<?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">6.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">16May21 (build Jun 30 2023 17:28:47) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a24"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a32"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="2.109789"
                        zFract="0.09495"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a66" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
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                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a65" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
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                  <bond atomRefs2="a40 a42" order="S"/>
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                  <bond atomRefs2="a40 a50" order="S"/>
                  <bond atomRefs2="a40 a67" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
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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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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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         <module dictRef="cc:calculation" id="calculation">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a2"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a22"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
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                     <bond atomRefs2="a17 a80" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a27 a76" order="S"/>
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                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
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                     <bond atomRefs2="a29 a76" order="S"/>
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                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.22457"
                           xFract="0.50054147"
                           y3="6.32623"
                           yFract="0.74955332"
                           z3="4.22716"
                           zFract="0.19024122"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3263"
                           xFract="0.74956161"
                           y3="4.24142"
                           yFract="0.50253791"
                           z3="8.42306"
                           zFract="0.37907561"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20279"
                           xFract="0.4979609"
                           y3="-0.02297"
                           yFract="-0.00272156"
                           z3="6.3553"
                           zFract="0.2860171"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10565"
                           xFract="0.2494846"
                           y3="0.00076"
                           yFract="0.00009005"
                           z3="4.24552"
                           zFract="0.19106751"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1048"
                           xFract="0.24938389"
                           y3="4.22349"
                           yFract="0.50041351"
                           z3="4.25862"
                           zFract="0.19165707"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21528"
                           xFract="0.49944076"
                           y3="2.12482"
                           yFract="0.25175592"
                           z3="4.22328"
                           zFract="0.19006661"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22748"
                           xFract="0.50088626"
                           y3="2.10764"
                           yFract="0.24972038"
                           z3="8.39612"
                           zFract="0.37786319"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11097"
                           xFract="0.25011493"
                           y3="4.25557"
                           yFract="0.50421445"
                           z3="8.41452"
                           zFract="0.37869127"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00668"
                           xFract="-0.00079147"
                           y3="4.23057"
                           yFract="0.50125237"
                           z3="6.3355"
                           zFract="0.28512601"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31264"
                           xFract="0.74794313"
                           y3="6.31485"
                           yFract="0.74820498"
                           z3="6.34432"
                           zFract="0.28552295"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33365"
                           xFract="0.75043246"
                           y3="0.00411"
                           yFract="0.00048697"
                           z3="4.23776"
                           zFract="0.19071827"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00431"
                           xFract="-0.00051066"
                           y3="2.10961"
                           yFract="0.24995379"
                           z3="4.20936"
                           zFract="0.18944014"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11214"
                           xFract="0.25025355"
                           y3="-0.02032"
                           yFract="-0.00240758"
                           z3="8.5356"
                           zFract="0.38414041"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11354"
                           xFract="0.25041943"
                           y3="6.33831"
                           yFract="0.7509846"
                           z3="6.36924"
                           zFract="0.28664446"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21813"
                           xFract="0.49977844"
                           y3="6.32231"
                           yFract="0.74908886"
                           z3="8.51953"
                           zFract="0.38341719"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00991"
                           xFract="0.00117417"
                           y3="6.32459"
                           yFract="0.749359"
                           z3="8.51732"
                           zFract="0.38331773"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22751"
                           xFract="0.50088981"
                           y3="4.23744"
                           yFract="0.50206635"
                           z3="6.35187"
                           zFract="0.28586274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32783"
                           xFract="0.74974289"
                           y3="4.21703"
                           yFract="0.4996481"
                           z3="4.22649"
                           zFract="0.19021107"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33465"
                           xFract="0.75055095"
                           y3="-0.02529"
                           yFract="-0.00299645"
                           z3="8.45895"
                           zFract="0.38069082"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00166"
                           xFract="-0.00019668"
                           y3="6.32887"
                           yFract="0.74986611"
                           z3="4.23597"
                           zFract="0.19063771"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02052"
                           xFract="0.00243128"
                           y3="-0.01636"
                           yFract="-0.00193839"
                           z3="6.35939"
                           zFract="0.28620117"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="2.09615"
                           yFract="0.248359"
                           z3="6.33687"
                           zFract="0.28518767"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33038"
                           xFract="0.75004502"
                           y3="2.12291"
                           yFract="0.25152962"
                           z3="6.32234"
                           zFract="0.28453375"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.0014"
                           xFract="-0.00016588"
                           y3="2.10828"
                           yFract="0.24979621"
                           z3="8.46717"
                           zFract="0.38106076"/>
                     <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="0.00724"
                           xFract="0.00085782"
                           y3="2.1472"
                           yFract="0.25440758"
                           z3="6.30714"
                           zFract="0.28384968"/>
                     <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="2.17491"
                           xFract="0.25769076"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="6.18755"
                           zFract="0.2784676"/>
                     <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="0.01425"
                           xFract="0.00168839"
                           y3="-0.01976"
                           yFract="-0.00234123"
                           z3="4.16929"
                           zFract="0.18763681"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00056"
                           xFract="-0.00006635"
                           y3="-0.00737"
                           yFract="-0.00087322"
                           z3="8.4752"
                           zFract="0.38142214"/>
                     <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="2.15604"
                           xFract="0.25545498"
                           y3="2.11623"
                           yFract="0.25073815"
                           z3="4.21804"
                           zFract="0.18983078"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13485"
                           xFract="0.25294431"
                           y3="2.12156"
                           yFract="0.25136967"
                           z3="8.50112"
                           zFract="0.38258866"/>
                     <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="4.21298"
                           xFract="0.49916825"
                           y3="2.04777"
                           yFract="0.24262678"
                           z3="6.3135"
                           zFract="0.28413591"/>
                     <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="6.27725"
                           xFract="0.74375"
                           y3="-0.04652"
                           yFract="-0.00551185"
                           z3="6.26651"
                           zFract="0.28202115"/>
                     <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="4.20803"
                           xFract="0.49858175"
                           y3="0.00309"
                           yFract="0.00036611"
                           z3="4.27066"
                           zFract="0.19219892"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21535"
                           xFract="0.49944905"
                           y3="0.00697"
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                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a76" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24605"
                           xFract="0.50308649"
                           y3="6.35067"
                           yFract="0.75244905"
                           z3="4.16626"
                           zFract="0.18750045"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32204"
                           xFract="0.74905687"
                           y3="4.24604"
                           yFract="0.50308531"
                           z3="8.44602"
                           zFract="0.38010891"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22305"
                           xFract="0.50036137"
                           y3="-0.03186"
                           yFract="-0.00377488"
                           z3="6.30211"
                           zFract="0.28362331"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1156"
                           xFract="0.25066351"
                           y3="0.00818"
                           yFract="0.00096919"
                           z3="4.14974"
                           zFract="0.18675698"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09776"
                           xFract="0.24854976"
                           y3="4.21787"
                           yFract="0.49974763"
                           z3="4.25769"
                           zFract="0.19161521"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21403"
                           xFract="0.49929265"
                           y3="2.1176"
                           yFract="0.25090047"
                           z3="4.21263"
                           zFract="0.18958731"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22927"
                           xFract="0.50109834"
                           y3="2.1161"
                           yFract="0.25072275"
                           z3="8.3762"
                           zFract="0.3769667"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12083"
                           xFract="0.25128318"
                           y3="4.26072"
                           yFract="0.50482464"
                           z3="8.39775"
                           zFract="0.37793654"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01122"
                           xFract="-0.00132938"
                           y3="4.25904"
                           yFract="0.50462559"
                           z3="6.33582"
                           zFract="0.28514041"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31066"
                           xFract="0.74770853"
                           y3="6.33081"
                           yFract="0.75009597"
                           z3="6.3292"
                           zFract="0.28484248"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31855"
                           xFract="0.74864336"
                           y3="0.01129"
                           yFract="0.00133768"
                           z3="4.22109"
                           zFract="0.18996805"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02097"
                           xFract="-0.0024846"
                           y3="2.11439"
                           yFract="0.25052014"
                           z3="4.18519"
                           zFract="0.18835239"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12265"
                           xFract="0.25149882"
                           y3="-0.01577"
                           yFract="-0.00186848"
                           z3="8.61984"
                           zFract="0.38793159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10103"
                           xFract="0.2489372"
                           y3="6.3458"
                           yFract="0.75187204"
                           z3="6.40127"
                           zFract="0.28808596"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22382"
                           xFract="0.50045261"
                           y3="6.30458"
                           yFract="0.74698815"
                           z3="8.5777"
                           zFract="0.3860351"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00441"
                           xFract="0.00052251"
                           y3="6.30462"
                           yFract="0.74699289"
                           z3="8.57712"
                           zFract="0.386009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22565"
                           xFract="0.50066943"
                           y3="4.26483"
                           yFract="0.50531161"
                           z3="6.36873"
                           zFract="0.28662151"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32961"
                           xFract="0.74995379"
                           y3="4.21497"
                           yFract="0.49940403"
                           z3="4.22595"
                           zFract="0.19018677"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32996"
                           xFract="0.74999526"
                           y3="-0.04183"
                           yFract="-0.00495616"
                           z3="8.45004"
                           zFract="0.38028983"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0105"
                           xFract="-0.00124408"
                           y3="6.3295"
                           yFract="0.74994076"
                           z3="4.20396"
                           zFract="0.18919712"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02867"
                           xFract="0.00339692"
                           y3="-0.06104"
                           yFract="-0.00723223"
                           z3="6.38729"
                           zFract="0.2874568"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11067"
                           xFract="0.25007938"
                           y3="2.08888"
                           yFract="0.24749763"
                           z3="6.3658"
                           zFract="0.28648965"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32621"
                           xFract="0.74955095"
                           y3="2.11506"
                           yFract="0.25059953"
                           z3="6.30225"
                           zFract="0.28362961"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00124"
                           xFract="0.00014692"
                           y3="2.12624"
                           yFract="0.25192417"
                           z3="8.5066"
                           zFract="0.38283528"/>
                     <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="-0.00787"
                           xFract="-0.00093246"
                           y3="2.11834"
                           yFract="0.25098815"
                           z3="6.2850"
                           zFract="0.28285329"/>
                     <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="2.18779"
                           xFract="0.25921682"
                           y3="-0.02065"
                           yFract="-0.00244668"
                           z3="6.18288"
                           zFract="0.27825743"/>
                     <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="0.04009"
                           xFract="0.00475"
                           y3="-0.01996"
                           yFract="-0.00236493"
                           z3="4.15549"
                           zFract="0.18701575"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00022"
                           xFract="-0.00002607"
                           y3="-0.00503"
                           yFract="-0.00059597"
                           z3="8.4901"
                           zFract="0.38209271"/>
                     <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="2.19977"
                           xFract="0.26063626"
                           y3="2.13286"
                           yFract="0.25270853"
                           z3="4.21495"
                           zFract="0.18969172"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12846"
                           xFract="0.2521872"
                           y3="2.11053"
                           yFract="0.2500628"
                           z3="8.53237"
                           zFract="0.38399505"/>
                     <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="4.22799"
                           xFract="0.50094668"
                           y3="1.99454"
                           yFract="0.23631991"
                           z3="6.33923"
                           zFract="0.28529388"/>
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                           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="0.74352962"
                           y3="-0.02456"
                           yFract="-0.00290995"
                           z3="6.3218"
                           zFract="0.28450945"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49509005"
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                           xFract="0.49880095"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.73715284"
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                           xFract="0.7492654"
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                           yFract="0.2523436"
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                           zFract="0.09495005"/>
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                           xFract="-0.01037085"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24797038"
                           y3="4.23054"
                           yFract="0.50124882"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.01225237"
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                           yFract="0.50091943"
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                           zFract="0.18871827"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                           xFract="0.50625948"
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                           xFract="0.7500"
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
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                     <bond atomRefs2="a34 a41" order="S"/>
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           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="4.24193"
                           xFract="0.50259834"
                           y3="6.34599"
                           yFract="0.75189455"
                           z3="4.17793"
                           zFract="0.18802565"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32286"
                           xFract="0.74915403"
                           y3="4.24515"
                           yFract="0.50297986"
                           z3="8.44162"
                           zFract="0.37991089"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21917"
                           xFract="0.49990166"
                           y3="-0.03015"
                           yFract="-0.00357227"
                           z3="6.3123"
                           zFract="0.28408191"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1137"
                           xFract="0.25043839"
                           y3="0.00676"
                           yFract="0.00080095"
                           z3="4.16809"
                           zFract="0.18758281"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09911"
                           xFract="0.24870972"
                           y3="4.21895"
                           yFract="0.49987559"
                           z3="4.25787"
                           zFract="0.19162331"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21427"
                           xFract="0.49932109"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="4.21467"
                           zFract="0.18967912"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.22892"
                           xFract="0.50105687"
                           y3="2.11448"
                           yFract="0.25053081"
                           z3="8.38002"
                           zFract="0.37713861"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11894"
                           xFract="0.25105924"
                           y3="4.25973"
                           yFract="0.50470735"
                           z3="8.40096"
                           zFract="0.37808101"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01035"
                           xFract="-0.0012263"
                           y3="4.25359"
                           yFract="0.50397986"
                           z3="6.33576"
                           zFract="0.28513771"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31104"
                           xFract="0.74775355"
                           y3="6.32775"
                           yFract="0.74973341"
                           z3="6.33209"
                           zFract="0.28497255"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32144"
                           xFract="0.74898578"
                           y3="0.00992"
                           yFract="0.00117536"
                           z3="4.22428"
                           zFract="0.19011161"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01778"
                           xFract="-0.00210664"
                           y3="2.11347"
                           yFract="0.25041114"
                           z3="4.18982"
                           zFract="0.18856076"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12064"
                           xFract="0.25126066"
                           y3="-0.01664"
                           yFract="-0.00197156"
                           z3="8.6037"
                           zFract="0.38720522"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10342"
                           xFract="0.24922038"
                           y3="6.34436"
                           yFract="0.75170142"
                           z3="6.39514"
                           zFract="0.28781008"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22273"
                           xFract="0.50032346"
                           y3="6.30798"
                           yFract="0.747391"
                           z3="8.56656"
                           zFract="0.38553375"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00546"
                           xFract="0.00064692"
                           y3="6.30845"
                           yFract="0.74744668"
                           z3="8.56566"
                           zFract="0.38549325"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22601"
                           xFract="0.50071209"
                           y3="4.25958"
                           yFract="0.50468957"
                           z3="6.3655"
                           zFract="0.28647615"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32927"
                           xFract="0.74991351"
                           y3="4.21537"
                           yFract="0.49945142"
                           z3="4.22605"
                           zFract="0.19019127"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33086"
                           xFract="0.7501019"
                           y3="-0.03866"
                           yFract="-0.00458057"
                           z3="8.45175"
                           zFract="0.38036679"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00881"
                           xFract="-0.00104384"
                           y3="6.32938"
                           yFract="0.74992654"
                           z3="4.21009"
                           zFract="0.189473"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02711"
                           xFract="0.00321209"
                           y3="-0.05248"
                           yFract="-0.00621801"
                           z3="6.38195"
                           zFract="0.28721647"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11043"
                           xFract="0.25005095"
                           y3="2.09027"
                           yFract="0.24766232"
                           z3="6.36026"
                           zFract="0.28624032"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32701"
                           xFract="0.74964573"
                           y3="2.11657"
                           yFract="0.25077844"
                           z3="6.3061"
                           zFract="0.28380288"/>
                     <atom elementType="Zn"
                           id="a40"
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                     <bond atomRefs2="a17 a79" order="S"/>
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                     <bond atomRefs2="a17 a74" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a69" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
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                     <bond atomRefs2="a25 a67" order="S"/>
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                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
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                     <bond atomRefs2="a27 a74" order="S"/>
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                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
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                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.23496"
                           xFract="0.50177251"
                           y3="6.34573"
                           yFract="0.75186374"
                           z3="4.15487"
                           zFract="0.18698785"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32425"
                           xFract="0.74931872"
                           y3="4.23562"
                           yFract="0.50185071"
                           z3="8.45226"
                           zFract="0.38038974"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20873"
                           xFract="0.49866469"
                           y3="-0.02784"
                           yFract="-0.00329858"
                           z3="6.30754"
                           zFract="0.28386769"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11348"
                           xFract="0.25041232"
                           y3="0.01289"
                           yFract="0.00152725"
                           z3="4.19079"
                           zFract="0.18860441"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12152"
                           xFract="0.25136493"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="4.24847"
                           zFract="0.19120027"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.20962"
                           xFract="0.49877014"
                           y3="2.12483"
                           yFract="0.25175711"
                           z3="4.21794"
                           zFract="0.18982628"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2405"
                           xFract="0.50242891"
                           y3="2.10837"
                           yFract="0.24980687"
                           z3="8.39275"
                           zFract="0.37771152"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12242"
                           xFract="0.25147156"
                           y3="4.25967"
                           yFract="0.50470024"
                           z3="8.41233"
                           zFract="0.37859271"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01573"
                           xFract="-0.00186374"
                           y3="4.2547"
                           yFract="0.50411137"
                           z3="6.33769"
                           zFract="0.28522457"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30264"
                           xFract="0.74675829"
                           y3="6.32763"
                           yFract="0.74971919"
                           z3="6.33377"
                           zFract="0.28504815"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32125"
                           xFract="0.74896327"
                           y3="0.01721"
                           yFract="0.0020391"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02261"
                           xFract="-0.00267891"
                           y3="2.10882"
                           yFract="0.24986019"
                           z3="4.19415"
                           zFract="0.18875563"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12525"
                           xFract="0.25180687"
                           y3="-0.00793"
                           yFract="-0.00093957"
                           z3="8.62954"
                           zFract="0.38836814"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10372"
                           xFract="0.24925592"
                           y3="6.36077"
                           yFract="0.75364573"
                           z3="6.40717"
                           zFract="0.28835149"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2251"
                           xFract="0.50060427"
                           y3="6.30912"
                           yFract="0.74752607"
                           z3="8.5826"
                           zFract="0.38625563"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00337"
                           xFract="-0.00039929"
                           y3="6.30639"
                           yFract="0.74720261"
                           z3="8.59381"
                           zFract="0.38676013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22633"
                           xFract="0.50075"
                           y3="4.28093"
                           yFract="0.50721919"
                           z3="6.36308"
                           zFract="0.28636724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3233"
                           xFract="0.74920616"
                           y3="4.20609"
                           yFract="0.4983519"
                           z3="4.22251"
                           zFract="0.19003195"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3279"
                           xFract="0.74975118"
                           y3="-0.0340"
                           yFract="-0.00402844"
                           z3="8.45423"
                           zFract="0.3804784"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00355"
                           xFract="-0.00042062"
                           y3="6.33104"
                           yFract="0.75012322"
                           z3="4.20249"
                           zFract="0.18913096"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.04756"
                           xFract="0.00563507"
                           y3="-0.05778"
                           yFract="-0.00684597"
                           z3="6.39746"
                           zFract="0.28791449"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10048"
                           xFract="0.24887204"
                           y3="2.06925"
                           yFract="0.2451718"
                           z3="6.36463"
                           zFract="0.28643699"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3372"
                           xFract="0.75085308"
                           y3="2.11464"
                           yFract="0.25054976"
                           z3="6.30817"
                           zFract="0.28389604"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.00936"
                           xFract="-0.001109"
                           y3="2.12589"
                           yFract="0.2518827"
                           z3="8.51176"
                           zFract="0.38306751"/>
                     <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="-0.00027"
                           xFract="-0.00003199"
                           y3="2.10748"
                           yFract="0.24970142"
                           z3="6.27106"
                           zFract="0.28222592"/>
                     <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="2.18109"
                           xFract="0.25842299"
                           y3="-0.03192"
                           yFract="-0.00378199"
                           z3="6.17172"
                           zFract="0.27775518"/>
                     <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="0.03636"
                           xFract="0.00430806"
                           y3="-0.01904"
                           yFract="-0.00225592"
                           z3="4.15781"
                           zFract="0.18712016"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00689"
                           xFract="0.00081635"
                           y3="-0.00921"
                           yFract="-0.00109123"
                           z3="8.5001"
                           zFract="0.38254275"/>
                     <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="2.20366"
                           xFract="0.26109716"
                           y3="2.13954"
                           yFract="0.2535"
                           z3="4.2251"
                           zFract="0.19014851"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12431"
                           xFract="0.2516955"
                           y3="2.10957"
                           yFract="0.24994905"
                           z3="8.53339"
                           zFract="0.38404095"/>
                     <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="4.21936"
                           xFract="0.49992417"
                           y3="1.98057"
                           yFract="0.23466469"
                           z3="6.34157"
                           zFract="0.28539919"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.28452"
                           xFract="0.74461137"
                           y3="-0.0188"
                           yFract="-0.00222749"
                           z3="6.31262"
                           zFract="0.28409631"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.18658"
                           xFract="0.49604028"
                           y3="0.00733"
                           yFract="0.00086848"
                           z3="4.26554"
                           zFract="0.1919685"/>
                     <atom elementType="O"
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                           x3="4.20695"
                           xFract="0.49845379"
                           y3="-0.0403"
                           yFract="-0.00477488"
                           z3="8.38322"
                           zFract="0.37728263"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.25039"
                           xFract="0.50360071"
                           y3="6.35067"
                           yFract="0.75244905"
                           z3="4.15581"
                           zFract="0.18703015"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32364"
                           xFract="0.74924645"
                           y3="4.23736"
                           yFract="0.50205687"
                           z3="8.45292"
                           zFract="0.38041944"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21925"
                           xFract="0.49991114"
                           y3="-0.03373"
                           yFract="-0.00399645"
                           z3="6.3034"
                           zFract="0.28368137"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11165"
                           xFract="0.2501955"
                           y3="0.01365"
                           yFract="0.0016173"
                           z3="4.19802"
                           zFract="0.18892979"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12351"
                           xFract="0.25160071"
                           y3="4.21519"
                           yFract="0.49943009"
                           z3="4.25791"
                           zFract="0.19162511"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21229"
                           xFract="0.49908649"
                           y3="2.12776"
                           yFract="0.25210427"
                           z3="4.22477"
                           zFract="0.19013366"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24233"
                           xFract="0.50264573"
                           y3="2.10491"
                           yFract="0.24939692"
                           z3="8.39691"
                           zFract="0.37789874"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12253"
                           xFract="0.2514846"
                           y3="4.26022"
                           yFract="0.5047654"
                           z3="8.42487"
                           zFract="0.37915707"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01274"
                           xFract="-0.00150948"
                           y3="4.25641"
                           yFract="0.50431398"
                           z3="6.33617"
                           zFract="0.28515617"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30023"
                           xFract="0.74647275"
                           y3="6.3297"
                           yFract="0.74996445"
                           z3="6.33681"
                           zFract="0.28518497"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3235"
                           xFract="0.74922986"
                           y3="0.01686"
                           yFract="0.00199763"
                           z3="4.2328"
                           zFract="0.19049505"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02093"
                           xFract="-0.00247986"
                           y3="2.10564"
                           yFract="0.24948341"
                           z3="4.19537"
                           zFract="0.18881053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12375"
                           xFract="0.25162915"
                           y3="-0.00479"
                           yFract="-0.00056754"
                           z3="8.6357"
                           zFract="0.38864536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10671"
                           xFract="0.24961019"
                           y3="6.35881"
                           yFract="0.75341351"
                           z3="6.41475"
                           zFract="0.28869262"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22404"
                           xFract="0.50047867"
                           y3="6.31022"
                           yFract="0.7476564"
                           z3="8.58433"
                           zFract="0.38633348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00869"
                           xFract="-0.00102962"
                           y3="6.30945"
                           yFract="0.74756517"
                           z3="8.60322"
                           zFract="0.38718362"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2210"
                           xFract="0.50011848"
                           y3="4.28854"
                           yFract="0.50812085"
                           z3="6.36286"
                           zFract="0.28635734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31994"
                           xFract="0.74880806"
                           y3="4.20368"
                           yFract="0.49806635"
                           z3="4.21699"
                           zFract="0.18978353"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3311"
                           xFract="0.75013033"
                           y3="-0.03436"
                           yFract="-0.00407109"
                           z3="8.45245"
                           zFract="0.38039829"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00062"
                           xFract="-0.00007346"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="4.20466"
                           zFract="0.18922862"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.04835"
                           xFract="0.00572867"
                           y3="-0.06005"
                           yFract="-0.00711493"
                           z3="6.40742"
                           zFract="0.28836274"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09997"
                           xFract="0.24881161"
                           y3="2.07002"
                           yFract="0.24526303"
                           z3="6.36854"
                           zFract="0.28661296"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33704"
                           xFract="0.75083412"
                           y3="2.1119"
                           yFract="0.25022512"
                           z3="6.31221"
                           zFract="0.28407786"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01139"
                           xFract="-0.00134953"
                           y3="2.12285"
                           yFract="0.25152251"
                           z3="8.51473"
                           zFract="0.38320117"/>
                     <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="0.00954"
                           xFract="0.00113033"
                           y3="2.10924"
                           yFract="0.24990995"
                           z3="6.27002"
                           zFract="0.28217912"/>
                     <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="2.17402"
                           xFract="0.25758531"
                           y3="-0.04776"
                           yFract="-0.00565877"
                           z3="6.17551"
                           zFract="0.27792574"/>
                     <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="0.03379"
                           xFract="0.00400355"
                           y3="-0.01721"
                           yFract="-0.0020391"
                           z3="4.15748"
                           zFract="0.18710531"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01067"
                           xFract="0.00126422"
                           y3="-0.0120"
                           yFract="-0.0014218"
                           z3="8.51129"
                           zFract="0.38304635"/>
                     <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="2.19499"
                           xFract="0.26006991"
                           y3="2.14682"
                           yFract="0.25436256"
                           z3="4.23507"
                           zFract="0.19059721"/>
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                           id="a50"
                           x3="2.12358"
                           xFract="0.251609"
                           y3="2.10697"
                           yFract="0.249641"
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                           zFract="0.38406121"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49853318"
                           y3="1.97545"
                           yFract="0.23405806"
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                           zFract="0.28580153"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="-0.00175118"
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                           zFract="0.28371107"/>
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                           y3="0.0000"
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                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a48" order="S"/>
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="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="4.25388"
                           xFract="0.50401422"
                           y3="6.35179"
                           yFract="0.75258175"
                           z3="4.15603"
                           zFract="0.18704005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32351"
                           xFract="0.74923104"
                           y3="4.23776"
                           yFract="0.50210427"
                           z3="8.45307"
                           zFract="0.38042619"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22164"
                           xFract="0.50019431"
                           y3="-0.03507"
                           yFract="-0.00415521"
                           z3="6.30246"
                           zFract="0.28363906"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11124"
                           xFract="0.25014692"
                           y3="0.01383"
                           yFract="0.00163863"
                           z3="4.19965"
                           zFract="0.18900315"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12396"
                           xFract="0.25165403"
                           y3="4.21527"
                           yFract="0.49943957"
                           z3="4.26005"
                           zFract="0.19172142"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.2129"
                           xFract="0.49915877"
                           y3="2.12842"
                           yFract="0.25218246"
                           z3="4.22631"
                           zFract="0.19020297"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24274"
                           xFract="0.50269431"
                           y3="2.10413"
                           yFract="0.2493045"
                           z3="8.39785"
                           zFract="0.37794104"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12256"
                           xFract="0.25148815"
                           y3="4.26034"
                           yFract="0.50477962"
                           z3="8.42771"
                           zFract="0.37928488"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01206"
                           xFract="-0.00142891"
                           y3="4.2568"
                           yFract="0.50436019"
                           z3="6.33582"
                           zFract="0.28514041"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29968"
                           xFract="0.74640758"
                           y3="6.33016"
                           yFract="0.75001896"
                           z3="6.3375"
                           zFract="0.28521602"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32401"
                           xFract="0.74929028"
                           y3="0.01678"
                           yFract="0.00198815"
                           z3="4.23451"
                           zFract="0.19057201"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02055"
                           xFract="-0.00243483"
                           y3="2.10492"
                           yFract="0.2493981"
                           z3="4.19564"
                           zFract="0.18882268"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12341"
                           xFract="0.25158886"
                           y3="-0.00408"
                           yFract="-0.00048341"
                           z3="8.63709"
                           zFract="0.38870792"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10739"
                           xFract="0.24969076"
                           y3="6.35836"
                           yFract="0.75336019"
                           z3="6.41646"
                           zFract="0.28876958"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2238"
                           xFract="0.50045024"
                           y3="6.31047"
                           yFract="0.74768602"
                           z3="8.58472"
                           zFract="0.38635104"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00989"
                           xFract="-0.0011718"
                           y3="6.31015"
                           yFract="0.7476481"
                           z3="8.60535"
                           zFract="0.38727948"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21979"
                           xFract="0.49997512"
                           y3="4.29026"
                           yFract="0.50832464"
                           z3="6.36282"
                           zFract="0.28635554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31917"
                           xFract="0.74871682"
                           y3="4.20314"
                           yFract="0.49800237"
                           z3="4.21574"
                           zFract="0.18972727"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33182"
                           xFract="0.75021564"
                           y3="-0.03445"
                           yFract="-0.00408175"
                           z3="8.45204"
                           zFract="0.38037984"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00005"
                           xFract="0.00000592"
                           y3="6.32836"
                           yFract="0.74980569"
                           z3="4.20515"
                           zFract="0.18925068"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.04853"
                           xFract="0.00575"
                           y3="-0.06056"
                           yFract="-0.00717536"
                           z3="6.40967"
                           zFract="0.288464"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09986"
                           xFract="0.24879858"
                           y3="2.07019"
                           yFract="0.24528318"
                           z3="6.36943"
                           zFract="0.28665302"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3370"
                           xFract="0.75082938"
                           y3="2.11128"
                           yFract="0.25015166"
                           z3="6.31312"
                           zFract="0.28411881"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01185"
                           xFract="-0.00140403"
                           y3="2.12217"
                           yFract="0.25144194"
                           z3="8.51541"
                           zFract="0.38323177"/>
                     <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="0.01176"
                           xFract="0.00139336"
                           y3="2.10964"
                           yFract="0.24995735"
                           z3="6.26979"
                           zFract="0.28216877"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a64" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a66" order="S"/>
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                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
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                     <bond atomRefs2="a18 a59" order="S"/>
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                     <bond atomRefs2="a19 a78" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24137"
                           xFract="0.50253199"
                           y3="6.35286"
                           yFract="0.75270853"
                           z3="4.14213"
                           zFract="0.18641449"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32311"
                           xFract="0.74918365"
                           y3="4.24044"
                           yFract="0.5024218"
                           z3="8.45108"
                           zFract="0.38033663"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21581"
                           xFract="0.49950355"
                           y3="-0.03246"
                           yFract="-0.00384597"
                           z3="6.29949"
                           zFract="0.2835054"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10854"
                           xFract="0.24982701"
                           y3="0.01043"
                           yFract="0.00123578"
                           z3="4.19877"
                           zFract="0.18896355"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12937"
                           xFract="0.25229502"
                           y3="4.21913"
                           yFract="0.49989692"
                           z3="4.26801"
                           zFract="0.19207966"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21054"
                           xFract="0.49887915"
                           y3="2.1302"
                           yFract="0.25239336"
                           z3="4.2336"
                           zFract="0.19053105"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.24019"
                           xFract="0.50239218"
                           y3="2.09946"
                           yFract="0.24875118"
                           z3="8.39934"
                           zFract="0.3780081"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.12051"
                           xFract="0.25124526"
                           y3="4.26246"
                           yFract="0.50503081"
                           z3="8.44151"
                           zFract="0.37990594"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01144"
                           xFract="-0.00135545"
                           y3="4.25822"
                           yFract="0.50452844"
                           z3="6.33531"
                           zFract="0.28511746"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29947"
                           xFract="0.7463827"
                           y3="6.32423"
                           yFract="0.74931635"
                           z3="6.34103"
                           zFract="0.28537489"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32968"
                           xFract="0.74996209"
                           y3="0.02154"
                           yFract="0.00255213"
                           z3="4.23179"
                           zFract="0.19044959"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01688"
                           xFract="-0.0020"
                           y3="2.10292"
                           yFract="0.24916114"
                           z3="4.19508"
                           zFract="0.18879748"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12325"
                           xFract="0.25156991"
                           y3="-0.0036"
                           yFract="-0.00042654"
                           z3="8.64002"
                           zFract="0.38883978"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11035"
                           xFract="0.25004147"
                           y3="6.35291"
                           yFract="0.75271445"
                           z3="6.42547"
                           zFract="0.28917507"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21983"
                           xFract="0.49997986"
                           y3="6.30943"
                           yFract="0.7475628"
                           z3="8.5864"
                           zFract="0.38642664"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01373"
                           xFract="-0.00162678"
                           y3="6.30989"
                           yFract="0.7476173"
                           z3="8.61344"
                           zFract="0.38764356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21493"
                           xFract="0.49939929"
                           y3="4.29212"
                           yFract="0.50854502"
                           z3="6.36598"
                           zFract="0.28649775"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3182"
                           xFract="0.7486019"
                           y3="4.20439"
                           yFract="0.49815047"
                           z3="4.21137"
                           zFract="0.1895306"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33387"
                           xFract="0.75045853"
                           y3="-0.0373"
                           yFract="-0.00441943"
                           z3="8.45281"
                           zFract="0.38041449"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00649"
                           xFract="0.00076896"
                           y3="6.32615"
                           yFract="0.74954384"
                           z3="4.19941"
                           zFract="0.18899235"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.04732"
                           xFract="0.00560664"
                           y3="-0.06801"
                           yFract="-0.00805806"
                           z3="6.41835"
                           zFract="0.28885464"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10516"
                           xFract="0.24942654"
                           y3="2.07232"
                           yFract="0.24553555"
                           z3="6.37685"
                           zFract="0.28698695"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33354"
                           xFract="0.75041943"
                           y3="2.11592"
                           yFract="0.25070142"
                           z3="6.31879"
                           zFract="0.28437399"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01119"
                           xFract="-0.00132583"
                           y3="2.12078"
                           yFract="0.25127725"
                           z3="8.5166"
                           zFract="0.38328533"/>
                     <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="0.01958"
                           xFract="0.00231991"
                           y3="2.11537"
                           yFract="0.25063626"
                           z3="6.27726"
                           zFract="0.28250495"/>
                     <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="2.16466"
                           xFract="0.2564763"
                           y3="-0.07324"
                           yFract="-0.00867773"
                           z3="6.18647"
                           zFract="0.27841899"/>
                     <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="0.02958"
                           xFract="0.00350474"
                           y3="-0.01678"
                           yFract="-0.00198815"
                           z3="4.15749"
                           zFract="0.18710576"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01046"
                           xFract="0.00123934"
                           y3="-0.01425"
                           yFract="-0.00168839"
                           z3="8.52603"
                           zFract="0.38370972"/>
                     <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="2.18391"
                           xFract="0.25875711"
                           y3="2.15682"
                           yFract="0.25554739"
                           z3="4.24834"
                           zFract="0.19119442"/>
                     <atom elementType="O"
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                           x3="2.12279"
                           xFract="0.2515154"
                           y3="2.10546"
                           yFract="0.24946209"
                           z3="8.53551"
                           zFract="0.38413636"/>
                     <atom elementType="O"
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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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                           x3="4.19676"
                           xFract="0.49724645"
                           y3="1.9698"
                           yFract="0.23338863"
                           z3="6.35903"
                           zFract="0.28618497"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74641588"
                           y3="-0.01319"
                           yFract="-0.0015628"
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                           zFract="0.28334563"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49677844"
                           y3="0.03471"
                           yFract="0.00411256"
                           z3="4.23197"
                           zFract="0.1904577"/>
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                           xFract="0.49865284"
                           y3="-0.05307"
                           yFract="-0.00628791"
                           z3="8.39229"
                           zFract="0.37769082"/>
                     <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"
                           id="a59"
                           x3="6.23594"
                           xFract="0.73885545"
                           y3="2.06277"
                           yFract="0.24440403"
                           z3="4.18059"
                           zFract="0.18814536"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32968"
                           xFract="0.74996209"
                           y3="2.11772"
                           yFract="0.25091469"
                           z3="8.52127"
                           zFract="0.3834955"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.12687"
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                     <bond atomRefs2="a36 a42" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.2500"
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                           z3="8.44989"
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                           y3="4.25769"
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                           yFract="0.75254028"
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                           yFract="0.747391"
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                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" 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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="4.24939"
                           xFract="0.50348223"
                           y3="6.35231"
                           yFract="0.75264336"
                           z3="4.14739"
                           zFract="0.18665122"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32349"
                           xFract="0.74922867"
                           y3="4.23862"
                           yFract="0.50220616"
                           z3="8.4517"
                           zFract="0.38036454"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21128"
                           xFract="0.49896682"
                           y3="-0.03862"
                           yFract="-0.00457583"
                           z3="6.30115"
                           zFract="0.28358011"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10502"
                           xFract="0.24940995"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="4.20194"
                           zFract="0.18910621"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13893"
                           xFract="0.25342773"
                           y3="4.22002"
                           yFract="0.50000237"
                           z3="4.26808"
                           zFract="0.19208281"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.20791"
                           xFract="0.49856754"
                           y3="2.13016"
                           yFract="0.25238863"
                           z3="4.23452"
                           zFract="0.19057246"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23865"
                           xFract="0.50220972"
                           y3="2.09455"
                           yFract="0.24816943"
                           z3="8.4037"
                           zFract="0.37820432"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11642"
                           xFract="0.25076066"
                           y3="4.26617"
                           yFract="0.50547038"
                           z3="8.45225"
                           zFract="0.38038929"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01317"
                           xFract="-0.00156043"
                           y3="4.25754"
                           yFract="0.50444787"
                           z3="6.33647"
                           zFract="0.28516967"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.29993"
                           xFract="0.7464372"
                           y3="6.31882"
                           yFract="0.74867536"
                           z3="6.33628"
                           zFract="0.28516112"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33527"
                           xFract="0.75062441"
                           y3="0.02272"
                           yFract="0.00269194"
                           z3="4.22654"
                           zFract="0.19021332"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01298"
                           xFract="-0.00153791"
                           y3="2.10309"
                           yFract="0.24918128"
                           z3="4.19956"
                           zFract="0.1889991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12482"
                           xFract="0.25175592"
                           y3="-0.00704"
                           yFract="-0.00083412"
                           z3="8.64305"
                           zFract="0.38897615"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11184"
                           xFract="0.25021801"
                           y3="6.35102"
                           yFract="0.75249052"
                           z3="6.43363"
                           zFract="0.2895423"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21579"
                           xFract="0.49950118"
                           y3="6.30757"
                           yFract="0.74734242"
                           z3="8.5885"
                           zFract="0.38652115"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01502"
                           xFract="-0.00177962"
                           y3="6.30578"
                           yFract="0.74713033"
                           z3="8.61911"
                           zFract="0.38789874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21612"
                           xFract="0.49954028"
                           y3="4.29111"
                           yFract="0.50842536"
                           z3="6.37098"
                           zFract="0.28672277"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32013"
                           xFract="0.74883057"
                           y3="4.21151"
                           yFract="0.49899408"
                           z3="4.2109"
                           zFract="0.18950945"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3321"
                           xFract="0.75024882"
                           y3="-0.03881"
                           yFract="-0.00459834"
                           z3="8.45437"
                           zFract="0.3804847"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.00875"
                           xFract="0.00103673"
                           y3="6.32535"
                           yFract="0.74944905"
                           z3="4.19638"
                           zFract="0.18885599"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.04183"
                           xFract="0.00495616"
                           y3="-0.07512"
                           yFract="-0.00890047"
                           z3="6.42325"
                           zFract="0.28907516"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10499"
                           xFract="0.2494064"
                           y3="2.07096"
                           yFract="0.24537441"
                           z3="6.38422"
                           zFract="0.28731863"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33429"
                           xFract="0.75050829"
                           y3="2.12014"
                           yFract="0.25120142"
                           z3="6.32612"
                           zFract="0.28470387"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01242"
                           xFract="-0.00147156"
                           y3="2.12064"
                           yFract="0.25126066"
                           z3="8.51504"
                           zFract="0.38321512"/>
                     <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="0.0257"
                           xFract="0.00304502"
                           y3="2.11995"
                           yFract="0.25117891"
                           z3="6.28797"
                           zFract="0.28298695"/>
                     <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="2.15819"
                           xFract="0.25570972"
                           y3="-0.09161"
                           yFract="-0.01085427"
                           z3="6.19005"
                           zFract="0.27858011"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a46"
                           x3="0.03222"
                           xFract="0.00381754"
                           y3="-0.01958"
                           yFract="-0.00231991"
                           z3="4.15536"
                           zFract="0.1870099"/>
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                           x3="0.00679"
                           xFract="0.0008045"
                           y3="-0.01434"
                           yFract="-0.00169905"
                           z3="8.53572"
                           zFract="0.38414581"/>
                     <atom elementType="O"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25839929"
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                           yFract="0.25623934"
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                           xFract="0.5000"
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                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
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                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="4.24555"
                           xFract="0.50302725"
                           y3="6.3519"
                           yFract="0.75259479"
                           z3="4.14592"
                           zFract="0.18658506"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32177"
                           xFract="0.74902488"
                           y3="4.23631"
                           yFract="0.50193246"
                           z3="8.45672"
                           zFract="0.38059046"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21495"
                           xFract="0.49940166"
                           y3="-0.03629"
                           yFract="-0.00429976"
                           z3="6.30449"
                           zFract="0.28373042"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10491"
                           xFract="0.24939692"
                           y3="0.00225"
                           yFract="0.00026659"
                           z3="4.20579"
                           zFract="0.18927948"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13868"
                           xFract="0.2533981"
                           y3="4.22295"
                           yFract="0.50034953"
                           z3="4.26781"
                           zFract="0.19207066"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21005"
                           xFract="0.49882109"
                           y3="2.12916"
                           yFract="0.25227014"
                           z3="4.23342"
                           zFract="0.19052295"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23777"
                           xFract="0.50210545"
                           y3="2.09304"
                           yFract="0.24799052"
                           z3="8.40516"
                           zFract="0.37827003"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11418"
                           xFract="0.25049526"
                           y3="4.26814"
                           yFract="0.50570379"
                           z3="8.45866"
                           zFract="0.38067777"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01112"
                           xFract="-0.00131754"
                           y3="4.25737"
                           yFract="0.50442773"
                           z3="6.33819"
                           zFract="0.28524707"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30327"
                           xFract="0.74683294"
                           y3="6.32001"
                           yFract="0.74881635"
                           z3="6.33367"
                           zFract="0.28504365"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33649"
                           xFract="0.75076896"
                           y3="0.02416"
                           yFract="0.00286256"
                           z3="4.2285"
                           zFract="0.19030153"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.0120"
                           xFract="-0.0014218"
                           y3="2.10466"
                           yFract="0.2493673"
                           z3="4.20529"
                           zFract="0.18925698"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12441"
                           xFract="0.25170735"
                           y3="-0.01078"
                           yFract="-0.00127725"
                           z3="8.64822"
                           zFract="0.38920882"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11081"
                           xFract="0.25009597"
                           y3="6.35263"
                           yFract="0.75268128"
                           z3="6.43859"
                           zFract="0.28976553"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21449"
                           xFract="0.49934716"
                           y3="6.30619"
                           yFract="0.74717891"
                           z3="8.59254"
                           zFract="0.38670297"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01588"
                           xFract="-0.00188152"
                           y3="6.30384"
                           yFract="0.74690047"
                           z3="8.62287"
                           zFract="0.38806796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21758"
                           xFract="0.49971327"
                           y3="4.28747"
                           yFract="0.50799408"
                           z3="6.37586"
                           zFract="0.28694239"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32312"
                           xFract="0.74918483"
                           y3="4.21409"
                           yFract="0.49929976"
                           z3="4.21114"
                           zFract="0.18952025"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33045"
                           xFract="0.75005332"
                           y3="-0.03988"
                           yFract="-0.00472512"
                           z3="8.45581"
                           zFract="0.3805495"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01203"
                           xFract="0.00142536"
                           y3="6.32301"
                           yFract="0.7491718"
                           z3="4.20242"
                           zFract="0.18912781"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.03646"
                           xFract="0.00431991"
                           y3="-0.07644"
                           yFract="-0.00905687"
                           z3="6.42783"
                           zFract="0.28928128"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10393"
                           xFract="0.24928081"
                           y3="2.0675"
                           yFract="0.24496445"
                           z3="6.38937"
                           zFract="0.28755041"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33524"
                           xFract="0.75062085"
                           y3="2.11786"
                           yFract="0.25093128"
                           z3="6.32957"
                           zFract="0.28485914"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01399"
                           xFract="-0.00165758"
                           y3="2.1189"
                           yFract="0.2510545"
                           z3="8.51445"
                           zFract="0.38318857"/>
                     <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="0.02997"
                           xFract="0.00355095"
                           y3="2.12089"
                           yFract="0.25129028"
                           z3="6.29451"
                           zFract="0.28328128"/>
                     <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="2.15321"
                           xFract="0.25511967"
                           y3="-0.09658"
                           yFract="-0.01144313"
                           z3="6.1901"
                           zFract="0.27858236"/>
                     <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="0.03589"
                           xFract="0.00425237"
                           y3="-0.02294"
                           yFract="-0.00271801"
                           z3="4.15337"
                           zFract="0.18692034"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00558"
                           xFract="0.00066114"
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                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a57" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
                     <bond atomRefs2="a24 a77" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a56" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" 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.19">
                  <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="4.24519"
                           xFract="0.5029846"
                           y3="6.35054"
                           yFract="0.75243365"
                           z3="4.14664"
                           zFract="0.18661746"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31867"
                           xFract="0.74865758"
                           y3="4.23489"
                           yFract="0.50176422"
                           z3="8.46379"
                           zFract="0.38090864"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21375"
                           xFract="0.49925948"
                           y3="-0.03939"
                           yFract="-0.00466706"
                           z3="6.30791"
                           zFract="0.28388434"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10656"
                           xFract="0.24959242"
                           y3="-0.00304"
                           yFract="-0.00036019"
                           z3="4.20704"
                           zFract="0.18933573"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.14231"
                           xFract="0.2538282"
                           y3="4.2256"
                           yFract="0.50066351"
                           z3="4.27228"
                           zFract="0.19227183"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.20915"
                           xFract="0.49871445"
                           y3="2.1299"
                           yFract="0.25235782"
                           z3="4.23267"
                           zFract="0.1904892"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23436"
                           xFract="0.50170142"
                           y3="2.0941"
                           yFract="0.24811611"
                           z3="8.40512"
                           zFract="0.37826823"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="4.26998"
                           yFract="0.5059218"
                           z3="8.46876"
                           zFract="0.38113231"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00672"
                           xFract="-0.00079621"
                           y3="4.25575"
                           yFract="0.50423578"
                           z3="6.34407"
                           zFract="0.2855117"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30312"
                           xFract="0.74681517"
                           y3="6.32048"
                           yFract="0.74887204"
                           z3="6.33237"
                           zFract="0.28498515"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33662"
                           xFract="0.75078436"
                           y3="0.02291"
                           yFract="0.00271445"
                           z3="4.23061"
                           zFract="0.19039649"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01109"
                           xFract="-0.00131398"
                           y3="2.10578"
                           yFract="0.2495"
                           z3="4.21029"
                           zFract="0.189482"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.12213"
                           xFract="0.2514372"
                           y3="-0.01601"
                           yFract="-0.00189692"
                           z3="8.65894"
                           zFract="0.38969127"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11176"
                           xFract="0.25020853"
                           y3="6.35746"
                           yFract="0.75325355"
                           z3="6.44821"
                           zFract="0.29019847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21288"
                           xFract="0.4991564"
                           y3="6.30511"
                           yFract="0.74705095"
                           z3="8.6001"
                           zFract="0.3870432"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0171"
                           xFract="-0.00202607"
                           y3="6.30239"
                           yFract="0.74672867"
                           z3="8.63084"
                           zFract="0.38842664"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2196"
                           xFract="0.49995261"
                           y3="4.28314"
                           yFract="0.50748104"
                           z3="6.38129"
                           zFract="0.28718677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32645"
                           xFract="0.74957938"
                           y3="4.21481"
                           yFract="0.49938507"
                           z3="4.21263"
                           zFract="0.18958731"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32765"
                           xFract="0.74972156"
                           y3="-0.0437"
                           yFract="-0.00517773"
                           z3="8.46046"
                           zFract="0.38075878"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.01726"
                           xFract="0.00204502"
                           y3="6.32213"
                           yFract="0.74906754"
                           z3="4.20548"
                           zFract="0.18926553"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.03436"
                           xFract="0.00407109"
                           y3="-0.07421"
                           yFract="-0.00879265"
                           z3="6.4342"
                           zFract="0.28956796"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1054"
                           xFract="0.24945498"
                           y3="2.06179"
                           yFract="0.24428791"
                           z3="6.39368"
                           zFract="0.28774437"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33604"
                           xFract="0.75071564"
                           y3="2.11791"
                           yFract="0.2509372"
                           z3="6.33116"
                           zFract="0.28493069"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01436"
                           xFract="-0.00170142"
                           y3="2.11702"
                           yFract="0.25083175"
                           z3="8.51649"
                           zFract="0.38328038"/>
                     <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="0.03157"
                           xFract="0.00374052"
                           y3="2.12134"
                           yFract="0.2513436"
                           z3="6.3013"
                           zFract="0.28358686"/>
                     <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="2.14523"
                           xFract="0.25417417"
                           y3="-0.09724"
                           yFract="-0.01152133"
                           z3="6.19332"
                           zFract="0.27872727"/>
                     <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="0.03816"
                           xFract="0.00452133"
                           y3="-0.02658"
                           yFract="-0.00314929"
                           z3="4.15309"
                           zFract="0.18690774"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00287"
                           xFract="0.00034005"
                           y3="-0.0137"
                           yFract="-0.00162322"
                           z3="8.54082"
                           zFract="0.38437534"/>
                     <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="2.18414"
                           xFract="0.25878436"
                           y3="2.17006"
                           yFract="0.25711611"
                           z3="4.26865"
                           zFract="0.19210846"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1264"
                           xFract="0.25194313"
                           y3="2.11256"
                           yFract="0.25030332"
                           z3="8.54038"
                           zFract="0.38435554"/>
                     <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="4.19237"
                           xFract="0.4967263"
                           y3="1.96588"
                           yFract="0.23292417"
                           z3="6.35686"
                           zFract="0.28608731"/>
                     <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="0.74825"
                           y3="-0.01362"
                           yFract="-0.00161374"
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                           zFract="0.28336094"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49606754"
                           y3="0.02559"
                           yFract="0.00303199"
                           z3="4.25414"
                           zFract="0.19145545"/>
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                           xFract="0.49880213"
                           y3="-0.05366"
                           yFract="-0.00635782"
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                           zFract="0.37817912"/>
                     <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="6.23803"
                           xFract="0.73910308"
                           y3="2.0707"
                           yFract="0.2453436"
                           z3="4.18911"
                           zFract="0.1885288"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32019"
                           xFract="0.74883768"
                           y3="2.11584"
                           yFract="0.25069194"
                           z3="8.51502"
                           zFract="0.38321422"/>
                     <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="-0.10098"
                           xFract="-0.01196445"
                           y3="6.31044"
                           yFract="0.74768246"
                           z3="6.1995"
                           zFract="0.2790054"/>
                     <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="2.10864"
                           xFract="0.24983886"
                           y3="4.33236"
                           yFract="0.5133128"
                           z3="6.39245"
                           zFract="0.28768902"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.19159"
                           xFract="0.02270024"
                           y3="4.23544"
                           yFract="0.50182938"
                           z3="4.20721"
                           zFract="0.18934338"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.01433"
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                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a37 a52" 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>
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               </molecule>
               <molecule id="calculation.position.20">
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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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                           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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                           xFract="0.50307346"
                           y3="6.3499"
                           yFract="0.75235782"
                           z3="4.1474"
                           zFract="0.18665167"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.31739"
                           xFract="0.74850592"
                           y3="4.23468"
                           yFract="0.50173934"
                           z3="8.46645"
                           zFract="0.38102835"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21219"
                           xFract="0.49907464"
                           y3="-0.04167"
                           yFract="-0.0049372"
                           z3="6.30896"
                           zFract="0.28393159"/>
                     <atom elementType="Ni"
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                           x3="2.1075"
                           xFract="0.24970379"
                           y3="-0.00475"
                           yFract="-0.0005628"
                           z3="4.20677"
                           zFract="0.18932358"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.14437"
                           xFract="0.25407227"
                           y3="4.22633"
                           yFract="0.50075"
                           z3="4.27481"
                           zFract="0.19238569"/>
                     <atom elementType="Mg"
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                           xFract="0.49859242"
                           y3="2.13056"
                           yFract="0.25243602"
                           z3="4.23253"
                           zFract="0.1904829"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.23271"
                           xFract="0.50150592"
                           y3="2.09506"
                           yFract="0.24822986"
                           z3="8.40473"
                           zFract="0.37825068"/>
                     <atom elementType="Mg"
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                           x3="2.11141"
                           xFract="0.25016706"
                           y3="4.27051"
                           yFract="0.5059846"
                           z3="8.47273"
                           zFract="0.38131098"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.0048"
                           xFract="-0.00056872"
                           y3="4.2549"
                           yFract="0.50413507"
                           z3="6.34687"
                           zFract="0.28563771"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30221"
                           xFract="0.74670735"
                           y3="6.32044"
                           yFract="0.7488673"
                           z3="6.3323"
                           zFract="0.284982"/>
                     <atom elementType="Mg"
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                           x3="6.33639"
                           xFract="0.75075711"
                           y3="0.02187"
                           yFract="0.00259123"
                           z3="4.23129"
                           zFract="0.19042709"/>
                     <atom elementType="Mg"
                           id="a19"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01083"
                           xFract="-0.00128318"
                           y3="2.10601"
                           yFract="0.24952725"
                           z3="4.21162"
                           zFract="0.18954185"/>
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                           xFract="0.25129976"
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                           yFract="-0.00212678"
                           z3="8.66355"
                           zFract="0.38989874"/>
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                           xFract="0.25029976"
                           y3="6.35972"
                           yFract="0.75352133"
                           z3="6.45227"
                           zFract="0.29038119"/>
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                           x3="4.21231"
                           xFract="0.49908886"
                           y3="6.30485"
                           yFract="0.74702014"
                           z3="8.60327"
                           zFract="0.38718587"/>
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                           xFract="-0.00208057"
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                           yFract="0.74669194"
                           z3="8.6343"
                           zFract="0.38858236"/>
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                           id="a26"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22035"
                           xFract="0.50004147"
                           y3="4.28166"
                           yFract="0.50730569"
                           z3="6.38307"
                           zFract="0.28726688"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
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                           x3="6.32754"
                           xFract="0.74970853"
                           y3="4.21457"
                           yFract="0.49935664"
                           z3="4.21339"
                           zFract="0.18962151"/>
                     <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"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74958649"
                           y3="-0.04553"
                           yFract="-0.00539455"
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a67" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a66" order="S"/>
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                     <bond atomRefs2="a21 a66" order="S"/>
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                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a80" order="S"/>
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                     <bond atomRefs2="a25 a70" order="S"/>
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                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
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                     <bond atomRefs2="a29 a76" order="S"/>
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                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" 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="4.24118"
                           xFract="0.50250948"
                           y3="6.34748"
                           yFract="0.75207109"
                           z3="4.14938"
                           zFract="0.18674077"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31604"
                           xFract="0.74834597"
                           y3="4.2331"
                           yFract="0.50155213"
                           z3="8.46919"
                           zFract="0.38115167"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21115"
                           xFract="0.49895142"
                           y3="-0.03416"
                           yFract="-0.00404739"
                           z3="6.31696"
                           zFract="0.28429163"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10829"
                           xFract="0.24979739"
                           y3="-0.00735"
                           yFract="-0.00087085"
                           z3="4.20904"
                           zFract="0.18942574"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.13464"
                           xFract="0.25291943"
                           y3="4.22942"
                           yFract="0.50111611"
                           z3="4.2828"
                           zFract="0.19274527"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.20923"
                           xFract="0.49872393"
                           y3="2.12961"
                           yFract="0.25232346"
                           z3="4.23699"
                           zFract="0.19068362"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.23111"
                           xFract="0.50131635"
                           y3="2.09731"
                           yFract="0.24849645"
                           z3="8.40656"
                           zFract="0.37833303"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11113"
                           xFract="0.25013389"
                           y3="4.27238"
                           yFract="0.50620616"
                           z3="8.48165"
                           zFract="0.38171242"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="4.25386"
                           yFract="0.50401185"
                           z3="6.35458"
                           zFract="0.2859847"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30353"
                           xFract="0.74686374"
                           y3="6.31859"
                           yFract="0.7486481"
                           z3="6.3345"
                           zFract="0.28508101"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33639"
                           xFract="0.75075711"
                           y3="0.02027"
                           yFract="0.00240166"
                           z3="4.23318"
                           zFract="0.19051215"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01045"
                           xFract="-0.00123815"
                           y3="2.10428"
                           yFract="0.24932227"
                           z3="4.21049"
                           zFract="0.189491"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11774"
                           xFract="0.25091706"
                           y3="-0.02311"
                           yFract="-0.00273815"
                           z3="8.67896"
                           zFract="0.39059226"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11311"
                           xFract="0.25036848"
                           y3="6.36111"
                           yFract="0.75368602"
                           z3="6.46691"
                           zFract="0.29104005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.20884"
                           xFract="0.49867773"
                           y3="6.30464"
                           yFract="0.74699526"
                           z3="8.61536"
                           zFract="0.38772997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01691"
                           xFract="-0.00200355"
                           y3="6.30155"
                           yFract="0.74662915"
                           z3="8.64552"
                           zFract="0.38908731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22226"
                           xFract="0.50026777"
                           y3="4.27893"
                           yFract="0.50698223"
                           z3="6.38753"
                           zFract="0.2874676"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33054"
                           xFract="0.75006398"
                           y3="4.21085"
                           yFract="0.49891588"
                           z3="4.21581"
                           zFract="0.18973042"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3231"
                           xFract="0.74918246"
                           y3="-0.04707"
                           yFract="-0.00557701"
                           z3="8.46417"
                           zFract="0.38092574"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.02515"
                           xFract="0.00297986"
                           y3="6.32517"
                           yFract="0.74942773"
                           z3="4.20957"
                           zFract="0.18944959"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.03407"
                           xFract="0.00403673"
                           y3="-0.06897"
                           yFract="-0.0081718"
                           z3="6.43829"
                           zFract="0.28975203"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.11007"
                           xFract="0.25000829"
                           y3="2.05577"
                           yFract="0.24357464"
                           z3="6.39503"
                           zFract="0.28780513"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33474"
                           xFract="0.75056161"
                           y3="2.11849"
                           yFract="0.25100592"
                           z3="6.32969"
                           zFract="0.28486454"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="-0.01505"
                           xFract="-0.00178318"
                           y3="2.11567"
                           yFract="0.2506718"
                           z3="8.52371"
                           zFract="0.38360531"/>
                     <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="0.02916"
                           xFract="0.00345498"
                           y3="2.12267"
                           yFract="0.25150118"
                           z3="6.30379"
                           zFract="0.28369892"/>
                     <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="-0.09346"
                           yFract="-0.01107346"
                           z3="6.1977"
                           zFract="0.27892439"/>
                     <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="0.03832"
                           xFract="0.00454028"
                           y3="-0.02693"
                           yFract="-0.00319076"
                           z3="4.1551"
                           zFract="0.1869982"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00433"
                           xFract="-0.00051303"
                           y3="-0.01351"
                           yFract="-0.00160071"
                           z3="8.54651"
                           zFract="0.38463141"/>
                     <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="2.1835"
                           xFract="0.25870853"
                           y3="2.17317"
                           yFract="0.2574846"
                           z3="4.27029"
                           zFract="0.19218227"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12549"
                           xFract="0.25183531"
                           y3="2.10982"
                           yFract="0.24997867"
                           z3="8.54512"
                           zFract="0.38456886"/>
                     <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="4.19671"
                           xFract="0.49724052"
                           y3="1.96623"
                           yFract="0.23296564"
                           z3="6.36355"
                           zFract="0.28638839"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.32094"
                           xFract="0.74892654"
                           y3="-0.01915"
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                     <bond atomRefs2="a30 a79" order="S"/>
                     <bond atomRefs2="a30 a74" order="S"/>
                     <bond atomRefs2="a30 a73" order="S"/>
                     <bond atomRefs2="a30 a59" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a48" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a66" order="S"/>
                     <bond atomRefs2="a35 a61" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a49" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a38 a41" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a60" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.005 0.003 0.005 0.006 0.004 0.006 0.000 0.003 0.004 0.009 0.001 0.001 -0.000 0.000 0.003 -0.000 -0.000 0.003 0.004 -0.000 -0.003 0.002 -0.001 -0.002 0.000 -0.003 0.001 0.006 0.005 0.005 -0.002 -0.001 0.008 -0.002 -0.002 0.006 -0.000 -0.002 -0.001 0.001 0.012 0.003 0.001 0.014 0.005 0.010 0.001 0.001 0.009 -0.002 -0.001 0.002 0.007 0.005 0.002 0.012 0.004 0.004 0.002 0.004 0.009 0.002 0.011 0.006 0.008 0.007 0.006 0.004 0.010 -0.000 -0.001 0.005 0.001 0.000 0.005 0.006 0.005 0.006 0.003 0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.002 -0.000 0.003 0.007 0.003 0.006 -0.002 0.003 0.005 0.010 0.004 0.002 -0.001 0.002 0.002 -0.001 0.001 0.005 0.005 -0.000 -0.002 0.003 -0.003 0.000 0.001 -0.002 0.002 0.005 0.004 0.004 -0.001 0.004 0.003 -0.001 0.003 0.007 0.004 0.003 -0.001 0.005 0.137 0.076 -0.046 0.211 0.082 0.141 -0.013 0.019 0.088 -0.027 -0.064 0.005 0.097 0.054 0.021 0.126 0.029 0.053 0.044 0.020 0.089 0.053 0.126 0.106 0.121 0.084 0.057 0.060 0.103 0.050 -0.074 0.030 -0.005 0.052 0.067 -0.036 0.028 0.097 0.037 0.064</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.333 0.839 1.315 1.241 -1.282 1.425 0.961 1.379 1.429 1.014 0.002 0.001 -0.000 0.001 0.000 -0.001 0.000 0.002 0.001 -0.000 0.497 -0.399 0.527 0.262 0.229 0.425 -0.395 -0.374 -0.415 0.036 0.003 0.011 -0.008 0.001 0.012 0.008 0.011 0.008 0.001 0.007 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">1.339 0.842 1.323 1.254 -1.275 1.438 0.959 1.385 1.438 1.033 0.007 0.004 -0.001 0.003 0.005 -0.001 0.001 0.009 0.010 -0.001 0.492 -0.394 0.523 0.260 0.230 0.420 -0.392 -0.363 -0.406 0.044 0.001 0.014 0.003 -0.002 0.012 0.022 0.014 0.008 -0.001 0.013 0.149 0.079 -0.045 0.225 0.086 0.151 -0.012 0.021 0.098 -0.028 -0.065 0.007 0.104 0.059 0.023 0.138 0.033 0.056 0.046 0.023 0.098 0.055 0.137 0.112 0.129 0.091 0.062 0.063 0.114 0.049 -0.075 0.035 -0.004 0.052 0.072 -0.030 0.033 0.103 0.040 0.070</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.268</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.254</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.105</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.627</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.74703350</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.73330955</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.74017152</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5023</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3180636E-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="4.23965"
                        xFract="0.5023282"
                        y3="6.3466"
                        yFract="0.75196682"
                        z3="4.15105"
                        zFract="0.18681593"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.31605"
                        xFract="0.74834716"
                        y3="4.23207"
                        yFract="0.50143009"
                        z3="8.46921"
                        zFract="0.38115257"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.21063"
                        xFract="0.49888981"
                        y3="-0.03834"
                        yFract="-0.00454265"
                        z3="6.31906"
                        zFract="0.28438614"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.10816"
                        xFract="0.24978199"
                        y3="-0.00831"
                        yFract="-0.0009846"
                        z3="4.21209"
                        zFract="0.18956301"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.13845"
                        xFract="0.25337085"
                        y3="4.22989"
                        yFract="0.5011718"
                        z3="4.28543"
                        zFract="0.19286364"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.20972"
                        xFract="0.49878199"
                        y3="2.12895"
                        yFract="0.25224526"
                        z3="4.23837"
                        zFract="0.19074572"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.23141"
                        xFract="0.5013519"
                        y3="2.09762"
                        yFract="0.24853318"
                        z3="8.41008"
                        zFract="0.37849145"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.11111"
                        xFract="0.25013152"
                        y3="4.27343"
                        yFract="0.50633057"
                        z3="8.48621"
                        zFract="0.38191764"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="-0.00258"
                        xFract="-0.00030569"
                        y3="4.25282"
                        yFract="0.50388863"
                        z3="6.35872"
                        zFract="0.28617102"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.30267"
                        xFract="0.74676185"
                        y3="6.31797"
                        yFract="0.74857464"
                        z3="6.33621"
                        zFract="0.28515797"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.33608"
                        xFract="0.75072038"
                        y3="0.01929"
                        yFract="0.00228555"
                        z3="4.23471"
                        zFract="0.19058101"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-0.0103"
                        xFract="-0.00122038"
                        y3="2.10279"
                        yFract="0.24914573"
                        z3="4.2094"
                        zFract="0.18944194"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.11535"
                        xFract="0.25063389"
                        y3="-0.02575"
                        yFract="-0.00305095"
                        z3="8.6878"
                        zFract="0.3909901"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="2.11401"
                        xFract="0.25047512"
                        y3="6.36236"
                        yFract="0.75383412"
                        z3="6.47521"
                        zFract="0.29141359"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.20685"
                        xFract="0.49844194"
                        y3="6.3040"
                        yFract="0.74691943"
                        z3="8.6230"
                        zFract="0.38807381"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.01601"
                        xFract="-0.00189692"
                        y3="6.30181"
                        yFract="0.74665995"
                        z3="8.65348"
                        zFract="0.38944554"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.22266"
                        xFract="0.50031517"
                        y3="4.27855"
                        yFract="0.5069372"
                        z3="6.38962"
                        zFract="0.28756166"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.33202"
                        xFract="0.75023934"
                        y3="4.20896"
                        yFract="0.49869194"
                        z3="4.21638"
                        zFract="0.18975608"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.32237"
                        xFract="0.74909597"
                        y3="-0.04653"
                        yFract="-0.00551303"
                        z3="8.46356"
                        zFract="0.38089829"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.02744"
                        xFract="0.00325118"
                        y3="6.3271"
                        yFract="0.7496564"
                        z3="4.21263"
                        zFract="0.18958731"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="0.0330"
                        xFract="0.00390995"
                        y3="-0.06584"
                        yFract="-0.00780095"
                        z3="6.43957"
                        zFract="0.28980963"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.10906"
                        xFract="0.24988863"
                        y3="2.05533"
                        yFract="0.24352251"
                        z3="6.39546"
                        zFract="0.28782448"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="6.33547"
                        xFract="0.7506481"
                        y3="2.11712"
                        yFract="0.2508436"
                        z3="6.32934"
                        zFract="0.28484878"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="-0.01591"
                        xFract="-0.00188507"
                        y3="2.1147"
                        yFract="0.25055687"
                        z3="8.52701"
                        zFract="0.38375383"/>
                  <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="0.02826"
                        xFract="0.00334834"
                        y3="2.12408"
                        yFract="0.25166825"
                        z3="6.30251"
                        zFract="0.28364131"/>
                  <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="2.13079"
                        xFract="0.25246327"
                        y3="-0.09281"
                        yFract="-0.01099645"
                        z3="6.19906"
                        zFract="0.2789856"/>
                  <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="0.0381"
                        xFract="0.00451422"
                        y3="-0.02631"
                        yFract="-0.0031173"
                        z3="4.15552"
                        zFract="0.1870171"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.00799"
                        xFract="-0.00094668"
                        y3="-0.01387"
                        yFract="-0.00164336"
                        z3="8.55201"
                        zFract="0.38487894"/>
                  <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="2.18174"
                        xFract="0.2585"
                        y3="2.17274"
                        yFract="0.25743365"
                        z3="4.27024"
                        zFract="0.19218002"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.12471"
                        xFract="0.25174289"
                        y3="2.10738"
                        yFract="0.24968957"
                        z3="8.54775"
                        zFract="0.38468722"/>
                  <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="4.19826"
                        xFract="0.49742417"
                        y3="1.96965"
                        yFract="0.23337085"
                        z3="6.36483"
                        zFract="0.28644599"/>
                  <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="6.3233"
                        xFract="0.74920616"
                        y3="-0.02177"
                        yFract="-0.00257938"
                        z3="6.3060"
                        zFract="0.28379838"/>
                  <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="4.18857"
                        xFract="0.49627607"
                        y3="0.0305"
                        yFract="0.00361374"
                        z3="4.27247"
                        zFract="0.19228038"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.20845"
                        xFract="0.49863152"
                        y3="-0.0633"
                        yFract="-0.0075"
                        z3="8.39891"
                        zFract="0.37798875"/>
                  <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="6.2400"
                        xFract="0.73933649"
                        y3="2.06259"
                        yFract="0.2443827"
                        z3="4.18863"
                        zFract="0.1885072"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.31724"
                        xFract="0.74848815"
                        y3="2.11996"
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      </module>
   </module>
</module>
