<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-12-24T09:01:04.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.09495"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
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                        zFract="0.28485998"/>
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                        zFract="0.0000"/>
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                        xFract="0.7500"
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                        zFract="0.28485998"/>
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                        xFract="0.2500"
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                        zFract="0.28485998"/>
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                        yFract="0.2500"
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                        zFract="0.18991"/>
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        id="a22"
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                        y3="6.3300"
                        yFract="0.7500"
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                        id="a24"
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                        y3="6.3300"
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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
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                        id="a27"
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a29"
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.18991"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a34 a44" order="S"/>
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                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a38 a79" order="S"/>
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                  <bond atomRefs2="a38 a72" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
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                  <bond atomRefs2="a40 a75" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:ismear">
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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">
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.18990999"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a79" order="S"/>
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                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21951"
                           xFract="0.49994194"
                           y3="-0.00005"
                           yFract="-0.00000592"
                           z3="6.32242"
                           zFract="0.28453735"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32476"
                           xFract="0.74937915"
                           y3="2.11925"
                           yFract="0.25109597"
                           z3="6.32765"
                           zFract="0.28477273"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33513"
                           xFract="0.75060782"
                           y3="4.22101"
                           yFract="0.50011967"
                           z3="8.43483"
                           zFract="0.37960531"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1112"
                           xFract="0.25014218"
                           y3="6.32616"
                           yFract="0.74954502"
                           z3="6.33423"
                           zFract="0.28506886"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00526"
                           xFract="-0.00062322"
                           y3="2.11646"
                           yFract="0.2507654"
                           z3="8.42817"
                           zFract="0.37930558"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01093"
                           xFract="-0.00129502"
                           y3="4.23016"
                           yFract="0.50120379"
                           z3="6.34157"
                           zFract="0.28539919"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1214"
                           xFract="0.25135071"
                           y3="4.22107"
                           yFract="0.50012678"
                           z3="4.21874"
                           zFract="0.18986229"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10102"
                           xFract="0.24893602"
                           y3="4.2255"
                           yFract="0.50065166"
                           z3="8.42273"
                           zFract="0.37906076"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30993"
                           xFract="0.74762204"
                           y3="0.00092"
                           yFract="0.000109"
                           z3="4.21449"
                           zFract="0.18967102"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00107"
                           xFract="-0.00012678"
                           y3="2.11468"
                           yFract="0.2505545"
                           z3="4.2110"
                           zFract="0.18951395"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00098"
                           xFract="-0.00011611"
                           y3="6.32409"
                           yFract="0.74929976"
                           z3="8.4675"
                           zFract="0.38107561"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2251"
                           xFract="0.50060427"
                           y3="4.21956"
                           yFract="0.49994787"
                           z3="6.3281"
                           zFract="0.28479298"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33031"
                           xFract="0.75003673"
                           y3="4.21671"
                           yFract="0.49961019"
                           z3="4.22203"
                           zFract="0.19001035"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00044"
                           xFract="-0.00005213"
                           y3="6.32471"
                           yFract="0.74937322"
                           z3="4.22502"
                           zFract="0.19014491"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21992"
                           xFract="0.49999052"
                           y3="2.11206"
                           yFract="0.25024408"
                           z3="4.21409"
                           zFract="0.18965302"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21871"
                           xFract="0.49984716"
                           y3="6.32901"
                           yFract="0.7498827"
                           z3="4.2172"
                           zFract="0.18979298"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22394"
                           xFract="0.50046682"
                           y3="6.32434"
                           yFract="0.74932938"
                           z3="8.43948"
                           zFract="0.37981458"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.33742"
                           xFract="0.75087915"
                           y3="-0.00188"
                           yFract="-0.00022275"
                           z3="8.44171"
                           zFract="0.37991494"/>
                     <atom elementType="Zn"
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                           x3="2.10255"
                           xFract="0.2491173"
                           y3="-0.00601"
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                     <bond atomRefs2="a32 a68" order="S"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
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                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21927"
                           xFract="0.49991351"
                           y3="-0.00008"
                           yFract="-0.00000948"
                           z3="6.31902"
                           zFract="0.28438434"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32227"
                           xFract="0.74908412"
                           y3="2.12364"
                           yFract="0.25161611"
                           z3="6.32673"
                           zFract="0.28473132"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33756"
                           xFract="0.75089573"
                           y3="4.2215"
                           yFract="0.50017773"
                           z3="8.43256"
                           zFract="0.37950315"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11176"
                           xFract="0.25020853"
                           y3="6.32433"
                           yFract="0.7493282"
                           z3="6.33643"
                           zFract="0.28516787"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00777"
                           xFract="-0.00092062"
                           y3="2.11954"
                           yFract="0.25113033"
                           z3="8.42273"
                           zFract="0.37906076"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.01613"
                           xFract="-0.00191114"
                           y3="4.23499"
                           yFract="0.50177607"
                           z3="6.34727"
                           zFract="0.28565572"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12682"
                           xFract="0.25199289"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="4.21823"
                           zFract="0.18983933"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09674"
                           xFract="0.24842891"
                           y3="4.22811"
                           yFract="0.5009609"
                           z3="8.41471"
                           zFract="0.37869982"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30038"
                           xFract="0.74649052"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="4.21197"
                           zFract="0.18955761"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00159"
                           xFract="-0.00018839"
                           y3="2.1169"
                           yFract="0.25081754"
                           z3="4.20682"
                           zFract="0.18932583"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00145"
                           xFract="-0.0001718"
                           y3="6.32128"
                           yFract="0.74896682"
                           z3="8.48077"
                           zFract="0.38167282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22752"
                           xFract="0.500891"
                           y3="4.21935"
                           yFract="0.49992299"
                           z3="6.32739"
                           zFract="0.28476103"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33046"
                           xFract="0.7500545"
                           y3="4.21514"
                           yFract="0.49942417"
                           z3="4.22309"
                           zFract="0.19005806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00065"
                           xFract="-0.00007701"
                           y3="6.3222"
                           yFract="0.74907583"
                           z3="4.2275"
                           zFract="0.19025653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21988"
                           xFract="0.49998578"
                           y3="2.11304"
                           yFract="0.25036019"
                           z3="4.21138"
                           zFract="0.18953105"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2181"
                           xFract="0.49977488"
                           y3="6.32853"
                           yFract="0.74982583"
                           z3="4.21597"
                           zFract="0.18973762"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22581"
                           xFract="0.50068839"
                           y3="6.32165"
                           yFract="0.74901066"
                           z3="8.43942"
                           zFract="0.37981188"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34095"
                           xFract="0.75129739"
                           y3="-0.00278"
                           yFract="-0.00032938"
                           z3="8.44272"
                           zFract="0.3799604"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09901"
                           xFract="0.24869787"
                           y3="-0.00887"
                           yFract="-0.00105095"
                           z3="8.44326"
                           zFract="0.3799847"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23192"
                           xFract="0.50141232"
                           y3="2.11855"
                           yFract="0.25101303"
                           z3="8.43614"
                           zFract="0.37966427"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1244"
                           xFract="0.25170616"
                           y3="2.1096"
                           yFract="0.24995261"
                           z3="6.3273"
                           zFract="0.28475698"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00211"
                           xFract="0.00025"
                           y3="-0.01091"
                           yFract="-0.00129265"
                           z3="6.33692"
                           zFract="0.28518992"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32626"
                           xFract="0.74955687"
                           y3="6.31943"
                           yFract="0.74874763"
                           z3="6.33979"
                           zFract="0.28531908"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12041"
                           xFract="0.25123341"
                           y3="0.0016"
                           yFract="0.00018957"
                           z3="4.22033"
                           zFract="0.18993384"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02789"
                           xFract="-0.0033045"
                           y3="2.13478"
                           yFract="0.25293602"
                           z3="6.33504"
                           zFract="0.28510531"/>
                     <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="2.1369"
                           xFract="0.2531872"
                           y3="-0.01876"
                           yFract="-0.00222275"
                           z3="6.32557"
                           zFract="0.28467912"/>
                     <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="-0.02953"
                           xFract="-0.00349882"
                           y3="0.02232"
                           yFract="0.00264455"
                           z3="4.19264"
                           zFract="0.18868767"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00217"
                           xFract="-0.00025711"
                           y3="0.02164"
                           yFract="0.00256398"
                           z3="8.46641"
                           zFract="0.38102655"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.06253"
                           xFract="0.24437559"
                           y3="2.13304"
                           yFract="0.25272986"
                           z3="4.23729"
                           zFract="0.19069712"/>
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                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22855"
                           xFract="0.50101303"
                           y3="-0.00173"
                           yFract="-0.00020498"
                           z3="6.33133"
                           zFract="0.28493834"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3305"
                           xFract="0.75005924"
                           y3="2.12385"
                           yFract="0.251641"
                           z3="6.32228"
                           zFract="0.28453105"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.34433"
                           xFract="0.75169787"
                           y3="4.2193"
                           yFract="0.49991706"
                           z3="8.43764"
                           zFract="0.37973177"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.11361"
                           xFract="0.25042773"
                           y3="6.31662"
                           yFract="0.74841469"
                           z3="6.34728"
                           zFract="0.28565617"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00789"
                           xFract="-0.00093483"
                           y3="2.12841"
                           yFract="0.25218128"
                           z3="8.41258"
                           zFract="0.37860396"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.02643"
                           xFract="-0.00313152"
                           y3="4.24092"
                           yFract="0.50247867"
                           z3="6.34662"
                           zFract="0.28562646"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.12431"
                           xFract="0.2516955"
                           y3="4.22359"
                           yFract="0.50042536"
                           z3="4.22622"
                           zFract="0.19019892"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09219"
                           xFract="0.24788981"
                           y3="4.23149"
                           yFract="0.50136137"
                           z3="8.39319"
                           zFract="0.37773132"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30036"
                           xFract="0.74648815"
                           y3="0.00274"
                           yFract="0.00032464"
                           z3="4.20413"
                           zFract="0.18920477"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00946"
                           xFract="-0.00112085"
                           y3="2.12633"
                           yFract="0.25193483"
                           z3="4.20503"
                           zFract="0.18924527"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00092"
                           xFract="-0.000109"
                           y3="6.31175"
                           yFract="0.74783768"
                           z3="8.52504"
                           zFract="0.38366517"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23199"
                           xFract="0.50142062"
                           y3="4.22119"
                           yFract="0.500141"
                           z3="6.32613"
                           zFract="0.28470432"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33315"
                           xFract="0.75037322"
                           y3="4.20633"
                           yFract="0.49838033"
                           z3="4.22932"
                           zFract="0.19033843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0037"
                           xFract="-0.00043839"
                           y3="6.31679"
                           yFract="0.74843483"
                           z3="4.21081"
                           zFract="0.1895054"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22521"
                           xFract="0.5006173"
                           y3="2.12392"
                           yFract="0.25164929"
                           z3="4.20838"
                           zFract="0.18939604"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21897"
                           xFract="0.49987796"
                           y3="6.31855"
                           yFract="0.74864336"
                           z3="4.21584"
                           zFract="0.18973177"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22759"
                           xFract="0.50089929"
                           y3="6.31289"
                           yFract="0.74797275"
                           z3="8.44621"
                           zFract="0.38011746"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.34735"
                           xFract="0.75205569"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="8.44021"
                           zFract="0.37984743"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09255"
                           xFract="0.24793246"
                           y3="-0.01331"
                           yFract="-0.00157701"
                           z3="8.45253"
                           zFract="0.38040189"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24103"
                           xFract="0.50249171"
                           y3="2.12809"
                           yFract="0.25214336"
                           z3="8.44442"
                           zFract="0.3800369"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13125"
                           xFract="0.25251777"
                           y3="2.11458"
                           yFract="0.25054265"
                           z3="6.33444"
                           zFract="0.28507831"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00248"
                           xFract="-0.00029384"
                           y3="-0.01763"
                           yFract="-0.00208886"
                           z3="6.33438"
                           zFract="0.28507561"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32244"
                           xFract="0.74910427"
                           y3="6.31452"
                           yFract="0.74816588"
                           z3="6.34464"
                           zFract="0.28553735"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1193"
                           xFract="0.2511019"
                           y3="0.00293"
                           yFract="0.00034716"
                           z3="4.22083"
                           zFract="0.18995635"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04515"
                           xFract="-0.00534953"
                           y3="2.14461"
                           yFract="0.25410071"
                           z3="6.34365"
                           zFract="0.2854928"/>
                     <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="2.14706"
                           xFract="0.254391"
                           y3="-0.02888"
                           yFract="-0.0034218"
                           z3="6.32229"
                           zFract="0.2845315"/>
                     <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="-0.04419"
                           xFract="-0.00523578"
                           y3="0.04089"
                           yFract="0.00484479"
                           z3="4.17999"
                           zFract="0.18811836"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0067"
                           xFract="-0.00079384"
                           y3="0.04406"
                           yFract="0.00522038"
                           z3="8.48373"
                           zFract="0.38180603"/>
                     <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="2.03499"
                           xFract="0.24111256"
                           y3="2.14571"
                           yFract="0.25423104"
                           z3="4.25365"
                           zFract="0.19143339"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.05407"
                           xFract="0.24337322"
                           y3="2.12605"
                           yFract="0.25190166"
                           z3="8.4899"
                           zFract="0.38208371"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50561019"
                           y3="1.99684"
                           yFract="0.23659242"
                           z3="6.3471"
                           zFract="0.28564806"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7453827"
                           y3="0.04009"
                           yFract="0.00475"
                           z3="6.28524"
                           zFract="0.28286409"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50272867"
                           y3="-0.00667"
                           yFract="-0.00079028"
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                           zFract="0.1929784"/>
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                           xFract="0.50071564"
                           y3="0.01608"
                           yFract="0.00190521"
                           z3="8.44971"
                           zFract="0.38027498"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.39261"
                           xFract="0.75741825"
                           y3="2.09449"
                           yFract="0.24816232"
                           z3="4.26377"
                           zFract="0.19188884"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3951"
                           xFract="0.75771327"
                           y3="2.11907"
                           yFract="0.25107464"
                           z3="8.42987"
                           zFract="0.37938209"/>
                     <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="0.02622"
                           xFract="0.00310664"
                           y3="6.30634"
                           yFract="0.74719668"
                           z3="6.23526"
                           zFract="0.28061476"/>
                     <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="2.09447"
                           xFract="0.24815995"
                           y3="4.24895"
                           yFract="0.50343009"
                           z3="6.32884"
                           zFract="0.28482628"/>
                     <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"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.8">
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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="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="-0.0037"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
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                           x3="6.34455"
                           xFract="0.75172393"
                           y3="2.11698"
                           yFract="0.25082701"
                           z3="6.31835"
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                           y3="4.21586"
                           yFract="0.49950948"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="6.35689"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.50240284"
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                           zFract="0.28517507"/>
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                           y3="4.22521"
                           yFract="0.5006173"
                           z3="4.23675"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.09359"
                           xFract="0.24805569"
                           y3="4.23137"
                           yFract="0.50134716"
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                           zFract="0.37713951"/>
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                           xFract="0.74831872"
                           y3="0.00372"
                           yFract="0.00044076"
                           z3="4.19869"
                           zFract="0.18895995"/>
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                           y3="2.13417"
                           yFract="0.25286374"
                           z3="4.20963"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00005687"
                           y3="6.30473"
                           yFract="0.74700592"
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                           zFract="0.38511881"/>
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                           xFract="0.50159953"
                           y3="4.22376"
                           yFract="0.5004455"
                           z3="6.32574"
                           zFract="0.28468677"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75073223"
                           y3="4.19815"
                           yFract="0.49741114"
                           z3="4.23518"
                           zFract="0.19060216"/>
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                           y3="6.3143"
                           yFract="0.74813981"
                           z3="4.1865"
                           zFract="0.18841134"/>
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                           xFract="0.50139218"
                           y3="2.13555"
                           yFract="0.25302725"
                           z3="4.20914"
                           zFract="0.18943024"/>
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                           xFract="0.50011967"
                           y3="6.30718"
                           yFract="0.74729621"
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                           zFract="0.18981548"/>
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                           x3="4.2267"
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                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2290"
                           xFract="0.50106635"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="6.35281"
                           zFract="0.28590504"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34691"
                           xFract="0.75200355"
                           y3="2.11369"
                           yFract="0.2504372"
                           z3="6.32766"
                           zFract="0.28477318"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35479"
                           xFract="0.7529372"
                           y3="4.21341"
                           yFract="0.49921919"
                           z3="8.46276"
                           zFract="0.38086229"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.10482"
                           xFract="0.24938626"
                           y3="6.32258"
                           yFract="0.74912085"
                           z3="6.36086"
                           zFract="0.28626733"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0008"
                           xFract="0.00009479"
                           y3="2.13168"
                           yFract="0.25256872"
                           z3="8.42093"
                           zFract="0.37897975"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03418"
                           xFract="-0.00404976"
                           y3="4.24736"
                           yFract="0.50324171"
                           z3="6.33253"
                           zFract="0.28499235"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10407"
                           xFract="0.24929739"
                           y3="4.22444"
                           yFract="0.50052607"
                           z3="4.23907"
                           zFract="0.19077723"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09215"
                           xFract="0.24788507"
                           y3="4.22905"
                           yFract="0.50107227"
                           z3="8.38545"
                           zFract="0.37738299"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31123"
                           xFract="0.74777607"
                           y3="0.00118"
                           yFract="0.00013981"
                           z3="4.20007"
                           zFract="0.18902205"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01439"
                           xFract="-0.00170498"
                           y3="2.13346"
                           yFract="0.25277962"
                           z3="4.21343"
                           zFract="0.18962331"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00171"
                           xFract="-0.00020261"
                           y3="6.30223"
                           yFract="0.74670972"
                           z3="8.57828"
                           zFract="0.38606121"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24065"
                           xFract="0.50244668"
                           y3="4.22423"
                           yFract="0.50050118"
                           z3="6.32092"
                           zFract="0.28446985"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33565"
                           xFract="0.75066943"
                           y3="4.19714"
                           yFract="0.49729147"
                           z3="4.24178"
                           zFract="0.19089919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01088"
                           xFract="-0.0012891"
                           y3="6.31251"
                           yFract="0.74792773"
                           z3="4.18039"
                           zFract="0.18813636"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22885"
                           xFract="0.50104858"
                           y3="2.13778"
                           yFract="0.25329147"
                           z3="4.20881"
                           zFract="0.18941539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21841"
                           xFract="0.49981161"
                           y3="6.30761"
                           yFract="0.74734716"
                           z3="4.2234"
                           zFract="0.19007201"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2281"
                           xFract="0.50095972"
                           y3="6.29951"
                           yFract="0.74638744"
                           z3="8.46325"
                           zFract="0.38088434"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3569"
                           xFract="0.7531872"
                           y3="0.00329"
                           yFract="0.00038981"
                           z3="8.43552"
                           zFract="0.37963636"/>
                     <atom elementType="Zn"
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                           x3="2.08259"
                           xFract="0.24675237"
                           y3="-0.0128"
                           yFract="-0.00151659"
                           z3="8.4626"
                           zFract="0.38085509"/>
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                           id="a35"
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                           xFract="0.50371682"
                           y3="2.14145"
                           yFract="0.2537263"
                           z3="8.45696"
                           zFract="0.38060126"/>
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                           id="a36"
                           x3="2.13226"
                           xFract="0.25263744"
                           y3="2.11466"
                           yFract="0.25055213"
                           z3="6.34846"
                           zFract="0.28570927"/>
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                           xFract="-0.00062559"
                           y3="-0.02829"
                           yFract="-0.0033519"
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                           zFract="0.28467777"/>
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                           xFract="0.74952725"
                           y3="6.31164"
                           yFract="0.74782464"
                           z3="6.34817"
                           zFract="0.28569622"/>
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                           xFract="0.24963981"
                           y3="0.00927"
                           yFract="0.00109834"
                           z3="4.22829"
                           zFract="0.19029208"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00546327"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.18812691"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
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                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22318"
                           xFract="0.50037678"
                           y3="0.00918"
                           yFract="0.00108768"
                           z3="6.35333"
                           zFract="0.28592844"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34814"
                           xFract="0.75214929"
                           y3="2.11199"
                           yFract="0.25023578"
                           z3="6.33248"
                           zFract="0.2849901"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3580"
                           xFract="0.75331754"
                           y3="4.21214"
                           yFract="0.49906872"
                           z3="8.47069"
                           zFract="0.38121917"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09957"
                           xFract="0.24876422"
                           y3="6.3290"
                           yFract="0.74988152"
                           z3="6.36292"
                           zFract="0.28636004"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00329"
                           xFract="0.00038981"
                           y3="2.13036"
                           yFract="0.25241232"
                           z3="8.42709"
                           zFract="0.37925698"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03608"
                           xFract="-0.00427488"
                           y3="4.25104"
                           yFract="0.50367773"
                           z3="6.33042"
                           zFract="0.28489739"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09971"
                           xFract="0.24878081"
                           y3="4.22404"
                           yFract="0.50047867"
                           z3="4.24027"
                           zFract="0.19083123"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0914"
                           xFract="0.24779621"
                           y3="4.22785"
                           yFract="0.50093009"
                           z3="8.38826"
                           zFract="0.37750945"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30885"
                           xFract="0.74749408"
                           y3="-0.00014"
                           yFract="-0.00001659"
                           z3="4.20078"
                           zFract="0.18905401"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01242"
                           xFract="-0.00147156"
                           y3="2.1331"
                           yFract="0.25273697"
                           z3="4.21541"
                           zFract="0.18971242"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00285"
                           xFract="-0.00033768"
                           y3="6.30092"
                           yFract="0.7465545"
                           z3="8.58914"
                           zFract="0.38654995"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24436"
                           xFract="0.50288626"
                           y3="4.22448"
                           yFract="0.50053081"
                           z3="6.31841"
                           zFract="0.28435689"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33537"
                           xFract="0.75063626"
                           y3="4.19662"
                           yFract="0.49722986"
                           z3="4.24521"
                           zFract="0.19105356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01285"
                           xFract="-0.00152251"
                           y3="6.31158"
                           yFract="0.74781754"
                           z3="4.17722"
                           zFract="0.1879937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22734"
                           xFract="0.50086967"
                           y3="2.13894"
                           yFract="0.25342891"
                           z3="4.20864"
                           zFract="0.18940774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21706"
                           xFract="0.49965166"
                           y3="6.30784"
                           yFract="0.74737441"
                           z3="4.22636"
                           zFract="0.19020522"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22882"
                           xFract="0.50104502"
                           y3="6.29583"
                           yFract="0.74595142"
                           z3="8.46777"
                           zFract="0.38108776"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36078"
                           xFract="0.75364692"
                           y3="0.00391"
                           yFract="0.00046327"
                           z3="8.43552"
                           zFract="0.37963636"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07851"
                           xFract="0.24626896"
                           y3="-0.01214"
                           yFract="-0.00143839"
                           z3="8.46296"
                           zFract="0.38087129"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25423"
                           xFract="0.50405569"
                           y3="2.14467"
                           yFract="0.25410782"
                           z3="8.4573"
                           zFract="0.38061656"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13236"
                           xFract="0.25264929"
                           y3="2.11145"
                           yFract="0.2501718"
                           z3="6.3506"
                           zFract="0.28580558"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00327"
                           xFract="-0.00038744"
                           y3="-0.03254"
                           yFract="-0.00385545"
                           z3="6.32455"
                           zFract="0.28463321"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32926"
                           xFract="0.74991232"
                           y3="6.31038"
                           yFract="0.74767536"
                           z3="6.34971"
                           zFract="0.28576553"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10407"
                           xFract="0.24929739"
                           y3="0.01215"
                           yFract="0.00143957"
                           z3="4.23199"
                           zFract="0.1904586"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04328"
                           xFract="-0.00512796"
                           y3="2.13229"
                           yFract="0.252641"
                           z3="6.34855"
                           zFract="0.28571332"/>
                     <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="2.13456"
                           xFract="0.25290995"
                           y3="-0.02615"
                           yFract="-0.00309834"
                           z3="6.34625"
                           zFract="0.28560981"/>
                     <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="-0.03913"
                           xFract="-0.00463626"
                           y3="0.0573"
                           yFract="0.0067891"
                           z3="4.18091"
                           zFract="0.18815977"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00957"
                           xFract="-0.00113389"
                           y3="0.08352"
                           yFract="0.00989573"
                           z3="8.48873"
                           zFract="0.38203105"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a72" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23168"
                           xFract="0.50138389"
                           y3="-0.00884"
                           yFract="-0.00104739"
                           z3="6.37145"
                           zFract="0.28674392"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34165"
                           xFract="0.75138033"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="6.34957"
                           zFract="0.28575923"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.36557"
                           xFract="0.75421445"
                           y3="4.21477"
                           yFract="0.49938033"
                           z3="8.4873"
                           zFract="0.3819667"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09581"
                           xFract="0.24831872"
                           y3="6.33027"
                           yFract="0.75003199"
                           z3="6.3729"
                           zFract="0.28680918"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00461"
                           xFract="0.00054621"
                           y3="2.12888"
                           yFract="0.25223697"
                           z3="8.43401"
                           zFract="0.37956841"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.0328"
                           xFract="-0.00388626"
                           y3="4.25258"
                           yFract="0.50386019"
                           z3="6.35243"
                           zFract="0.28588794"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11114"
                           xFract="0.25013507"
                           y3="4.22271"
                           yFract="0.50032109"
                           z3="4.2411"
                           zFract="0.19086859"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08593"
                           xFract="0.2471481"
                           y3="4.22519"
                           yFract="0.50061493"
                           z3="8.41124"
                           zFract="0.37854365"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.28534"
                           xFract="0.74470853"
                           y3="-0.00399"
                           yFract="-0.00047275"
                           z3="4.22628"
                           zFract="0.19020162"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01299"
                           xFract="-0.0015391"
                           y3="2.11956"
                           yFract="0.2511327"
                           z3="4.22047"
                           zFract="0.18994014"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0082"
                           xFract="-0.00097156"
                           y3="6.30322"
                           yFract="0.74682701"
                           z3="8.61159"
                           zFract="0.38756031"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24587"
                           xFract="0.50306517"
                           y3="4.22952"
                           yFract="0.50112796"
                           z3="6.31084"
                           zFract="0.2840162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32136"
                           xFract="0.7489763"
                           y3="4.20302"
                           yFract="0.49798815"
                           z3="4.25005"
                           zFract="0.19127138"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02172"
                           xFract="-0.00257346"
                           y3="6.31497"
                           yFract="0.74821919"
                           z3="4.1884"
                           zFract="0.18849685"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2124"
                           xFract="0.49909953"
                           y3="2.1244"
                           yFract="0.25170616"
                           z3="4.2080"
                           zFract="0.18937894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20639"
                           xFract="0.49838744"
                           y3="6.32078"
                           yFract="0.74890758"
                           z3="4.25316"
                           zFract="0.19141134"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23304"
                           xFract="0.50154502"
                           y3="6.2946"
                           yFract="0.74580569"
                           z3="8.47917"
                           zFract="0.38160081"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36188"
                           xFract="0.75377725"
                           y3="-0.00492"
                           yFract="-0.00058294"
                           z3="8.44101"
                           zFract="0.37988344"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07894"
                           xFract="0.24631991"
                           y3="-0.01351"
                           yFract="-0.00160071"
                           z3="8.47708"
                           zFract="0.38150675"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25972"
                           xFract="0.50470616"
                           y3="2.14118"
                           yFract="0.25369431"
                           z3="8.45152"
                           zFract="0.38035644"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12647"
                           xFract="0.25195142"
                           y3="2.11046"
                           yFract="0.2500545"
                           z3="6.35834"
                           zFract="0.28615392"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00232"
                           xFract="-0.00027488"
                           y3="-0.03406"
                           yFract="-0.00403555"
                           z3="6.33474"
                           zFract="0.28509181"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3314"
                           xFract="0.75016588"
                           y3="6.31991"
                           yFract="0.7488045"
                           z3="6.37365"
                           zFract="0.28684293"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.10937"
                           xFract="0.24992536"
                           y3="0.01569"
                           yFract="0.001859"
                           z3="4.24242"
                           zFract="0.19092799"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.03925"
                           xFract="-0.00465047"
                           y3="2.13574"
                           yFract="0.25304976"
                           z3="6.34534"
                           zFract="0.28556886"/>
                     <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="2.11972"
                           xFract="0.25115166"
                           y3="-0.02109"
                           yFract="-0.00249882"
                           z3="6.37036"
                           zFract="0.28669487"/>
                     <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="-0.03408"
                           xFract="-0.00403791"
                           y3="0.03874"
                           yFract="0.00459005"
                           z3="4.1726"
                           zFract="0.18778578"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0032"
                           xFract="-0.00037915"
                           y3="0.10466"
                           yFract="0.01240047"
                           z3="8.49435"
                           zFract="0.38228398"/>
                     <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="2.05046"
                           xFract="0.2429455"
                           y3="2.13855"
                           yFract="0.2533827"
                           z3="4.28294"
                           zFract="0.19275158"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03887"
                           xFract="0.24157227"
                           y3="2.12305"
                           yFract="0.25154621"
                           z3="8.47366"
                           zFract="0.38135284"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50715166"
                           y3="1.95842"
                           yFract="0.23204028"
                           z3="6.36855"
                           zFract="0.28661341"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74877251"
                           y3="0.01877"
                           yFract="0.00222393"
                           z3="6.31548"
                           zFract="0.28422502"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50135545"
                           y3="0.05009"
                           yFract="0.00593483"
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                           zFract="0.19493654"/>
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                           xFract="0.50147512"
                           y3="0.05793"
                           yFract="0.00686374"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75559834"
                           y3="2.09168"
                           yFract="0.24782938"
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                           zFract="0.1935009"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.42365"
                           xFract="0.76109597"
                           y3="2.13127"
                           yFract="0.25252014"
                           z3="8.41808"
                           zFract="0.37885149"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.02053"
                           xFract="0.00243246"
                           y3="6.31223"
                           yFract="0.74789455"
                           z3="6.19249"
                           zFract="0.27868992"/>
                     <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="2.10922"
                           xFract="0.24990758"
                           y3="4.25166"
                           yFract="0.50375118"
                           z3="6.34427"
                           zFract="0.2855207"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00475"
                           xFract="0.0005628"
                           y3="4.19619"
                           yFract="0.49717891"
                           z3="4.24048"
                           zFract="0.19084068"/>
                     <atom elementType="O"
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                           x3="0.0032"
                           xFract="0.00037915"
                           y3="4.1511"
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
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                     <bond atomRefs2="a37 a47" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.22991"
                           xFract="0.50117417"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="6.36766"
                           zFract="0.28657336"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3430"
                           xFract="0.75154028"
                           y3="2.10673"
                           yFract="0.24961256"
                           z3="6.3460"
                           zFract="0.28559856"/>
                     <atom elementType="Ni"
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                           x3="6.36399"
                           xFract="0.75402725"
                           y3="4.21422"
                           yFract="0.49931517"
                           z3="8.48383"
                           zFract="0.38181053"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.09659"
                           xFract="0.24841114"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.37081"
                           zFract="0.28671512"/>
                     <atom elementType="Ni"
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                           x3="0.00433"
                           xFract="0.00051303"
                           y3="2.12919"
                           yFract="0.2522737"
                           z3="8.43257"
                           zFract="0.3795036"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
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                           xFract="-0.00396682"
                           y3="4.25226"
                           yFract="0.50382227"
                           z3="6.34783"
                           zFract="0.28568092"/>
                     <atom elementType="Mg"
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                           x3="2.10875"
                           xFract="0.2498519"
                           y3="4.22299"
                           yFract="0.50035427"
                           z3="4.24093"
                           zFract="0.19086094"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08707"
                           xFract="0.24728318"
                           y3="4.22575"
                           yFract="0.50068128"
                           z3="8.40644"
                           zFract="0.37832763"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.29026"
                           xFract="0.74529147"
                           y3="-0.00318"
                           yFract="-0.00037678"
                           z3="4.22096"
                           zFract="0.1899622"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01287"
                           xFract="-0.00152488"
                           y3="2.12239"
                           yFract="0.25146801"
                           z3="4.21941"
                           zFract="0.18989244"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.00708"
                           xFract="-0.00083886"
                           y3="6.30274"
                           yFract="0.74677014"
                           z3="8.6069"
                           zFract="0.38734923"/>
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                           id="a23"
                           x3="4.24555"
                           xFract="0.50302725"
                           y3="4.22847"
                           yFract="0.50100355"
                           z3="6.31242"
                           zFract="0.28408731"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a27"
                           x3="6.32429"
                           xFract="0.74932346"
                           y3="4.20168"
                           yFract="0.49782938"
                           z3="4.24904"
                           zFract="0.19122592"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01986"
                           xFract="-0.00235308"
                           y3="6.31426"
                           yFract="0.74813507"
                           z3="4.18607"
                           zFract="0.18839199"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21552"
                           xFract="0.49946919"
                           y3="2.12744"
                           yFract="0.25206635"
                           z3="4.20814"
                           zFract="0.18938524"/>
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                           x3="4.20862"
                           xFract="0.49865166"
                           y3="6.31808"
                           yFract="0.74858768"
                           z3="4.24756"
                           zFract="0.19115932"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23216"
                           xFract="0.50144076"
                           y3="6.29486"
                           yFract="0.74583649"
                           z3="8.47679"
                           zFract="0.3814937"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.36165"
                           xFract="0.75375"
                           y3="-0.00308"
                           yFract="-0.00036493"
                           z3="8.43986"
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                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22746"
                           xFract="0.50088389"
                           y3="0.03985"
                           yFract="0.00472156"
                           z3="6.4021"
                           zFract="0.28812331"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33776"
                           xFract="0.75091943"
                           y3="2.11364"
                           yFract="0.25043128"
                           z3="6.35647"
                           zFract="0.28606976"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35898"
                           xFract="0.75343365"
                           y3="4.21328"
                           yFract="0.49920379"
                           z3="8.49399"
                           zFract="0.38226778"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09797"
                           xFract="0.24857464"
                           y3="6.32798"
                           yFract="0.74976066"
                           z3="6.38769"
                           zFract="0.2874748"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00569"
                           xFract="0.00067417"
                           y3="2.1299"
                           yFract="0.25235782"
                           z3="8.43199"
                           zFract="0.3794775"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03271"
                           xFract="-0.00387559"
                           y3="4.24509"
                           yFract="0.50297275"
                           z3="6.36481"
                           zFract="0.28644509"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11885"
                           xFract="0.25104858"
                           y3="4.22503"
                           yFract="0.50059597"
                           z3="4.24491"
                           zFract="0.19104005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09326"
                           xFract="0.24801659"
                           y3="4.22558"
                           yFract="0.50066114"
                           z3="8.42966"
                           zFract="0.37937264"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.27839"
                           xFract="0.74388507"
                           y3="-0.00593"
                           yFract="-0.00070261"
                           z3="4.23708"
                           zFract="0.19068767"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01569"
                           xFract="-0.001859"
                           y3="2.1184"
                           yFract="0.25099526"
                           z3="4.2232"
                           zFract="0.19006301"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="6.30944"
                           yFract="0.74756398"
                           z3="8.62803"
                           zFract="0.38830018"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24015"
                           xFract="0.50238744"
                           y3="4.23271"
                           yFract="0.50150592"
                           z3="6.31973"
                           zFract="0.28441629"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30792"
                           xFract="0.74738389"
                           y3="4.2049"
                           yFract="0.4982109"
                           z3="4.2566"
                           zFract="0.19156616"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02767"
                           xFract="-0.00327844"
                           y3="6.31656"
                           yFract="0.74840758"
                           z3="4.18507"
                           zFract="0.18834698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20559"
                           xFract="0.49829265"
                           y3="2.11051"
                           yFract="0.25006043"
                           z3="4.21916"
                           zFract="0.18988119"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19991"
                           xFract="0.49761967"
                           y3="6.32668"
                           yFract="0.74960664"
                           z3="4.27007"
                           zFract="0.19217237"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23063"
                           xFract="0.50125948"
                           y3="6.28783"
                           yFract="0.74500355"
                           z3="8.5050"
                           zFract="0.38276328"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36006"
                           xFract="0.75356161"
                           y3="-0.00786"
                           yFract="-0.00093128"
                           z3="8.45758"
                           zFract="0.38062916"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08873"
                           xFract="0.24747986"
                           y3="-0.01637"
                           yFract="-0.00193957"
                           z3="8.49591"
                           zFract="0.38235419"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25918"
                           xFract="0.50464218"
                           y3="2.14603"
                           yFract="0.25426896"
                           z3="8.45675"
                           zFract="0.38059181"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1289"
                           xFract="0.25223934"
                           y3="2.11303"
                           yFract="0.250359"
                           z3="6.36785"
                           zFract="0.28658191"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00356"
                           xFract="0.0004218"
                           y3="-0.03072"
                           yFract="-0.00363981"
                           z3="6.35058"
                           zFract="0.28580468"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.33207"
                           xFract="0.75024526"
                           y3="6.31892"
                           yFract="0.7486872"
                           z3="6.39073"
                           zFract="0.28761161"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11873"
                           xFract="0.25103436"
                           y3="0.00783"
                           yFract="0.00092773"
                           z3="4.25439"
                           zFract="0.1914667"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04385"
                           xFract="-0.0051955"
                           y3="2.14951"
                           yFract="0.25468128"
                           z3="6.34209"
                           zFract="0.28542259"/>
                     <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="2.10491"
                           xFract="0.24939692"
                           y3="-0.02276"
                           yFract="-0.00269668"
                           z3="6.37457"
                           zFract="0.28688434"/>
                     <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="-0.0403"
                           xFract="-0.00477488"
                           y3="0.00538"
                           yFract="0.00063744"
                           z3="4.17229"
                           zFract="0.18777183"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00988"
                           xFract="-0.00117062"
                           y3="0.12045"
                           yFract="0.01427133"
                           z3="8.51042"
                           zFract="0.3830072"/>
                     <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="2.04658"
                           xFract="0.24248578"
                           y3="2.13722"
                           yFract="0.25322512"
                           z3="4.28717"
                           zFract="0.19294194"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03601"
                           xFract="0.24123341"
                           y3="2.1253"
                           yFract="0.2518128"
                           z3="8.47696"
                           zFract="0.38150135"/>
                     <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="4.28555"
                           xFract="0.50776659"
                           y3="1.97006"
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                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2241"
                           xFract="0.50048578"
                           y3="0.01885"
                           yFract="0.00223341"
                           z3="6.40142"
                           zFract="0.28809271"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34293"
                           xFract="0.75153199"
                           y3="2.11638"
                           yFract="0.25075592"
                           z3="6.35406"
                           zFract="0.2859613"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35702"
                           xFract="0.75320142"
                           y3="4.21264"
                           yFract="0.49912796"
                           z3="8.49323"
                           zFract="0.38223357"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09789"
                           xFract="0.24856517"
                           y3="6.32951"
                           yFract="0.74994194"
                           z3="6.38839"
                           zFract="0.2875063"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00517"
                           xFract="0.00061256"
                           y3="2.13143"
                           yFract="0.2525391"
                           z3="8.43239"
                           zFract="0.3794955"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03355"
                           xFract="-0.00397512"
                           y3="4.24594"
                           yFract="0.50307346"
                           z3="6.36042"
                           zFract="0.28624752"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11538"
                           xFract="0.25063744"
                           y3="4.22703"
                           yFract="0.50083294"
                           z3="4.24633"
                           zFract="0.19110396"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09499"
                           xFract="0.24822156"
                           y3="4.22742"
                           yFract="0.50087915"
                           z3="8.42684"
                           zFract="0.37924572"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.28393"
                           xFract="0.74454147"
                           y3="-0.00656"
                           yFract="-0.00077725"
                           z3="4.23159"
                           zFract="0.19044059"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01593"
                           xFract="-0.00188744"
                           y3="2.12219"
                           yFract="0.25144431"
                           z3="4.22235"
                           zFract="0.19002475"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00271"
                           xFract="-0.00032109"
                           y3="6.30929"
                           yFract="0.74754621"
                           z3="8.62665"
                           zFract="0.38823807"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23968"
                           xFract="0.50233175"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="6.32475"
                           zFract="0.28464221"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30879"
                           xFract="0.74748697"
                           y3="4.20357"
                           yFract="0.49805332"
                           z3="4.25766"
                           zFract="0.19161386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02686"
                           xFract="-0.00318246"
                           y3="6.31443"
                           yFract="0.74815521"
                           z3="4.18174"
                           zFract="0.18819712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20892"
                           xFract="0.4986872"
                           y3="2.11517"
                           yFract="0.25061256"
                           z3="4.2202"
                           zFract="0.18992799"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20211"
                           xFract="0.49788033"
                           y3="6.32413"
                           yFract="0.7493045"
                           z3="4.26629"
                           zFract="0.19200225"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23044"
                           xFract="0.50123697"
                           y3="6.28716"
                           yFract="0.74492417"
                           z3="8.5083"
                           zFract="0.38291179"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3610"
                           xFract="0.75367299"
                           y3="-0.00572"
                           yFract="-0.00067773"
                           z3="8.46065"
                           zFract="0.38076733"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08782"
                           xFract="0.24737204"
                           y3="-0.01648"
                           yFract="-0.00195261"
                           z3="8.49597"
                           zFract="0.38235689"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25859"
                           xFract="0.50457227"
                           y3="2.15121"
                           yFract="0.2548827"
                           z3="8.46622"
                           zFract="0.381018"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12914"
                           xFract="0.25226777"
                           y3="2.11523"
                           yFract="0.25061967"
                           z3="6.36687"
                           zFract="0.2865378"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00335"
                           xFract="0.00039692"
                           y3="-0.03117"
                           yFract="-0.00369313"
                           z3="6.35281"
                           zFract="0.28590504"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32999"
                           xFract="0.74999882"
                           y3="6.31681"
                           yFract="0.7484372"
                           z3="6.38751"
                           zFract="0.2874667"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11695"
                           xFract="0.25082346"
                           y3="0.00454"
                           yFract="0.00053791"
                           z3="4.25286"
                           zFract="0.19139784"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04529"
                           xFract="-0.00536611"
                           y3="2.15004"
                           yFract="0.25474408"
                           z3="6.34134"
                           zFract="0.28538884"/>
                     <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="2.10559"
                           xFract="0.24947749"
                           y3="-0.02311"
                           yFract="-0.00273815"
                           z3="6.37312"
                           zFract="0.28681908"/>
                     <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="-0.04342"
                           xFract="-0.00514455"
                           y3="0.00323"
                           yFract="0.0003827"
                           z3="4.17595"
                           zFract="0.18793654"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01053"
                           xFract="-0.00124763"
                           y3="0.11835"
                           yFract="0.01402251"
                           z3="8.51372"
                           zFract="0.38315572"/>
                     <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="2.03718"
                           xFract="0.24137204"
                           y3="2.13893"
                           yFract="0.25342773"
                           z3="4.28968"
                           zFract="0.19305491"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03297"
                           xFract="0.24087322"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="8.48144"
                           zFract="0.38170297"/>
                     <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="4.28591"
                           xFract="0.50780924"
                           y3="1.97155"
                           yFract="0.23359597"
                           z3="6.39015"
                           zFract="0.28758551"/>
                     <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="0.75071564"
                           y3="0.00892"
                           yFract="0.00105687"
                           z3="6.32633"
                           zFract="0.28471332"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.50040166"
                           y3="0.07025"
                           yFract="0.00832346"
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                           zFract="0.19625788"/>
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                           xFract="0.50249052"
                           y3="0.04877"
                           yFract="0.00577844"
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                           zFract="0.38230063"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75562441"
                           y3="2.09275"
                           yFract="0.24795616"
                           z3="4.31213"
                           zFract="0.19406526"/>
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                           id="a60"
                           x3="6.43647"
                           xFract="0.76261493"
                           y3="2.13258"
                           yFract="0.25267536"
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                           zFract="0.37930828"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0023981"
                           y3="6.30302"
                           yFract="0.74680332"
                           z3="6.18954"
                           zFract="0.27855716"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11366"
                           xFract="0.25043365"
                           y3="4.25964"
                           yFract="0.50469668"
                           z3="6.35542"
                           zFract="0.2860225"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.00596"
                           xFract="0.00070616"
                           y3="4.21794"
                           yFract="0.49975592"
                           z3="4.24501"
                           zFract="0.19104455"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00879"
                           xFract="0.00104147"
                           y3="4.14106"
                           yFract="0.49064692"
                           z3="8.45778"
                           zFract="0.38063816"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.24716"
                           xFract="0.26625118"
                           y3="6.31496"
                           yFract="0.74821801"
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                           zFract="0.19223402"/>
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                           xFract="0.24186374"
                           y3="6.32234"
                           yFract="0.74909242"
                           z3="8.54771"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22064"
                           xFract="0.50007583"
                           y3="0.01349"
                           yFract="0.00159834"
                           z3="6.41015"
                           zFract="0.2884856"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34581"
                           xFract="0.75187322"
                           y3="2.12052"
                           yFract="0.25124645"
                           z3="6.35488"
                           zFract="0.2859982"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35403"
                           xFract="0.75284716"
                           y3="4.21186"
                           yFract="0.49903555"
                           z3="8.49535"
                           zFract="0.38232898"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09819"
                           xFract="0.24860071"
                           y3="6.33023"
                           yFract="0.75002725"
                           z3="6.39352"
                           zFract="0.28773717"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0051"
                           xFract="0.00060427"
                           y3="2.1329"
                           yFract="0.25271327"
                           z3="8.43257"
                           zFract="0.3795036"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03405"
                           xFract="-0.00403436"
                           y3="4.24471"
                           yFract="0.50292773"
                           z3="6.36135"
                           zFract="0.28628938"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11523"
                           xFract="0.25061967"
                           y3="4.22926"
                           yFract="0.50109716"
                           z3="4.24859"
                           zFract="0.19120567"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0981"
                           xFract="0.24859005"
                           y3="4.22891"
                           yFract="0.50105569"
                           z3="8.43076"
                           zFract="0.37942214"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.28534"
                           xFract="0.74470853"
                           y3="-0.00782"
                           yFract="-0.00092654"
                           z3="4.23137"
                           zFract="0.19043069"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.01689"
                           xFract="-0.00200118"
                           y3="2.12428"
                           yFract="0.25169194"
                           z3="4.22267"
                           zFract="0.19003915"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00075"
                           xFract="-0.00008886"
                           y3="6.31097"
                           yFract="0.74774526"
                           z3="8.6312"
                           zFract="0.38844284"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23783"
                           xFract="0.50211256"
                           y3="4.23581"
                           yFract="0.50187322"
                           z3="6.3309"
                           zFract="0.28491899"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30509"
                           xFract="0.74704858"
                           y3="4.20334"
                           yFract="0.49802607"
                           z3="4.26058"
                           zFract="0.19174527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02829"
                           xFract="-0.0033519"
                           y3="6.31328"
                           yFract="0.74801896"
                           z3="4.1787"
                           zFract="0.18806031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2090"
                           xFract="0.49869668"
                           y3="2.11448"
                           yFract="0.25053081"
                           z3="4.22404"
                           zFract="0.19010081"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2016"
                           xFract="0.49781991"
                           y3="6.32433"
                           yFract="0.7493282"
                           z3="4.26922"
                           zFract="0.19213411"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.22987"
                           xFract="0.50116943"
                           y3="6.28471"
                           yFract="0.74463389"
                           z3="8.51865"
                           zFract="0.38337759"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36136"
                           xFract="0.75371564"
                           y3="-0.00523"
                           yFract="-0.00061967"
                           z3="8.46799"
                           zFract="0.38109766"/>
                     <atom elementType="Zn"
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                           x3="2.08972"
                           xFract="0.24759716"
                           y3="-0.01743"
                           yFract="-0.00206517"
                           z3="8.5019"
                           zFract="0.38262376"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25826"
                           xFract="0.50453318"
                           y3="2.15662"
                           yFract="0.2555237"
                           z3="8.47518"
                           zFract="0.38142124"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12967"
                           xFract="0.25233057"
                           y3="2.11769"
                           yFract="0.25091114"
                           z3="6.36905"
                           zFract="0.28663591"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00481"
                           xFract="0.00056991"
                           y3="-0.03072"
                           yFract="-0.00363981"
                           z3="6.35953"
                           zFract="0.28620747"/>
                     <atom elementType="Zn"
                           id="a38"
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                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a50" order="S"/>
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                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
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                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
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                     <bond atomRefs2="a25 a58" order="S"/>
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                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
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                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22948"
                           xFract="0.50112322"
                           y3="0.01805"
                           yFract="0.00213863"
                           z3="6.41819"
                           zFract="0.28884743"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34603"
                           xFract="0.75189929"
                           y3="2.11369"
                           yFract="0.2504372"
                           z3="6.36036"
                           zFract="0.28624482"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.36103"
                           xFract="0.75367654"
                           y3="4.21394"
                           yFract="0.49928199"
                           z3="8.50456"
                           zFract="0.38274347"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09141"
                           xFract="0.24779739"
                           y3="6.33008"
                           yFract="0.75000948"
                           z3="6.39877"
                           zFract="0.28797345"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00703"
                           xFract="0.00083294"
                           y3="2.13593"
                           yFract="0.25307227"
                           z3="8.44195"
                           zFract="0.37992574"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03245"
                           xFract="-0.00384479"
                           y3="4.25313"
                           yFract="0.50392536"
                           z3="6.36488"
                           zFract="0.28644824"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11435"
                           xFract="0.2505154"
                           y3="4.23184"
                           yFract="0.50140284"
                           z3="4.25566"
                           zFract="0.19152385"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.0933"
                           xFract="0.24802133"
                           y3="4.23215"
                           yFract="0.50143957"
                           z3="8.43315"
                           zFract="0.3795297"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.2858"
                           xFract="0.74476303"
                           y3="-0.00984"
                           yFract="-0.00116588"
                           z3="4.23455"
                           zFract="0.19057381"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02061"
                           xFract="-0.00244194"
                           y3="2.12815"
                           yFract="0.25215047"
                           z3="4.22212"
                           zFract="0.1900144"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00368"
                           xFract="-0.00043602"
                           y3="6.30921"
                           yFract="0.74753673"
                           z3="8.63756"
                           zFract="0.38872907"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.23926"
                           xFract="0.50228199"
                           y3="4.23951"
                           yFract="0.50231161"
                           z3="6.34015"
                           zFract="0.28533528"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29921"
                           xFract="0.7463519"
                           y3="4.20478"
                           yFract="0.49819668"
                           z3="4.26545"
                           zFract="0.19196445"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.03147"
                           xFract="-0.00372867"
                           y3="6.30918"
                           yFract="0.74753318"
                           z3="4.18439"
                           zFract="0.18831638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20826"
                           xFract="0.498609"
                           y3="2.11694"
                           yFract="0.25082227"
                           z3="4.23192"
                           zFract="0.19045545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.19713"
                           xFract="0.49729028"
                           y3="6.32029"
                           yFract="0.74884953"
                           z3="4.2659"
                           zFract="0.1919847"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.23588"
                           xFract="0.50188152"
                           y3="6.28693"
                           yFract="0.74489692"
                           z3="8.53704"
                           zFract="0.38420522"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36378"
                           xFract="0.75400237"
                           y3="-0.00328"
                           yFract="-0.00038863"
                           z3="8.47904"
                           zFract="0.38159496"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08509"
                           xFract="0.24704858"
                           y3="-0.01382"
                           yFract="-0.00163744"
                           z3="8.50956"
                           zFract="0.3829685"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2591"
                           xFract="0.5046327"
                           y3="2.15984"
                           yFract="0.25590521"
                           z3="8.49506"
                           zFract="0.38231593"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13414"
                           xFract="0.25286019"
                           y3="2.12082"
                           yFract="0.25128199"
                           z3="6.37129"
                           zFract="0.28673672"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00113"
                           xFract="-0.00013389"
                           y3="-0.03391"
                           yFract="-0.00401777"
                           z3="6.37421"
                           zFract="0.28686814"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3279"
                           xFract="0.74975118"
                           y3="6.31743"
                           yFract="0.74851066"
                           z3="6.39548"
                           zFract="0.28782538"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11362"
                           xFract="0.25042891"
                           y3="-0.00356"
                           yFract="-0.0004218"
                           z3="4.25544"
                           zFract="0.19151395"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.04946"
                           xFract="-0.00586019"
                           y3="2.15516"
                           yFract="0.25535071"
                           z3="6.33836"
                           zFract="0.28525473"/>
                     <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="2.09724"
                           xFract="0.24848815"
                           y3="-0.02096"
                           yFract="-0.00248341"
                           z3="6.38543"
                           zFract="0.28737309"/>
                     <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="-0.05009"
                           xFract="-0.00593483"
                           y3="-0.02091"
                           yFract="-0.00247749"
                           z3="4.1808"
                           zFract="0.18815482"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00653"
                           xFract="-0.0007737"
                           y3="0.12667"
                           yFract="0.01500829"
                           z3="8.53503"
                           zFract="0.38411476"/>
                     <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="2.00893"
                           xFract="0.23802488"
                           y3="2.13963"
                           yFract="0.25351066"
                           z3="4.30043"
                           zFract="0.1935387"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03072"
                           xFract="0.24060664"
                           y3="2.12441"
                           yFract="0.25170735"
                           z3="8.49676"
                           zFract="0.38239244"/>
                     <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="4.28816"
                           xFract="0.50807583"
                           y3="1.96951"
                           yFract="0.23335427"
                           z3="6.41452"
                           zFract="0.28868227"/>
                     <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="6.33975"
                           xFract="0.75115521"
                           y3="0.01455"
                           yFract="0.00172393"
                           z3="6.33948"
                           zFract="0.28530513"/>
                     <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="4.22333"
                           xFract="0.50039455"
                           y3="0.08924"
                           yFract="0.01057346"
                           z3="4.40407"
                           zFract="0.19820297"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.24265"
                           xFract="0.50268365"
                           y3="0.03774"
                           yFract="0.00447156"
                           z3="8.5158"
                           zFract="0.38324932"/>
                     <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="6.38614"
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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="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22579"
                           xFract="0.50068602"
                           y3="0.01843"
                           yFract="0.00218365"
                           z3="6.43384"
                           zFract="0.28955176"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34808"
                           xFract="0.75214218"
                           y3="2.11613"
                           yFract="0.2507263"
                           z3="6.36907"
                           zFract="0.28663681"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3685"
                           xFract="0.75456161"
                           y3="4.21656"
                           yFract="0.49959242"
                           z3="8.51344"
                           zFract="0.38314311"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09578"
                           xFract="0.24831517"
                           y3="6.33692"
                           yFract="0.75081991"
                           z3="6.40644"
                           zFract="0.28831863"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00971"
                           xFract="0.00115047"
                           y3="2.13466"
                           yFract="0.2529218"
                           z3="8.44813"
                           zFract="0.38020387"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03452"
                           xFract="-0.00409005"
                           y3="4.25247"
                           yFract="0.50384716"
                           z3="6.37009"
                           zFract="0.28668272"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11487"
                           xFract="0.25057701"
                           y3="4.22428"
                           yFract="0.50050711"
                           z3="4.25949"
                           zFract="0.19169622"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.08971"
                           xFract="0.24759597"
                           y3="4.23408"
                           yFract="0.50166825"
                           z3="8.44095"
                           zFract="0.37988074"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.28261"
                           xFract="0.74438507"
                           y3="-0.00874"
                           yFract="-0.00103555"
                           z3="4.23976"
                           zFract="0.19080828"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02447"
                           xFract="-0.00289929"
                           y3="2.12919"
                           yFract="0.2522737"
                           z3="4.22631"
                           zFract="0.19020297"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="6.30688"
                           yFract="0.74726066"
                           z3="8.64666"
                           zFract="0.38913861"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2465"
                           xFract="0.50313981"
                           y3="4.24319"
                           yFract="0.50274763"
                           z3="6.34486"
                           zFract="0.28554725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29539"
                           xFract="0.74589929"
                           y3="4.20602"
                           yFract="0.4983436"
                           z3="4.27007"
                           zFract="0.19217237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.03398"
                           xFract="-0.00402607"
                           y3="6.31318"
                           yFract="0.74800711"
                           z3="4.18765"
                           zFract="0.1884631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2050"
                           xFract="0.49822275"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="4.23671"
                           zFract="0.19067102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20883"
                           xFract="0.49867654"
                           y3="6.3190"
                           yFract="0.74869668"
                           z3="4.2673"
                           zFract="0.1920477"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24019"
                           xFract="0.50239218"
                           y3="6.2931"
                           yFract="0.74562796"
                           z3="8.54418"
                           zFract="0.38452655"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3670"
                           xFract="0.75438389"
                           y3="-0.00172"
                           yFract="-0.00020379"
                           z3="8.48913"
                           zFract="0.38204905"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08289"
                           xFract="0.24678791"
                           y3="-0.01072"
                           yFract="-0.00127014"
                           z3="8.51322"
                           zFract="0.38313321"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2591"
                           xFract="0.5046327"
                           y3="2.15974"
                           yFract="0.25589336"
                           z3="8.51003"
                           zFract="0.38298965"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13423"
                           xFract="0.25287085"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="6.37622"
                           zFract="0.2869586"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00221"
                           xFract="-0.00026185"
                           y3="-0.03008"
                           yFract="-0.00356398"
                           z3="6.38323"
                           zFract="0.28727408"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3225"
                           xFract="0.74911137"
                           y3="6.32109"
                           yFract="0.74894431"
                           z3="6.40252"
                           zFract="0.28814221"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11004"
                           xFract="0.25000474"
                           y3="0.00158"
                           yFract="0.0001872"
                           z3="4.26266"
                           zFract="0.19183888"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           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="-0.05273"
                           xFract="-0.00624763"
                           y3="2.15136"
                           yFract="0.25490047"
                           z3="6.34922"
                           zFract="0.28574347"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09741"
                           xFract="0.24850829"
                           y3="-0.01982"
                           yFract="-0.00234834"
                           z3="6.39294"
                           zFract="0.28771107"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00555095"
                           y3="-0.02392"
                           yFract="-0.00283412"
                           z3="4.17989"
                           zFract="0.18811386"/>
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                           id="a47"
                           x3="-0.0079"
                           xFract="-0.00093602"
                           y3="0.13011"
                           yFract="0.01541588"
                           z3="8.5446"
                           zFract="0.38454545"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.25328081"
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                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a32 a61" order="S"/>
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                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22533"
                           xFract="0.50063152"
                           y3="0.02022"
                           yFract="0.00239573"
                           z3="6.44154"
                           zFract="0.28989829"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3456"
                           xFract="0.75184834"
                           y3="2.11788"
                           yFract="0.25093365"
                           z3="6.37317"
                           zFract="0.28682133"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.36811"
                           xFract="0.7545154"
                           y3="4.2180"
                           yFract="0.49976303"
                           z3="8.51837"
                           zFract="0.38336499"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09706"
                           xFract="0.24846682"
                           y3="6.33685"
                           yFract="0.75081161"
                           z3="6.40894"
                           zFract="0.28843114"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00931"
                           xFract="0.00110308"
                           y3="2.1353"
                           yFract="0.25299763"
                           z3="8.45252"
                           zFract="0.38040144"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03504"
                           xFract="-0.00415166"
                           y3="4.25344"
                           yFract="0.50396209"
                           z3="6.37219"
                           zFract="0.28677723"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11465"
                           xFract="0.25055095"
                           y3="4.22229"
                           yFract="0.50027133"
                           z3="4.26156"
                           zFract="0.19178938"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09074"
                           xFract="0.24771801"
                           y3="4.23487"
                           yFract="0.50176185"
                           z3="8.44486"
                           zFract="0.38005671"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.28131"
                           xFract="0.74423104"
                           y3="-0.00682"
                           yFract="-0.00080806"
                           z3="4.24338"
                           zFract="0.1909712"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02511"
                           xFract="-0.00297512"
                           y3="2.12934"
                           yFract="0.25229147"
                           z3="4.22848"
                           zFract="0.19030063"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00137"
                           xFract="-0.00016232"
                           y3="6.30665"
                           yFract="0.74723341"
                           z3="8.65184"
                           zFract="0.38937174"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24789"
                           xFract="0.5033045"
                           y3="4.24379"
                           yFract="0.50281872"
                           z3="6.34779"
                           zFract="0.28567912"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29358"
                           xFract="0.74568483"
                           y3="4.20544"
                           yFract="0.49827488"
                           z3="4.27192"
                           zFract="0.19225563"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.03309"
                           xFract="-0.00392062"
                           y3="6.31631"
                           yFract="0.74837796"
                           z3="4.19019"
                           zFract="0.18857741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20433"
                           xFract="0.49814336"
                           y3="2.11199"
                           yFract="0.25023578"
                           z3="4.24034"
                           zFract="0.19083438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20505"
                           xFract="0.49822867"
                           y3="6.31942"
                           yFract="0.74874645"
                           z3="4.26883"
                           zFract="0.19211656"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24146"
                           xFract="0.50254265"
                           y3="6.29355"
                           yFract="0.74568128"
                           z3="8.54771"
                           zFract="0.38468542"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36842"
                           xFract="0.75455213"
                           y3="-0.00041"
                           yFract="-0.00004858"
                           z3="8.49509"
                           zFract="0.38231728"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0820"
                           xFract="0.24668246"
                           y3="-0.00973"
                           yFract="-0.00115284"
                           z3="8.51714"
                           zFract="0.38330963"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2589"
                           xFract="0.504609"
                           y3="2.16233"
                           yFract="0.25620024"
                           z3="8.51765"
                           zFract="0.38333258"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13508"
                           xFract="0.25297156"
                           y3="2.1143"
                           yFract="0.25050948"
                           z3="6.38052"
                           zFract="0.28715212"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00333"
                           xFract="-0.00039455"
                           y3="-0.02863"
                           yFract="-0.00339218"
                           z3="6.38675"
                           zFract="0.28743249"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32139"
                           xFract="0.74897986"
                           y3="6.32388"
                           yFract="0.74927488"
                           z3="6.40702"
                           zFract="0.28834473"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11015"
                           xFract="0.25001777"
                           y3="0.00197"
                           yFract="0.00023341"
                           z3="4.26629"
                           zFract="0.19200225"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.0525"
                           xFract="-0.00622038"
                           y3="2.14987"
                           yFract="0.25472393"
                           z3="6.35524"
                           zFract="0.2860144"/>
                     <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="2.09726"
                           xFract="0.24849052"
                           y3="-0.01824"
                           yFract="-0.00216114"
                           z3="6.39756"
                           zFract="0.28791899"/>
                     <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="-0.04587"
                           xFract="-0.00543483"
                           y3="-0.02232"
                           yFract="-0.00264455"
                           z3="4.18091"
                           zFract="0.18815977"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00819"
                           xFract="-0.00097038"
                           y3="0.13128"
                           yFract="0.0155545"
                           z3="8.55033"
                           zFract="0.38480333"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22607"
                           xFract="0.50071919"
                           y3="0.02287"
                           yFract="0.00270972"
                           z3="6.45434"
                           zFract="0.29047435"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33999"
                           xFract="0.75118365"
                           y3="2.12073"
                           yFract="0.25127133"
                           z3="6.38151"
                           zFract="0.28719667"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.36254"
                           xFract="0.75385545"
                           y3="4.22107"
                           yFract="0.50012678"
                           z3="8.52762"
                           zFract="0.38378128"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.09678"
                           xFract="0.24843365"
                           y3="6.33482"
                           yFract="0.75057109"
                           z3="6.41316"
                           zFract="0.28862106"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00683"
                           xFract="0.00080924"
                           y3="2.13916"
                           yFract="0.25345498"
                           z3="8.46277"
                           zFract="0.38086274"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03576"
                           xFract="-0.00423697"
                           y3="4.25717"
                           yFract="0.50440403"
                           z3="6.37664"
                           zFract="0.2869775"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11335"
                           xFract="0.25039692"
                           y3="4.22223"
                           yFract="0.50026422"
                           z3="4.26516"
                           zFract="0.1919514"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09502"
                           xFract="0.24822512"
                           y3="4.23646"
                           yFract="0.50195024"
                           z3="8.4522"
                           zFract="0.38038704"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.27944"
                           xFract="0.74400948"
                           y3="-0.00414"
                           yFract="-0.00049052"
                           z3="4.25066"
                           zFract="0.19129883"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02429"
                           xFract="-0.00287796"
                           y3="2.12874"
                           yFract="0.25222038"
                           z3="4.23303"
                           zFract="0.1905054"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00008"
                           xFract="-0.00000948"
                           y3="6.30781"
                           yFract="0.74737085"
                           z3="8.66163"
                           zFract="0.38981233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24702"
                           xFract="0.50320142"
                           y3="4.24378"
                           yFract="0.50281754"
                           z3="6.3546"
                           zFract="0.2859856"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.29052"
                           xFract="0.74532227"
                           y3="4.20465"
                           yFract="0.49818128"
                           z3="4.27501"
                           zFract="0.19239469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0299"
                           xFract="-0.00354265"
                           y3="6.3215"
                           yFract="0.74899289"
                           z3="4.19659"
                           zFract="0.18886544"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20418"
                           xFract="0.49812559"
                           y3="2.11195"
                           yFract="0.25023104"
                           z3="4.24876"
                           zFract="0.19121332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20383"
                           xFract="0.49808412"
                           y3="6.32159"
                           yFract="0.74900355"
                           z3="4.27252"
                           zFract="0.19228263"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24222"
                           xFract="0.5026327"
                           y3="6.29168"
                           yFract="0.74545972"
                           z3="8.55544"
                           zFract="0.3850333"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36982"
                           xFract="0.75471801"
                           y3="0.00342"
                           yFract="0.00040521"
                           z3="8.50772"
                           zFract="0.38288569"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08064"
                           xFract="0.24652133"
                           y3="-0.00824"
                           yFract="-0.0009763"
                           z3="8.52764"
                           zFract="0.38378218"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25805"
                           xFract="0.50450829"
                           y3="2.16961"
                           yFract="0.2570628"
                           z3="8.53314"
                           zFract="0.3840297"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13712"
                           xFract="0.25321327"
                           y3="2.11681"
                           yFract="0.25080687"
                           z3="6.3905"
                           zFract="0.28760126"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00524"
                           xFract="-0.00062085"
                           y3="-0.02659"
                           yFract="-0.00315047"
                           z3="6.39339"
                           zFract="0.28773132"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32196"
                           xFract="0.74904739"
                           y3="6.32911"
                           yFract="0.74989455"
                           z3="6.41447"
                           zFract="0.28868002"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11195"
                           xFract="0.25023104"
                           y3="0.00026"
                           yFract="0.00003081"
                           z3="4.2724"
                           zFract="0.19227723"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.05037"
                           xFract="-0.00596801"
                           y3="2.14958"
                           yFract="0.25468957"
                           z3="6.3650"
                           zFract="0.28645365"/>
                     <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="2.0958"
                           xFract="0.24831754"
                           y3="-0.0148"
                           yFract="-0.00175355"
                           z3="6.40767"
                           zFract="0.28837399"/>
                     <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="-0.04542"
                           xFract="-0.00538152"
                           y3="-0.0150"
                           yFract="-0.00177725"
                           z3="4.18494"
                           zFract="0.18834113"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0077"
                           xFract="-0.00091232"
                           y3="0.13324"
                           yFract="0.01578673"
                           z3="8.56352"
                           zFract="0.38539694"/>
                     <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="2.01403"
                           xFract="0.23862915"
                           y3="2.13507"
                           yFract="0.25297038"
                           z3="4.30595"
                           zFract="0.19378713"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04016"
                           xFract="0.24172512"
                           y3="2.13128"
                           yFract="0.25252133"
                           z3="8.52179"
                           zFract="0.3835189"/>
                     <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"
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                           x3="4.28541"
                           xFract="0.50775"
                           y3="1.9678"
                           yFract="0.23315166"
                           z3="6.45979"
                           zFract="0.29071962"/>
                     <atom elementType="O"
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                           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="0.75108175"
                           y3="0.02107"
                           yFract="0.00249645"
                           z3="6.36427"
                           zFract="0.28642079"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49973815"
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                           yFract="0.01156754"
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                           zFract="0.19988929"/>
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                           xFract="0.5025391"
                           y3="0.02791"
                           yFract="0.00330687"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.75600237"
                           y3="2.09116"
                           yFract="0.24776777"
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                           id="a60"
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                           xFract="0.76190758"
                           y3="2.13874"
                           yFract="0.25340521"
                           z3="8.46073"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00173934"
                           y3="6.31625"
                           yFract="0.74837085"
                           z3="6.20938"
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.10714"
                           xFract="0.24966114"
                           y3="4.25342"
                           yFract="0.50395972"
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                           zFract="0.28712916"/>
                     <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"/>
                     <atom elementType="O"
                           id="a66"
                           x3="-0.00095"
                           xFract="-0.00011256"
                           y3="4.2408"
                           yFract="0.50246445"
                           z3="4.25264"
                           zFract="0.19138794"/>
                     <atom elementType="O"
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                           xFract="0.00085308"
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                           yFract="0.4904372"
                           z3="8.47839"
                           zFract="0.38156571"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.26686374"
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                           yFract="0.74768365"
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                           xFract="0.23988626"
                           y3="6.33005"
                           yFract="0.75000592"
                           z3="8.57452"
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a77" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
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                     <bond atomRefs2="a40 a68" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22724"
                           xFract="0.50085782"
                           y3="0.02349"
                           yFract="0.00278318"
                           z3="6.45825"
                           zFract="0.29065032"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33734"
                           xFract="0.75086967"
                           y3="2.12157"
                           yFract="0.25137085"
                           z3="6.38501"
                           zFract="0.28735419"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.35777"
                           xFract="0.75329028"
                           y3="4.22243"
                           yFract="0.50028791"
                           z3="8.5311"
                           zFract="0.38393789"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.0952"
                           xFract="0.24824645"
                           y3="6.33301"
                           yFract="0.75035664"
                           z3="6.4145"
                           zFract="0.28868137"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00494"
                           xFract="0.00058531"
                           y3="2.14208"
                           yFract="0.25380095"
                           z3="8.46774"
                           zFract="0.38108641"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="-0.03589"
                           xFract="-0.00425237"
                           y3="4.25964"
                           yFract="0.50469668"
                           z3="6.3786"
                           zFract="0.28706571"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11237"
                           xFract="0.25028081"
                           y3="4.22423"
                           yFract="0.50050118"
                           z3="4.26635"
                           zFract="0.19200495"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09792"
                           xFract="0.24856872"
                           y3="4.23712"
                           yFract="0.50202844"
                           z3="8.45496"
                           zFract="0.38051125"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.27905"
                           xFract="0.74396327"
                           y3="-0.00364"
                           yFract="-0.00043128"
                           z3="4.25368"
                           zFract="0.19143474"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.02288"
                           xFract="-0.0027109"
                           y3="2.12803"
                           yFract="0.25213626"
                           z3="4.23501"
                           zFract="0.19059451"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00004"
                           xFract="0.00000474"
                           y3="6.30913"
                           yFract="0.74752725"
                           z3="8.66536"
                           zFract="0.3899802"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.24476"
                           xFract="0.50293365"
                           y3="4.24314"
                           yFract="0.50274171"
                           z3="6.35789"
                           zFract="0.28613366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.28955"
                           xFract="0.74520735"
                           y3="4.20452"
                           yFract="0.49816588"
                           z3="4.27597"
                           zFract="0.19243789"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02787"
                           xFract="-0.00330213"
                           y3="6.32307"
                           yFract="0.74917891"
                           z3="4.19991"
                           zFract="0.18901485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20472"
                           xFract="0.49818957"
                           y3="2.11312"
                           yFract="0.25036967"
                           z3="4.2528"
                           zFract="0.19139514"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20661"
                           xFract="0.49841351"
                           y3="6.32316"
                           yFract="0.74918957"
                           z3="4.27434"
                           zFract="0.19236454"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.24161"
                           xFract="0.50256043"
                           y3="6.28948"
                           yFract="0.74519905"
                           z3="8.55896"
                           zFract="0.38519172"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.36964"
                           xFract="0.75469668"
                           y3="0.00562"
                           yFract="0.00066588"
                           z3="8.51328"
                           zFract="0.38313591"/>
                     <atom elementType="Zn"
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                           x3="2.0803"
                           xFract="0.24648104"
                           y3="-0.00789"
                           yFract="-0.00093483"
                           z3="8.53332"
                           zFract="0.3840378"/>
                     <atom elementType="Zn"
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                           x3="4.25747"
                           xFract="0.50443957"
                           y3="2.17369"
                           yFract="0.25754621"
                           z3="8.53963"
                           zFract="0.38432178"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13812"
                           xFract="0.25333175"
                           y3="2.11979"
                           yFract="0.25115995"
                           z3="6.39532"
                           zFract="0.28781818"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00585"
                           xFract="-0.00069313"
                           y3="-0.02618"
                           yFract="-0.0031019"
                           z3="6.39589"
                           zFract="0.28784383"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32364"
                           xFract="0.74924645"
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a14 a66" order="S"/>
                     <bond atomRefs2="a14 a64" order="S"/>
                     <bond atomRefs2="a14 a69" order="S"/>
                     <bond atomRefs2="a14 a63" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a49" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a76" order="S"/>
                     <bond atomRefs2="a15 a71" order="S"/>
                     <bond atomRefs2="a15 a73" order="S"/>
                     <bond atomRefs2="a15 a76" order="S"/>
                     <bond atomRefs2="a15 a75" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a51" order="S"/>
                     <bond atomRefs2="a15 a63" order="S"/>
                     <bond atomRefs2="a16 a61" order="S"/>
                     <bond atomRefs2="a16 a68" order="S"/>
                     <bond atomRefs2="a16 a65" order="S"/>
                     <bond atomRefs2="a17 a67" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a50" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a19 a46" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a48" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a73" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a77" order="S"/>
                     <bond atomRefs2="a31 a80" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a52" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a37 a47" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a46" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a46" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a68" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">-0.001 0.008 0.003 0.004 0.005 -0.001 0.003 0.008 0.001 0.009 0.001 0.005 0.001 0.001 0.001 0.004 0.002 0.001 0.001 0.005 -0.001 0.003 -0.001 -0.000 0.001 0.001 -0.001 0.002 0.002 -0.009 -0.002 -0.001 0.006 -0.001 0.002 0.008 0.006 0.009 0.001 0.014 0.010 0.010 0.005 0.010 0.008 -0.002 0.002 0.007 -0.000 0.002 -0.001 0.007 -0.003 0.010 0.008 0.004 0.003 0.006 0.006 0.010 0.003 0.002 0.006 0.005 0.013 0.003 0.006 0.009 0.004 0.003 0.002 0.005 0.008 0.011 0.009 0.008 0.005 0.006 0.000 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.002 0.008 -0.001 0.011 0.008 -0.003 0.014 0.007 0.000 0.007 0.001 0.005 0.002 0.002 0.001 0.004 0.002 0.002 0.002 0.006 -0.001 0.001 -0.001 -0.000 0.001 0.002 0.003 0.000 -0.002 0.004 -0.003 0.004 0.006 0.000 0.004 0.009 0.007 0.010 0.003 0.012 0.118 0.163 0.077 0.113 0.098 -0.045 -0.001 0.049 -0.005 0.028 -0.049 0.067 -0.082 0.121 0.089 0.060 0.033 0.038 0.051 0.118 0.015 -0.057 0.085 0.076 0.175 0.039 0.039 0.097 0.015 0.039 0.067 0.023 0.164 0.198 0.096 0.142 0.070 0.032 -0.041 0.020</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.531 1.467 0.904 1.421 1.416 1.324 1.447 1.493 1.470 1.000 0.000 0.002 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.002 -0.127 -0.286 0.247 -0.180 -0.257 -0.457 0.516 -0.527 0.370 -0.175 -0.005 0.013 0.005 0.001 0.002 0.008 0.010 0.008 0.007 0.008 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">1.529 1.484 0.905 1.436 1.429 1.320 1.463 1.508 1.471 1.016 0.002 0.012 0.003 0.003 0.002 0.009 0.005 0.004 0.003 0.012 -0.129 -0.282 0.246 -0.181 -0.255 -0.454 0.518 -0.524 0.371 -0.180 -0.011 0.015 0.016 -0.000 0.008 0.025 0.023 0.027 0.011 0.034 0.127 0.173 0.083 0.123 0.107 -0.047 0.001 0.056 -0.005 0.030 -0.051 0.074 -0.084 0.131 0.097 0.064 0.035 0.045 0.056 0.128 0.017 -0.055 0.091 0.081 0.189 0.042 0.045 0.106 0.019 0.042 0.069 0.028 0.172 0.209 0.105 0.150 0.075 0.038 -0.041 0.023</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.312</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.470</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.661</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.442</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.81166716</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.80740797</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-421.80953756</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5006</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2936407E-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="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.22439"
                        xFract="0.50052014"
                        y3="0.02342"
                        yFract="0.00277488"
                        z3="6.46283"
                        zFract="0.29085644"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.33994"
                        xFract="0.75117773"
                        y3="2.12338"
                        yFract="0.25158531"
                        z3="6.38936"
                        zFract="0.28754995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.35657"
                        xFract="0.7531481"
                        y3="4.22461"
                        yFract="0.50054621"
                        z3="8.53385"
                        zFract="0.38406166"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.09558"
                        xFract="0.24829147"
                        y3="6.33619"
                        yFract="0.75073341"
                        z3="6.41777"
                        zFract="0.28882853"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.00689"
                        xFract="0.00081635"
                        y3="2.14386"
                        yFract="0.25401185"
                        z3="8.47156"
                        zFract="0.38125833"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="-0.03679"
                        xFract="-0.004359"
                        y3="4.25813"
                        yFract="0.50451777"
                        z3="6.38372"
                        zFract="0.28729613"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.11288"
                        xFract="0.25034123"
                        y3="4.22703"
                        yFract="0.50083294"
                        z3="4.26634"
                        zFract="0.1920045"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.09802"
                        xFract="0.24858057"
                        y3="4.23815"
                        yFract="0.50215047"
                        z3="8.45881"
                        zFract="0.38068452"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.2793"
                        xFract="0.74399289"
                        y3="-0.00372"
                        yFract="-0.00044076"
                        z3="4.25424"
                        zFract="0.19145995"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="-0.02306"
                        xFract="-0.00273223"
                        y3="2.12684"
                        yFract="0.25199526"
                        z3="4.23865"
                        zFract="0.19075833"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.00051"
                        xFract="-0.00006043"
                        y3="6.31098"
                        yFract="0.74774645"
                        z3="8.66768"
                        zFract="0.39008461"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.24333"
                        xFract="0.50276422"
                        y3="4.24348"
                        yFract="0.50278199"
                        z3="6.36072"
                        zFract="0.28626103"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.29128"
                        xFract="0.74541232"
                        y3="4.20591"
                        yFract="0.49833057"
                        z3="4.27733"
                        zFract="0.1924991"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-0.0273"
                        xFract="-0.0032346"
                        y3="6.32192"
                        yFract="0.74904265"
                        z3="4.20134"
                        zFract="0.18907921"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.20349"
                        xFract="0.49804384"
                        y3="2.11307"
                        yFract="0.25036374"
                        z3="4.25587"
                        zFract="0.1915333"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2047"
                        xFract="0.4981872"
                        y3="6.3245"
                        yFract="0.74934834"
                        z3="4.27662"
                        zFract="0.19246715"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="4.24024"
                        xFract="0.5023981"
                        y3="6.29119"
                        yFract="0.74540166"
                        z3="8.56221"
                        zFract="0.38533798"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3680"
                        xFract="0.75450237"
                        y3="0.00744"
                        yFract="0.00088152"
                        z3="8.51809"
                        zFract="0.38335239"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.08106"
                        xFract="0.24657109"
                        y3="-0.00711"
                        yFract="-0.00084242"
                        z3="8.53805"
                        zFract="0.38425068"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.25612"
                        xFract="0.50427962"
                        y3="2.17383"
                        yFract="0.2575628"
                        z3="8.54475"
                        zFract="0.38455221"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.13626"
                        xFract="0.25311137"
                        y3="2.12098"
                        yFract="0.25130095"
                        z3="6.39932"
                        zFract="0.2879982"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="-0.00324"
                        xFract="-0.00038389"
                        y3="-0.02358"
                        yFract="-0.00279384"
                        z3="6.39975"
                        zFract="0.28801755"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.32576"
                        xFract="0.74949763"
                        y3="6.3303"
                        yFract="0.75003555"
                        z3="6.41857"
                        zFract="0.28886454"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.11427"
                        xFract="0.25050592"
                        y3="-0.00198"
                        yFract="-0.0002346"
                        z3="4.27678"
                        zFract="0.19247435"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <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="-0.0494"
                        xFract="-0.00585308"
                        y3="2.15434"
                        yFract="0.25525355"
                        z3="6.36931"
                        zFract="0.28664761"/>
                  <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"
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   </module>
</module>
