.01081"
                           yFract="0.00128081"
                           z3="6.37837"
                           zFract="0.28705536"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09429"
                           xFract="0.24813863"
                           y3="4.1872"
                           yFract="0.49611374"
                           z3="4.23847"
                           zFract="0.19075023"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.38643"
                           xFract="0.75668602"
                           y3="4.21868"
                           yFract="0.4998436"
                           z3="8.67098"
                           zFract="0.39023312"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09604"
                           xFract="0.24834597"
                           y3="2.1210"
                           yFract="0.25130332"
                           z3="6.39761"
                           zFract="0.28792124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34752"
                           xFract="0.75207583"
                           y3="2.13884"
                           yFract="0.25341706"
                           z3="6.40327"
                           zFract="0.28817597"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3313"
                           xFract="0.75015403"
                           y3="4.2051"
                           yFract="0.4982346"
                           z3="4.15657"
                           zFract="0.18706436"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.22514"
                           xFract="0.500609"
                           y3="2.14363"
                           yFract="0.2539846"
                           z3="8.47902"
                           zFract="0.38159406"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.31039"
                           xFract="0.74767654"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="4.24737"
                           zFract="0.19115077"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00836"
                           xFract="-0.00099052"
                           y3="6.29612"
                           yFract="0.74598578"
                           z3="4.19938"
                           zFract="0.188991"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.26275"
                           xFract="0.50506517"
                           y3="4.19868"
                           yFract="0.49747393"
                           z3="6.40202"
                           zFract="0.28811971"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33271"
                           xFract="0.75032109"
                           y3="6.28254"
                           yFract="0.74437678"
                           z3="6.39541"
                           zFract="0.28782223"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0843"
                           xFract="0.24695498"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="8.48715"
                           zFract="0.38195995"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21691"
                           xFract="0.49963389"
                           y3="6.31734"
                           yFract="0.7485"
                           z3="4.21785"
                           zFract="0.18982223"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22015"
                           xFract="0.50001777"
                           y3="6.29375"
                           yFract="0.74570498"
                           z3="8.50973"
                           zFract="0.38297615"/>
                     <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="0.04268"
                           xFract="0.00505687"
                           y3="2.11333"
                           yFract="0.25039455"
                           z3="6.36358"
                           zFract="0.28638974"/>
                     <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="2.10449"
                           xFract="0.24934716"
                           y3="-0.05829"
                           yFract="-0.0069064"
                           z3="6.37466"
                           zFract="0.28688839"/>
                     <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="0.08135"
                           xFract="0.00963863"
                           y3="0.02538"
                           yFract="0.00300711"
                           z3="4.23524"
                           zFract="0.19060486"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03572"
                           xFract="0.00423223"
                           y3="-0.00777"
                           yFract="-0.00092062"
                           z3="8.50118"
                           zFract="0.38259136"/>
                     <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="2.09746"
                           xFract="0.24851422"
                           y3="1.92852"
                           yFract="0.22849763"
                           z3="4.23166"
                           zFract="0.19044374"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04156"
                           xFract="0.241891"
                           y3="2.26661"
                           yFract="0.26855569"
                           z3="8.5497"
                           zFract="0.38477498"/>
                     <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="4.17708"
                           xFract="0.49491469"
                           y3="2.09788"
                           yFract="0.24856398"
                           z3="6.34445"
                           zFract="0.2855288"/>
                     <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="6.33044"
                           xFract="0.75005213"
                           y3="0.01728"
                           yFract="0.00204739"
                           z3="6.4339"
                           zFract="0.28955446"/>
                     <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="4.12915"
                           xFract="0.48923578"
                           y3="0.03111"
                           yFract="0.00368602"
                           z3="4.29673"
                           zFract="0.19337219"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.18626"
                           xFract="0.49600237"
                           y3="0.02494"
                           yFract="0.00295498"
                           z3="8.53482"
                           zFract="0.38410531"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3208"
                           xFract="0.74890995"
                           y3="2.04505"
                           yFract="0.2423045"
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                  <formula concise="Cu8Mg12Ni8O40Zn12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="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>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00723"
                           xFract="-0.00085664"
                           y3="2.15591"
                           yFract="0.25543957"
                           z3="8.46192"
                           zFract="0.38082448"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10675"
                           xFract="0.24961493"
                           y3="-0.00509"
                           yFract="-0.00060308"
                           z3="4.24128"
                           zFract="0.19087669"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00365"
                           xFract="-0.00043246"
                           y3="2.10656"
                           yFract="0.24959242"
                           z3="4.23163"
                           zFract="0.19044239"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00188"
                           xFract="0.00022275"
                           y3="6.31212"
                           yFract="0.74788152"
                           z3="8.44022"
                           zFract="0.37984788"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00171"
                           xFract="0.00020261"
                           y3="4.20824"
                           yFract="0.49860664"
                           z3="6.36774"
                           zFract="0.28657696"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0711"
                           xFract="0.245391"
                           y3="4.22049"
                           yFract="0.50005806"
                           z3="8.49784"
                           zFract="0.38244104"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.37048"
                           xFract="0.75479621"
                           y3="0.01177"
                           yFract="0.00139455"
                           z3="8.49939"
                           zFract="0.3825108"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10733"
                           xFract="0.24968365"
                           y3="6.30576"
                           yFract="0.74712796"
                           z3="6.34401"
                           zFract="0.285509"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01904"
                           xFract="0.00225592"
                           y3="0.0282"
                           yFract="0.00334123"
                           z3="6.35469"
                           zFract="0.28598965"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.20023"
                           xFract="0.49765758"
                           y3="2.10649"
                           yFract="0.24958412"
                           z3="4.23702"
                           zFract="0.19068497"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20125"
                           xFract="0.49777844"
                           y3="0.01148"
                           yFract="0.00136019"
                           z3="6.38903"
                           zFract="0.2875351"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09458"
                           xFract="0.24817299"
                           y3="4.19105"
                           yFract="0.49656991"
                           z3="4.22628"
                           zFract="0.19020162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.38686"
                           xFract="0.75673697"
                           y3="4.22013"
                           yFract="0.5000154"
                           z3="8.68113"
                           zFract="0.39068992"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.0961"
                           xFract="0.24835308"
                           y3="2.12101"
                           yFract="0.2513045"
                           z3="6.40308"
                           zFract="0.28816742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34905"
                           xFract="0.75225711"
                           y3="2.13552"
                           yFract="0.2530237"
                           z3="6.40919"
                           zFract="0.28844239"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33208"
                           xFract="0.75024645"
                           y3="4.20125"
                           yFract="0.49777844"
                           z3="4.16263"
                           zFract="0.18733708"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.22806"
                           xFract="0.50095498"
                           y3="2.14763"
                           yFract="0.25445853"
                           z3="8.49275"
                           zFract="0.38221197"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.30814"
                           xFract="0.74740995"
                           y3="0.01156"
                           yFract="0.00136967"
                           z3="4.24946"
                           zFract="0.19124482"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00882"
                           xFract="-0.00104502"
                           y3="6.2973"
                           yFract="0.74612559"
                           z3="4.20391"
                           zFract="0.18919487"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2587"
                           xFract="0.50458531"
                           y3="4.19629"
                           yFract="0.49719076"
                           z3="6.40718"
                           zFract="0.28835194"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="6.28357"
                           yFract="0.74449882"
                           z3="6.39977"
                           zFract="0.28801845"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08129"
                           xFract="0.24659834"
                           y3="0.00629"
                           yFract="0.00074526"
                           z3="8.49455"
                           zFract="0.38229298"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2154"
                           xFract="0.49945498"
                           y3="6.31328"
                           yFract="0.74801896"
                           z3="4.22239"
                           zFract="0.19002655"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22133"
                           xFract="0.50015758"
                           y3="6.28911"
                           yFract="0.74515521"
                           z3="8.51914"
                           zFract="0.38339964"/>
                     <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="0.04418"
                           xFract="0.0052346"
                           y3="2.11373"
                           yFract="0.25044194"
                           z3="6.37132"
                           zFract="0.28673807"/>
                     <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="2.10421"
                           xFract="0.24931398"
                           y3="-0.05584"
                           yFract="-0.00661611"
                           z3="6.38237"
                           zFract="0.28723537"/>
                     <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="0.07889"
                           xFract="0.00934716"
                           y3="0.02598"
                           yFract="0.0030782"
                           z3="4.24922"
                           zFract="0.19123402"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03819"
                           xFract="0.00452488"
                           y3="-0.00927"
                           yFract="-0.00109834"
                           z3="8.51418"
                           zFract="0.38317642"/>
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                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a49"
                           x3="2.09599"
                           xFract="0.24834005"
                           y3="1.93127"
                           yFract="0.22882346"
                           z3="4.23893"
                           zFract="0.19077093"/>
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                           xFract="0.24154858"
                           y3="2.26981"
                           yFract="0.26893483"
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                           zFract="0.38500945"/>
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                           zFract="0.09495005"/>
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
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                     <bond atomRefs2="a38 a79" order="S"/>
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                  <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.15">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="-0.00899"
                           xFract="-0.00106517"
                           y3="2.15598"
                           yFract="0.25544787"
                           z3="8.46804"
                           zFract="0.38109991"/>
                     <atom elementType="Ni"
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                           x3="2.10795"
                           xFract="0.24975711"
                           y3="0.00372"
                           yFract="0.00044076"
                           z3="4.24318"
                           zFract="0.1909622"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00359"
                           xFract="-0.00042536"
                           y3="2.10563"
                           yFract="0.24948223"
                           z3="4.23574"
                           zFract="0.19062736"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00262"
                           xFract="0.00031043"
                           y3="6.31358"
                           yFract="0.7480545"
                           z3="8.44761"
                           zFract="0.38018047"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00133"
                           xFract="0.00015758"
                           y3="4.2083"
                           yFract="0.49861374"
                           z3="6.3667"
                           zFract="0.28653015"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.07524"
                           xFract="0.24588152"
                           y3="4.22336"
                           yFract="0.5003981"
                           z3="8.50395"
                           zFract="0.38271602"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.36923"
                           xFract="0.7546481"
                           y3="0.01318"
                           yFract="0.00156161"
                           z3="8.50686"
                           zFract="0.38284698"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10808"
                           xFract="0.24977251"
                           y3="6.30399"
                           yFract="0.74691825"
                           z3="6.34829"
                           zFract="0.28570162"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01789"
                           xFract="0.00211967"
                           y3="0.02833"
                           yFract="0.00335664"
                           z3="6.36175"
                           zFract="0.28630738"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19853"
                           xFract="0.49745616"
                           y3="2.1042"
                           yFract="0.2493128"
                           z3="4.23804"
                           zFract="0.19073087"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19949"
                           xFract="0.49756991"
                           y3="0.01292"
                           yFract="0.00153081"
                           z3="6.39792"
                           zFract="0.28793519"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09342"
                           xFract="0.24803555"
                           y3="4.19168"
                           yFract="0.49664455"
                           z3="4.21853"
                           zFract="0.18985284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.38561"
                           xFract="0.75658886"
                           y3="4.22244"
                           yFract="0.5002891"
                           z3="8.68623"
                           zFract="0.39091944"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09671"
                           xFract="0.24842536"
                           y3="2.12247"
                           yFract="0.25147749"
                           z3="6.40808"
                           zFract="0.28839244"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34879"
                           xFract="0.7522263"
                           y3="2.13519"
                           yFract="0.2529846"
                           z3="6.41321"
                           zFract="0.28862331"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33262"
                           xFract="0.75031043"
                           y3="4.1984"
                           yFract="0.49744076"
                           z3="4.17082"
                           zFract="0.18770567"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.22973"
                           xFract="0.50115284"
                           y3="2.14977"
                           yFract="0.25471209"
                           z3="8.5042"
                           zFract="0.38272727"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.30667"
                           xFract="0.74723578"
                           y3="0.01022"
                           yFract="0.0012109"
                           z3="4.25093"
                           zFract="0.19131098"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01124"
                           xFract="-0.00133175"
                           y3="6.2978"
                           yFract="0.74618483"
                           z3="4.20886"
                           zFract="0.18941764"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25367"
                           xFract="0.50398934"
                           y3="4.19561"
                           yFract="0.49711019"
                           z3="6.41165"
                           zFract="0.28855311"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33502"
                           xFract="0.75059479"
                           y3="6.28263"
                           yFract="0.74438744"
                           z3="6.4022"
                           zFract="0.28812781"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0832"
                           xFract="0.24682464"
                           y3="0.00576"
                           yFract="0.00068246"
                           z3="8.50212"
                           zFract="0.38263366"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21703"
                           xFract="0.4996481"
                           y3="6.31163"
                           yFract="0.74782346"
                           z3="4.22673"
                           zFract="0.19022187"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21973"
                           xFract="0.49996801"
                           y3="6.28647"
                           yFract="0.74484242"
                           z3="8.52661"
                           zFract="0.38373582"/>
                     <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="0.04431"
                           xFract="0.00525"
                           y3="2.11344"
                           yFract="0.25040758"
                           z3="6.37738"
                           zFract="0.2870108"/>
                     <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="2.10462"
                           xFract="0.24936256"
                           y3="-0.05584"
                           yFract="-0.00661611"
                           z3="6.38872"
                           zFract="0.28752115"/>
                     <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="0.0756"
                           xFract="0.00895735"
                           y3="0.02467"
                           yFract="0.00292299"
                           z3="4.2547"
                           zFract="0.19148065"/>
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                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.01069"
                           xFract="-0.00126659"
                           y3="2.15522"
                           yFract="0.25535782"
                           z3="8.47503"
                           zFract="0.38141449"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1079"
                           xFract="0.24975118"
                           y3="0.00105"
                           yFract="0.00012441"
                           z3="4.24719"
                           zFract="0.19114266"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0060"
                           xFract="-0.0007109"
                           y3="2.10597"
                           yFract="0.24952251"
                           z3="4.23784"
                           zFract="0.19072187"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="0.00254"
                           xFract="0.00030095"
                           y3="6.31359"
                           yFract="0.74805569"
                           z3="8.45426"
                           zFract="0.38047975"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00283"
                           xFract="0.00033531"
                           y3="4.20999"
                           yFract="0.49881398"
                           z3="6.36784"
                           zFract="0.28658146"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.07631"
                           xFract="0.24600829"
                           y3="4.22273"
                           yFract="0.50032346"
                           z3="8.51024"
                           zFract="0.3829991"/>
                     <atom elementType="Mg"
                           id="a9"
                           x3="6.36795"
                           xFract="0.75449645"
                           y3="0.01359"
                           yFract="0.00161019"
                           z3="8.51527"
                           zFract="0.38322547"/>
                     <atom elementType="Mg"
                           id="a10"
                           x3="2.10648"
                           xFract="0.24958294"
                           y3="6.30339"
                           yFract="0.74684716"
                           z3="6.35083"
                           zFract="0.28581593"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01838"
                           xFract="0.00217773"
                           y3="0.02612"
                           yFract="0.00309479"
                           z3="6.36778"
                           zFract="0.28657876"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.19977"
                           xFract="0.49760308"
                           y3="2.10284"
                           yFract="0.24915166"
                           z3="4.24149"
                           zFract="0.19088614"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19864"
                           xFract="0.49746919"
                           y3="0.01393"
                           yFract="0.00165047"
                           z3="6.40666"
                           zFract="0.28832853"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.09165"
                           xFract="0.24782583"
                           y3="4.19189"
                           yFract="0.49666943"
                           z3="4.21337"
                           zFract="0.18962061"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3846"
                           xFract="0.75646919"
                           y3="4.22547"
                           yFract="0.5006481"
                           z3="8.68938"
                           zFract="0.39106121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09713"
                           xFract="0.24847512"
                           y3="2.1248"
                           yFract="0.25175355"
                           z3="6.41512"
                           zFract="0.28870927"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34718"
                           xFract="0.75203555"
                           y3="2.13483"
                           yFract="0.25294194"
                           z3="6.41809"
                           zFract="0.28884293"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33189"
                           xFract="0.75022393"
                           y3="4.1958"
                           yFract="0.4971327"
                           z3="4.17886"
                           zFract="0.18806751"/>
                     <atom elementType="Zn"
                           id="a29"
                           x3="4.23088"
                           xFract="0.5012891"
                           y3="2.1494"
                           yFract="0.25466825"
                           z3="8.51473"
                           zFract="0.38320117"/>
                     <atom elementType="Zn"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.30583"
                           xFract="0.74713626"
                           y3="0.01183"
                           yFract="0.00140166"
                           z3="4.25343"
                           zFract="0.19142349"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01136"
                           xFract="-0.00134597"
                           y3="6.29943"
                           yFract="0.74637796"
                           z3="4.2130"
                           zFract="0.18960396"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24778"
                           xFract="0.50329147"
                           y3="4.19499"
                           yFract="0.49703673"
                           z3="6.41586"
                           zFract="0.28874257"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33421"
                           xFract="0.75049882"
                           y3="6.28172"
                           yFract="0.74427962"
                           z3="6.40723"
                           zFract="0.28835419"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08513"
                           xFract="0.24705332"
                           y3="0.00525"
                           yFract="0.00062204"
                           z3="8.51037"
                           zFract="0.38300495"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21786"
                           xFract="0.49974645"
                           y3="6.31254"
                           yFract="0.74793128"
                           z3="4.23072"
                           zFract="0.19040144"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21916"
                           xFract="0.49990047"
                           y3="6.28675"
                           yFract="0.74487559"
                           z3="8.53381"
                           zFract="0.38405986"/>
                     <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="0.04305"
                           xFract="0.00510071"
                           y3="2.11317"
                           yFract="0.25037559"
                           z3="6.38168"
                           zFract="0.28720432"/>
                     <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="2.10444"
                           xFract="0.24934123"
                           y3="-0.05655"
                           yFract="-0.00670024"
                           z3="6.3952"
                           zFract="0.28781278"/>
                     <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="0.07359"
                           xFract="0.00871919"
                           y3="0.02396"
                           yFract="0.00283886"
                           z3="4.25472"
                           zFract="0.19148155"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03566"
                           xFract="0.00422512"
                           y3="-0.00795"
                           yFract="-0.00094194"
                           z3="8.53355"
                           zFract="0.38404815"/>
                     <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="2.09385"
                           xFract="0.24808649"
                           y3="1.93775"
                           yFract="0.22959123"
                           z3="4.2412"
                           zFract="0.19087309"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03147"
                           xFract="0.2406955"
                           y3="2.27509"
                           yFract="0.26956043"
                           z3="8.55707"
                           zFract="0.38510666"/>
                     <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="4.17921"
                           xFract="0.49516706"
                           y3="2.09471"
                           yFract="0.24818839"
                           z3="6.37016"
                           zFract="0.28668587"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75063152"
                           y3="0.01807"
                           yFract="0.002141"
                           z3="6.4632"
                           zFract="0.29087309"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48948697"
                           y3="0.02818"
                           yFract="0.00333886"
                           z3="4.32129"
                           zFract="0.1944775"/>
                     <atom elementType="O"
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                           xFract="0.4951481"
                           y3="0.03569"
                           yFract="0.00422867"
                           z3="8.57622"
                           zFract="0.3859685"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.32288"
                           xFract="0.7491564"
                           y3="2.04529"
                           yFract="0.24233294"
                           z3="4.24643"
                           zFract="0.19110846"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.38365"
                           xFract="0.75635664"
                           y3="2.17798"
                           yFract="0.2580545"
                           z3="8.60349"
                           zFract="0.38719577"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.00848"
                           xFract="0.00100474"
                           y3="6.3450"
                           yFract="0.75177725"
                           z3="6.39023"
                           zFract="0.28758911"/>
                     <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="2.05105"
                           xFract="0.2430154"
                           y3="4.24454"
                           yFract="0.50290758"
                           z3="6.21434"
                           zFract="0.27967327"/>
                     <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="0.07836"
                           xFract="0.00928436"
                           y3="4.16331"
                           yFract="0.49328318"
                           z3="4.19102"
                           zFract="0.18861476"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.15173"
                           xFract="0.01797749"
                           y3="4.24802"
                           yFract="0.50331991"
                           z3="8.38785"
                           zFract="0.377491"/>
                     <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="2.09682"
                           xFract="0.24843839"
                           y3="6.48129"
                           yFract="0.76792536"
                           z3="4.23792"
                           zFract="0.19072547"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.09617"
                           xFract="0.24836137"
                           y3="6.19942"
                           yFract="0.73452844"
                           z3="8.4678"
                           zFract="0.38108911"/>
                     <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="4.21135"
                           xFract="0.49897512"
                           y3="6.34063"
                           yFract="0.75125948"
                           z3="6.38479"
                           zFract="0.28734428"/>
                     <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="6.39325"
                           xFract="0.75749408"
                           y3="4.18632"
                           yFract="0.49600948"
                           z3="6.18643"
                           zFract="0.27841719"/>
                     <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="4.11827"
                           xFract="0.48794668"
                           y3="4.18069"
                           yFract="0.49534242"
                           z3="4.23771"
                           zFract="0.19071602"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.02844"
                           xFract="0.47730332"
                           y3="4.20082"
                           yFract="0.49772749"
                           z3="8.54394"
                           zFract="0.38451575"/>
                     <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="6.33203"
                           xFract="0.75024052"
                           y3="6.39305"
                           yFract="0.75747038"
                           z3="4.22218"
                           zFract="0.1900171"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.32999"
                           xFract="0.74999882"
                           y3="6.28766"
                           yFract="0.74498341"
                           z3="8.59115"
                           zFract="0.38664041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a42" order="S"/>
                     <bond atomRefs2="a1 a50" order="S"/>
                     <bond atomRefs2="a1 a67" order="S"/>
                     <bond atomRefs2="a2 a46" order="S"/>
                     <bond atomRefs2="a2 a44" order="S"/>
                     <bond atomRefs2="a2 a49" order="S"/>
                     <bond atomRefs2="a2 a43" order="S"/>
                     <bond atomRefs2="a2 a56" order="S"/>
                     <bond atomRefs2="a3 a66" order="S"/>
                     <bond atomRefs2="a3 a49" order="S"/>
                     <bond atomRefs2="a3 a41" order="S"/>
                     <bond atomRefs2="a3 a46" order="S"/>
                     <bond atomRefs2="a3 a42" order="S"/>
                     <bond atomRefs2="a4 a62" order="S"/>
                     <bond atomRefs2="a4 a67" order="S"/>
                     <bond atomRefs2="a4 a70" order="S"/>
                     <bond atomRefs2="a5 a78" order="S"/>
                     <bond atomRefs2="a5 a73" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a5 a58" order="S"/>
                     <bond atomRefs2="a6 a66" order="S"/>
                     <bond atomRefs2="a6 a61" order="S"/>
                     <bond atomRefs2="a6 a63" order="S"/>
                     <bond atomRefs2="a6 a65" order="S"/>
                     <bond atomRefs2="a6 a41" order="S"/>
                     <bond atomRefs2="a7 a64" order="S"/>
                     <bond atomRefs2="a7 a67" order="S"/>
                     <bond atomRefs2="a7 a62" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a8 a77" order="S"/>
                     <bond atomRefs2="a8 a70" order="S"/>
                     <bond atomRefs2="a8 a67" order="S"/>
                     <bond atomRefs2="a8 a50" order="S"/>
                     <bond atomRefs2="a9 a60" order="S"/>
                     <bond atomRefs2="a9 a54" order="S"/>
                     <bond atomRefs2="a9 a57" order="S"/>
                     <bond atomRefs2="a9 a18" order="S"/>
                     <bond atomRefs2="a10 a64" order="S"/>
                     <bond atomRefs2="a10 a69" order="S"/>
                     <bond atomRefs2="a10 a70" order="S"/>
                     <bond atomRefs2="a10 a62" order="S"/>
                     <bond atomRefs2="a10 a72" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a43" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a45" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a55" order="S"/>
                     <bond atomRefs2="a12 a71" order="S"/>
                     <bond atomRefs2="a12 a75" order="S"/>
                     <bond atomRefs2="a12 a78" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a68" order="S"/>
                     <bond atomRefs2="a12 a19" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a46" order="S"/>
                     <bond atomRefs2="a14 a46" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a44" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a16 a79" order="S"/>
                     <bond atomRefs2="a16 a78" order="S"/>
                     <bond atomRefs2="a16 a73" order="S"/>
                     <bond atomRefs2="a16 a71" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a56" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a18 a57" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a68" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
                     <bond atomRefs2="a19 a69" order="S"/>
                     <bond atomRefs2="a19 a71" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a55" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a50" order="S"/>
                     <bond atomRefs2="a26 a42" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a29 a60" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a34 a77" order="S"/>
                     <bond atomRefs2="a34 a74" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a35 a79" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a74" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a36 a55" order="S"/>
                     <bond atomRefs2="a36 a75" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                  </bondArray>
                  <formula concise="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">0.011 0.002 0.002 0.010 0.006 0.001 -0.000 0.007 -0.001 -0.000 0.001 0.001 0.001 0.001 0.002 -0.000 0.002 -0.001 -0.000 0.002 -0.001 0.004 0.001 0.001 -0.004 -0.002 -0.004 0.005 0.005 -0.001 -0.001 0.004 0.005 0.004 -0.000 -0.000 0.003 0.001 0.007 0.008 0.009 0.018 0.003 0.007 0.003 0.008 0.008 0.001 0.008 0.008 -0.002 0.002 -0.002 0.003 -0.002 0.001 0.001 0.004 0.007 0.006 0.004 0.010 0.001 0.007 0.011 0.012 0.016 0.004 0.002 0.006 -0.002 0.001 0.003 0.005 0.002 -0.001 0.002 0.007 0.001 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.014 -0.001 0.003 0.017 0.006 -0.001 0.003 0.002 -0.001 0.001 0.002 0.003 0.001 0.002 0.004 -0.000 0.003 -0.001 -0.000 0.003 0.003 0.003 0.000 -0.001 -0.003 -0.003 -0.001 0.003 0.006 0.001 0.000 0.003 0.008 0.004 0.003 0.001 0.004 0.002 0.005 0.007 0.119 0.291 0.032 0.102 0.062 0.087 0.093 0.016 0.089 0.158 -0.084 0.090 -0.029 0.055 -0.037 -0.008 0.015 0.053 0.094 0.116 0.059 0.162 -0.021 0.159 0.171 0.086 0.185 0.068 -0.001 0.064 -0.083 0.014 0.048 0.030 -0.024 -0.082 0.006 0.111 0.009 0.041</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.486 0.914 1.537 1.486 1.408 1.292 1.417 0.537 -0.000 0.001 0.001 0.001 0.000 0.000 0.001 -0.000 0.001 -0.001 -0.000 0.001 -0.068 -0.477 -0.525 -0.101 0.522 0.552 0.539 -0.254 0.005 0.005 0.006 0.000 0.014 -0.001 0.010 0.002 0.004 0.002 0.004 0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.512 0.914 1.542 1.513 1.420 1.292 1.419 0.546 -0.002 0.001 0.003 0.005 0.002 0.003 0.007 -0.000 0.005 -0.002 -0.000 0.005 -0.066 -0.469 -0.524 -0.102 0.515 0.548 0.534 -0.246 0.016 0.005 0.005 0.008 0.027 0.007 0.013 0.002 0.011 0.004 0.017 0.021 0.128 0.309 0.035 0.109 0.065 0.094 0.101 0.017 0.097 0.166 -0.085 0.092 -0.031 0.058 -0.038 -0.007 0.016 0.057 0.101 0.122 0.064 0.172 -0.019 0.166 0.182 0.098 0.201 0.072 0.001 0.070 -0.085 0.014 0.052 0.035 -0.022 -0.083 0.008 0.118 0.010 0.044</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.269</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.421</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.326</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">13.016</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.40738791</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.39829491</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-421.40284141</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5263</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3894799E-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="-0.01069"
                        xFract="-0.00126659"
                        y3="2.15522"
                        yFract="0.25535782"
                        z3="8.47503"
                        zFract="0.38141449"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1079"
                        xFract="0.24975118"
                        y3="0.00105"
                        yFract="0.00012441"
                        z3="4.24719"
                        zFract="0.19114266"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.0060"
                        xFract="-0.0007109"
                        y3="2.10597"
                        yFract="0.24952251"
                        z3="4.23784"
                        zFract="0.19072187"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="0.00254"
                        xFract="0.00030095"
                        y3="6.31359"
                        yFract="0.74805569"
                        z3="8.45426"
                        zFract="0.38047975"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.00283"
                        xFract="0.00033531"
                        y3="4.20999"
                        yFract="0.49881398"
                        z3="6.36784"
                        zFract="0.28658146"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.07631"
                        xFract="0.24600829"
                        y3="4.22273"
                        yFract="0.50032346"
                        z3="8.51024"
                        zFract="0.3829991"/>
                  <atom elementType="Mg"
                        id="a9"
                        x3="6.36795"
                        xFract="0.75449645"
                        y3="0.01359"
                        yFract="0.00161019"
                        z3="8.51527"
                        zFract="0.38322547"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="2.10648"
                        xFract="0.24958294"
                        y3="6.30339"
                        yFract="0.74684716"
                        z3="6.35083"
                        zFract="0.28581593"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.01838"
                        xFract="0.00217773"
                        y3="0.02612"
                        yFract="0.00309479"
                        z3="6.36778"
                        zFract="0.28657876"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.19977"
                        xFract="0.49760308"
                        y3="2.10284"
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                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a66" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a34 a77" order="S"/>
                  <bond atomRefs2="a34 a74" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a35 a79" order="S"/>
                  <bond atomRefs2="a35 a80" order="S"/>
                  <bond atomRefs2="a35 a74" order="S"/>
                  <bond atomRefs2="a35 a72" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a36 a55" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a79" order="S"/>
                  <bond atomRefs2="a38 a72" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
                  <bond atomRefs2="a38 a71" order="S"/>
                  <bond atomRefs2="a38 a69" order="S"/>
                  <bond atomRefs2="a39 a68" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a40 a77" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a40 a70" order="S"/>
               </bondArray>
               <formula concise="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>
