<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-12T14:25:04.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.18991"/>
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                        zFract="0.0000"/>
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                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
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                        zFract="0.09495"/>
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                        id="a7"
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                        yFract="0.7500"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.7500"
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                        xFract="0.2500"
                        y3="2.1100"
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                        xFract="0.2500"
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                        id="a19"
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                        xFract="0.7500"
                        y3="0.0000"
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                        z3="4.2198002"
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                        xFract="0.7500"
                        y3="4.2200"
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                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.28485998"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
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                        x3="4.2200"
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                        y3="6.3300"
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                        id="a24"
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                        y3="4.2200"
                        yFract="0.5000"
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
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                        id="a26"
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                        xFract="0.5000"
                        y3="6.3300"
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                        id="a27"
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                        y3="2.1100"
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                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
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                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a69" order="S"/>
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                  <bond atomRefs2="a40 a52" order="S"/>
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                  <bond atomRefs2="a40 a44" 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>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a36"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.3">
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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"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00202"
                           yFract="0.00023934"
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                           zFract="0.18958776"/>
                     <atom elementType="Ni"
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                           y3="2.10653"
                           yFract="0.24958886"
                           z3="6.34096"
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                           z3="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2192"
                           yFract="0.49990521"
                           z3="8.44133"
                           zFract="0.37989784"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atom elementType="Mg"
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                           xFract="0.0000"
                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.3300"
                           yFract="0.7500"
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                           id="a16"
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                           xFract="0.25009242"
                           y3="4.2197"
                           yFract="0.49996445"
                           z3="8.42863"
                           zFract="0.37932628"/>
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                           xFract="0.74986848"
                           y3="2.10944"
                           yFract="0.24993365"
                           z3="6.33372"
                           zFract="0.2850459"/>
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                           x3="6.32396"
                           xFract="0.74928436"
                           y3="6.33053"
                           yFract="0.7500628"
                           z3="6.33509"
                           zFract="0.28510756"/>
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                           xFract="0.74918128"
                           y3="0.01052"
                           yFract="0.00124645"
                           z3="4.2281"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25057701"
                           y3="6.33316"
                           yFract="0.75037441"
                           z3="6.34541"
                           zFract="0.28557201"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           y3="6.33036"
                           yFract="0.75004265"
                           z3="8.45776"
                           zFract="0.38063726"/>
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                           xFract="0.75001185"
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                           yFract="0.49945735"
                           z3="4.22374"
                           zFract="0.19008731"/>
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                           yFract="0.24997393"
                           z3="8.46979"
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                           y3="6.32969"
                           yFract="0.74996327"
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                           zFract="0.19025698"/>
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                           yFract="0.25001303"
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                           zFract="0.38073447"/>
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                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" 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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00175"
                           xFract="-0.00020735"
                           y3="6.33172"
                           yFract="0.75020379"
                           z3="8.42702"
                           zFract="0.37925383"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11351"
                           xFract="0.25041588"
                           y3="0.00261"
                           yFract="0.00030924"
                           z3="4.21057"
                           zFract="0.1894946"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11222"
                           xFract="0.25026303"
                           y3="2.10553"
                           yFract="0.24947038"
                           z3="6.34426"
                           zFract="0.28552025"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.32896"
                           xFract="0.74987678"
                           y3="4.21896"
                           yFract="0.49987678"
                           z3="8.44183"
                           zFract="0.37992034"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1110"
                           xFract="0.25011848"
                           y3="4.21961"
                           yFract="0.49995379"
                           z3="8.42546"
                           zFract="0.37918362"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32857"
                           xFract="0.74983057"
                           y3="2.10928"
                           yFract="0.24991469"
                           z3="6.33491"
                           zFract="0.28509946"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32221"
                           xFract="0.74907701"
                           y3="6.33069"
                           yFract="0.75008175"
                           z3="6.33668"
                           zFract="0.28517912"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32109"
                           xFract="0.74894431"
                           y3="0.01357"
                           yFract="0.00160782"
                           z3="4.2305"
                           zFract="0.19039154"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.11628"
                           xFract="0.25074408"
                           y3="6.33408"
                           yFract="0.75048341"
                           z3="6.34999"
                           zFract="0.28577813"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22103"
                           xFract="0.50012204"
                           y3="6.33046"
                           yFract="0.7500545"
                           z3="8.46301"
                           zFract="0.38087354"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33013"
                           xFract="0.7500154"
                           y3="4.21409"
                           yFract="0.49929976"
                           z3="4.22489"
                           zFract="0.19013906"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22272"
                           xFract="0.50032227"
                           y3="2.10971"
                           yFract="0.24996564"
                           z3="8.47852"
                           zFract="0.38157156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22377"
                           xFract="0.50044668"
                           y3="6.3296"
                           yFract="0.74995261"
                           z3="4.22974"
                           zFract="0.19035734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.0034"
                           xFract="-0.00040284"
                           y3="2.11015"
                           yFract="0.25001777"
                           z3="8.4658"
                           zFract="0.3809991"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22395"
                           xFract="0.50046801"
                           y3="2.10984"
                           yFract="0.24998104"
                           z3="4.22541"
                           zFract="0.19016247"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0053"
                           xFract="-0.00062796"
                           y3="2.11167"
                           yFract="0.25019787"
                           z3="4.22067"
                           zFract="0.18994914"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00151"
                           xFract="0.00017891"
                           y3="0.00498"
                           yFract="0.00059005"
                           z3="6.34149"
                           zFract="0.28539559"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32917"
                           xFract="0.74990166"
                           y3="0.00052"
                           yFract="0.00006161"
                           z3="8.4537"
                           zFract="0.38045455"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11095"
                           xFract="0.25011256"
                           y3="-0.00048"
                           yFract="-0.00005687"
                           z3="8.45697"
                           zFract="0.38060171"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.22592"
                           xFract="0.50070142"
                           y3="4.22039"
                           yFract="0.50004621"
                           z3="6.34452"
                           zFract="0.28553195"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0056"
                           xFract="-0.00066351"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="6.3451"
                           zFract="0.28555806"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00328"
                           xFract="0.00038863"
                           y3="6.32574"
                           yFract="0.74949526"
                           z3="4.22072"
                           zFract="0.1899514"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11232"
                           xFract="0.25027488"
                           y3="4.21878"
                           yFract="0.49985545"
                           z3="4.23078"
                           zFract="0.19040414"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21823"
                           xFract="0.49979028"
                           y3="-0.00045"
                           yFract="-0.00005332"
                           z3="6.34226"
                           zFract="0.28543024"/>
                     <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="0.01383"
                           xFract="0.00163863"
                           y3="2.11053"
                           yFract="0.2500628"
                           z3="6.2943"
                           zFract="0.28327183"/>
                     <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="2.10891"
                           xFract="0.24987085"
                           y3="0.02527"
                           yFract="0.00299408"
                           z3="6.29964"
                           zFract="0.28351215"/>
                     <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="-0.00666"
                           xFract="-0.0007891"
                           y3="-0.01243"
                           yFract="-0.00147275"
                           z3="4.19164"
                           zFract="0.18864266"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00631"
                           xFract="0.00074763"
                           y3="-0.02534"
                           yFract="-0.00300237"
                           z3="8.46138"
                           zFract="0.38080018"/>
                     <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="2.1158"
                           xFract="0.2506872"
                           y3="2.09597"
                           yFract="0.24833768"
                           z3="4.2249"
                           zFract="0.19013951"/>
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                           xFract="0.25061611"
                           y3="2.11919"
                           yFract="0.25108886"
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                           zFract="0.37910981"/>
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                           id="a51"
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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="0.49815047"
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                           zFract="0.28269262"/>
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                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           zFract="0.28292574"/>
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                           yFract="0.0000"
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                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00253"
                           xFract="-0.00029976"
                           y3="6.33249"
                           yFract="0.75029502"
                           z3="8.42137"
                           zFract="0.37899955"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11509"
                           xFract="0.25060308"
                           y3="0.00378"
                           yFract="0.00044787"
                           z3="4.20643"
                           zFract="0.18930828"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11322"
                           xFract="0.25038152"
                           y3="2.10353"
                           yFract="0.24923341"
                           z3="6.35084"
                           zFract="0.28581638"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.32849"
                           xFract="0.74982109"
                           y3="4.2185"
                           yFract="0.49982227"
                           z3="8.44283"
                           zFract="0.37996535"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11145"
                           xFract="0.2501718"
                           y3="4.21943"
                           yFract="0.49993246"
                           z3="8.41912"
                           zFract="0.37889829"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32794"
                           xFract="0.74975592"
                           y3="2.10895"
                           yFract="0.24987559"
                           z3="6.3373"
                           zFract="0.28520702"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31871"
                           xFract="0.74866232"
                           y3="6.3310"
                           yFract="0.75011848"
                           z3="6.33986"
                           zFract="0.28532223"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31709"
                           xFract="0.74847038"
                           y3="0.01966"
                           yFract="0.00232938"
                           z3="4.23531"
                           zFract="0.19060801"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1191"
                           xFract="0.2510782"
                           y3="6.3359"
                           yFract="0.75069905"
                           z3="6.35914"
                           zFract="0.28618992"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22149"
                           xFract="0.50017654"
                           y3="6.33066"
                           yFract="0.7500782"
                           z3="8.47352"
                           zFract="0.38134653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33019"
                           xFract="0.75002251"
                           y3="4.21144"
                           yFract="0.49898578"
                           z3="4.22717"
                           zFract="0.19024167"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22395"
                           xFract="0.50046801"
                           y3="2.10958"
                           yFract="0.24995024"
                           z3="8.49599"
                           zFract="0.38235779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22546"
                           xFract="0.50064692"
                           y3="6.32942"
                           yFract="0.74993128"
                           z3="4.23421"
                           zFract="0.19055851"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00493"
                           xFract="-0.00058412"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="8.47755"
                           zFract="0.3815279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22572"
                           xFract="0.50067773"
                           y3="2.10978"
                           yFract="0.24997393"
                           z3="4.22793"
                           zFract="0.19027588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00768"
                           xFract="-0.00090995"
                           y3="2.11242"
                           yFract="0.25028673"
                           z3="4.22106"
                           zFract="0.1899667"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00219"
                           xFract="0.00025948"
                           y3="0.00721"
                           yFract="0.00085427"
                           z3="6.34683"
                           zFract="0.28563591"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32879"
                           xFract="0.74985664"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="8.46003"
                           zFract="0.38073942"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11137"
                           xFract="0.25016232"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="8.46476"
                           zFract="0.3809523"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.22858"
                           xFract="0.50101659"
                           y3="4.22056"
                           yFract="0.50006635"
                           z3="6.35122"
                           zFract="0.28583348"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00811"
                           xFract="-0.0009609"
                           y3="4.21304"
                           yFract="0.49917536"
                           z3="6.35206"
                           zFract="0.28587129"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00476"
                           xFract="0.00056398"
                           y3="6.32383"
                           yFract="0.74926896"
                           z3="4.22114"
                           zFract="0.1899703"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11336"
                           xFract="0.2503981"
                           y3="4.21824"
                           yFract="0.49979147"
                           z3="4.23571"
                           zFract="0.19062601"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21744"
                           xFract="0.49969668"
                           y3="-0.00065"
                           yFract="-0.00007701"
                           z3="6.34794"
                           zFract="0.28568587"/>
                     <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="0.02004"
                           xFract="0.00237441"
                           y3="2.11077"
                           yFract="0.25009123"
                           z3="6.27845"
                           zFract="0.28255851"/>
                     <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="2.10841"
                           xFract="0.24981161"
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                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a17 a74" order="S"/>
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                     <bond atomRefs2="a22 a66" order="S"/>
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                     <bond atomRefs2="a22 a61" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00326"
                           xFract="-0.00038626"
                           y3="6.33321"
                           yFract="0.75038033"
                           z3="8.4161"
                           zFract="0.37876238"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11656"
                           xFract="0.25077725"
                           y3="0.00487"
                           yFract="0.00057701"
                           z3="4.20256"
                           zFract="0.18913411"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11415"
                           xFract="0.25049171"
                           y3="2.10165"
                           yFract="0.24901066"
                           z3="6.35698"
                           zFract="0.28609271"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.32806"
                           xFract="0.74977014"
                           y3="4.21806"
                           yFract="0.49977014"
                           z3="8.44376"
                           zFract="0.3800072"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.11187"
                           xFract="0.25022156"
                           y3="4.21927"
                           yFract="0.49991351"
                           z3="8.41319"
                           zFract="0.37863141"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32734"
                           xFract="0.74968483"
                           y3="2.10865"
                           yFract="0.24984005"
                           z3="6.33954"
                           zFract="0.28530783"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31545"
                           xFract="0.74827607"
                           y3="6.33128"
                           yFract="0.75015166"
                           z3="6.34284"
                           zFract="0.28545635"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31336"
                           xFract="0.74802844"
                           y3="0.02535"
                           yFract="0.00300355"
                           z3="4.23979"
                           zFract="0.19080963"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12173"
                           xFract="0.25138981"
                           y3="6.33761"
                           yFract="0.75090166"
                           z3="6.36769"
                           zFract="0.28657471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22192"
                           xFract="0.50022749"
                           y3="6.33086"
                           yFract="0.7501019"
                           z3="8.48333"
                           zFract="0.38178803"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33025"
                           xFract="0.75002962"
                           y3="4.20896"
                           yFract="0.49869194"
                           z3="4.2293"
                           zFract="0.19033753"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22509"
                           xFract="0.50060308"
                           y3="2.10946"
                           yFract="0.24993602"
                           z3="8.5123"
                           zFract="0.38309181"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22704"
                           xFract="0.50083412"
                           y3="6.32925"
                           yFract="0.74991114"
                           z3="4.23837"
                           zFract="0.19074572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00635"
                           xFract="-0.00075237"
                           y3="2.11028"
                           yFract="0.25003318"
                           z3="8.48853"
                           zFract="0.38202205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22737"
                           xFract="0.50087322"
                           y3="2.10971"
                           yFract="0.24996564"
                           z3="4.23028"
                           zFract="0.19038164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0099"
                           xFract="-0.00117299"
                           y3="2.11311"
                           yFract="0.25036848"
                           z3="4.22143"
                           zFract="0.18998335"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00282"
                           xFract="0.00033412"
                           y3="0.0093"
                           yFract="0.0011019"
                           z3="6.35181"
                           zFract="0.28586004"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32844"
                           xFract="0.74981517"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="8.46593"
                           zFract="0.38100495"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.11177"
                           xFract="0.25020972"
                           y3="-0.0009"
                           yFract="-0.00010664"
                           z3="8.47204"
                           zFract="0.38127993"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23107"
                           xFract="0.50131161"
                           y3="4.22073"
                           yFract="0.50008649"
                           z3="6.35748"
                           zFract="0.28611521"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01046"
                           xFract="-0.00123934"
                           y3="4.21103"
                           yFract="0.4989372"
                           z3="6.35856"
                           zFract="0.28616382"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00613"
                           xFract="0.0007263"
                           y3="6.32205"
                           yFract="0.74905806"
                           z3="4.22153"
                           zFract="0.18998785"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11433"
                           xFract="0.25051303"
                           y3="4.21773"
                           yFract="0.49973104"
                           z3="4.24032"
                           zFract="0.19083348"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2167"
                           xFract="0.499609"
                           y3="-0.00083"
                           yFract="-0.00009834"
                           z3="6.35325"
                           zFract="0.28592484"/>
                     <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="0.02583"
                           xFract="0.00306043"
                           y3="2.11099"
                           yFract="0.2501173"
                           z3="6.26366"
                           zFract="0.28189289"/>
                     <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="2.10796"
                           xFract="0.24975829"
                           y3="0.04721"
                           yFract="0.0055936"
                           z3="6.27364"
                           zFract="0.28234203"/>
                     <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="-0.01245"
                           xFract="-0.00147512"
                           y3="-0.02321"
                           yFract="-0.00275"
                           z3="4.1672"
                           zFract="0.18754275"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01179"
                           xFract="0.00139692"
                           y3="-0.04732"
                           yFract="-0.00560664"
                           z3="8.48028"
                           zFract="0.38165077"/>
                     <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="2.12083"
                           xFract="0.25128318"
                           y3="2.0838"
                           yFract="0.24689573"
                           z3="4.22932"
                           zFract="0.19033843"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1197"
                           xFract="0.25114929"
                           y3="2.12716"
                           yFract="0.25203318"
                           z3="8.41012"
                           zFract="0.37849325"/>
                     <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"
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                           xFract="0.49654502"
                           y3="2.11336"
                           yFract="0.2503981"
                           z3="6.23963"
                           zFract="0.28081143"/>
                     <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="6.33233"
                           xFract="0.75027607"
                           y3="0.00195"
                           yFract="0.00023104"
                           z3="6.2493"
                           zFract="0.28124662"/>
                     <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="4.22272"
                           xFract="0.50032227"
                           y3="0.00681"
                           yFract="0.00080687"
                           z3="4.20802"
                           zFract="0.18937984"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.20827"
                           xFract="0.49861019"
                           y3="0.01014"
                           yFract="0.00120142"
                           z3="8.4780"
                           zFract="0.38154815"/>
                     <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="6.32195"
                           xFract="0.74904621"
                           y3="2.07756"
                           yFract="0.2461564"
                           z3="4.22787"
                           zFract="0.19027318"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32161"
                           xFract="0.74900592"
                           y3="2.13131"
                           yFract="0.25252488"
                           z3="8.43888"
                           zFract="0.37978758"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.1100"
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                           z3="8.41346"
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                           y3="6.33538"
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                           y3="6.34051"
                           yFract="0.75124526"
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                           yFract="0.49862915"
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                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a44" 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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00211"
                           xFract="0.00025"
                           y3="6.31922"
                           yFract="0.74872275"
                           z3="8.42806"
                           zFract="0.37930063"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11115"
                           xFract="0.25013626"
                           y3="0.00926"
                           yFract="0.00109716"
                           z3="4.18476"
                           zFract="0.18833303"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11996"
                           xFract="0.25118009"
                           y3="2.10377"
                           yFract="0.24926185"
                           z3="6.34208"
                           zFract="0.28542214"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33114"
                           xFract="0.75013507"
                           y3="4.2225"
                           yFract="0.50029621"
                           z3="8.45442"
                           zFract="0.38048695"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10902"
                           xFract="0.24988389"
                           y3="4.22293"
                           yFract="0.50034716"
                           z3="8.41367"
                           zFract="0.37865302"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32135"
                           xFract="0.74897512"
                           y3="2.10503"
                           yFract="0.24941114"
                           z3="6.33202"
                           zFract="0.2849694"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31799"
                           xFract="0.74857701"
                           y3="6.3387"
                           yFract="0.75103081"
                           z3="6.32385"
                           zFract="0.28460171"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31531"
                           xFract="0.74825948"
                           y3="0.02028"
                           yFract="0.00240284"
                           z3="4.20965"
                           zFract="0.1894532"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12169"
                           xFract="0.25138507"
                           y3="6.34286"
                           yFract="0.7515237"
                           z3="6.37168"
                           zFract="0.28675428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2186"
                           xFract="0.49983412"
                           y3="6.32164"
                           yFract="0.74900948"
                           z3="8.51559"
                           zFract="0.38323987"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32972"
                           xFract="0.74996682"
                           y3="4.2080"
                           yFract="0.4985782"
                           z3="4.21927"
                           zFract="0.18988614"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21951"
                           xFract="0.49994194"
                           y3="2.12033"
                           yFract="0.25122393"
                           z3="8.55589"
                           zFract="0.38505356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23728"
                           xFract="0.50204739"
                           y3="6.33096"
                           yFract="0.75011374"
                           z3="4.20538"
                           zFract="0.18926103"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00277"
                           xFract="-0.0003282"
                           y3="2.11877"
                           yFract="0.2510391"
                           z3="8.51815"
                           zFract="0.38335509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22214"
                           xFract="0.50025355"
                           y3="2.10933"
                           yFract="0.24992062"
                           z3="4.19576"
                           zFract="0.18882808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0075"
                           xFract="-0.00088863"
                           y3="2.10621"
                           yFract="0.24955095"
                           z3="4.19926"
                           zFract="0.1889856"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00341"
                           xFract="0.00040403"
                           y3="0.00984"
                           yFract="0.00116588"
                           z3="6.34777"
                           zFract="0.28567822"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33057"
                           xFract="0.75006754"
                           y3="-0.00149"
                           yFract="-0.00017654"
                           z3="8.46913"
                           zFract="0.38114896"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10959"
                           xFract="0.24995142"
                           y3="-0.00393"
                           yFract="-0.00046564"
                           z3="8.48647"
                           zFract="0.38192934"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.22526"
                           xFract="0.50062322"
                           y3="4.21424"
                           yFract="0.49931754"
                           z3="6.37292"
                           zFract="0.28681008"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00474"
                           xFract="-0.00056161"
                           y3="4.20763"
                           yFract="0.49853436"
                           z3="6.37423"
                           zFract="0.28686904"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00093"
                           xFract="0.00011019"
                           y3="6.3306"
                           yFract="0.75007109"
                           z3="4.23292"
                           zFract="0.19050045"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11799"
                           xFract="0.25094668"
                           y3="4.21697"
                           yFract="0.499641"
                           z3="4.26323"
                           zFract="0.19186454"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21338"
                           xFract="0.49921564"
                           y3="0.00399"
                           yFract="0.00047275"
                           z3="6.36663"
                           zFract="0.286527"/>
                     <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="0.01996"
                           xFract="0.00236493"
                           y3="2.11133"
                           yFract="0.25015758"
                           z3="6.2383"
                           zFract="0.28075158"/>
                     <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="2.10497"
                           xFract="0.24940403"
                           y3="0.07893"
                           yFract="0.0093519"
                           z3="6.26732"
                           zFract="0.28205761"/>
                     <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="-0.0044"
                           xFract="-0.00052133"
                           y3="-0.02651"
                           yFract="-0.003141"
                           z3="4.16202"
                           zFract="0.18730963"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00974"
                           xFract="0.00115403"
                           y3="-0.06437"
                           yFract="-0.00762678"
                           z3="8.50227"
                           zFract="0.38264041"/>
                     <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="2.12087"
                           xFract="0.25128791"
                           y3="2.05828"
                           yFract="0.24387204"
                           z3="4.22813"
                           zFract="0.19028488"/>
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                           id="a50"
                           x3="2.12027"
                           xFract="0.25121682"
                           y3="2.11376"
                           yFract="0.2504455"
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                           zFract="0.37839154"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49686256"
                           y3="2.1225"
                           yFract="0.25148104"
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                           zFract="0.27969172"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           z3="8.50887"
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                           zFract="0.18920252"/>
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                           yFract="0.74879384"
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                           zFract="0.37999775"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
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                     <bond atomRefs2="a32 a47" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
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                     <bond atomRefs2="a36 a76" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00436"
                           xFract="-0.00051659"
                           y3="6.3243"
                           yFract="0.74932464"
                           z3="8.43886"
                           zFract="0.37978668"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11097"
                           xFract="0.25011493"
                           y3="0.00727"
                           yFract="0.00086137"
                           z3="4.18688"
                           zFract="0.18842844"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11938"
                           xFract="0.25111137"
                           y3="2.09942"
                           yFract="0.24874645"
                           z3="6.33929"
                           zFract="0.28529658"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33134"
                           xFract="0.75015877"
                           y3="4.2249"
                           yFract="0.50058057"
                           z3="8.45769"
                           zFract="0.38063411"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="4.22248"
                           yFract="0.50029384"
                           z3="8.42577"
                           zFract="0.37919757"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31886"
                           xFract="0.74868009"
                           y3="2.1072"
                           yFract="0.24966825"
                           z3="6.33256"
                           zFract="0.2849937"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31497"
                           xFract="0.74821919"
                           y3="6.33768"
                           yFract="0.75090995"
                           z3="6.32454"
                           zFract="0.28463276"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3141"
                           xFract="0.74811611"
                           y3="0.02328"
                           yFract="0.00275829"
                           z3="4.2171"
                           zFract="0.18978848"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12497"
                           xFract="0.2517737"
                           y3="6.35018"
                           yFract="0.752391"
                           z3="6.36907"
                           zFract="0.28663681"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22119"
                           xFract="0.500141"
                           y3="6.3213"
                           yFract="0.74896919"
                           z3="8.52708"
                           zFract="0.38375698"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33174"
                           xFract="0.75020616"
                           y3="4.20648"
                           yFract="0.4983981"
                           z3="4.22439"
                           zFract="0.19011656"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22069"
                           xFract="0.50008175"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="8.56913"
                           zFract="0.38564941"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23673"
                           xFract="0.50198223"
                           y3="6.33062"
                           yFract="0.75007346"
                           z3="4.19777"
                           zFract="0.18891854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00348"
                           xFract="-0.00041232"
                           y3="2.11645"
                           yFract="0.25076422"
                           z3="8.52538"
                           zFract="0.38368047"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22168"
                           xFract="0.50019905"
                           y3="2.10926"
                           yFract="0.24991232"
                           z3="4.18841"
                           zFract="0.1884973"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00721"
                           xFract="-0.00085427"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="4.19362"
                           zFract="0.18873177"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0034"
                           xFract="0.00040284"
                           y3="0.01373"
                           yFract="0.00162678"
                           z3="6.3536"
                           zFract="0.28594059"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33396"
                           xFract="0.75046919"
                           y3="-0.00262"
                           yFract="-0.00031043"
                           z3="8.47149"
                           zFract="0.38125518"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10676"
                           xFract="0.24961611"
                           y3="-0.0041"
                           yFract="-0.00048578"
                           z3="8.49196"
                           zFract="0.38217642"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23141"
                           xFract="0.5013519"
                           y3="4.21415"
                           yFract="0.49930687"
                           z3="6.38062"
                           zFract="0.28715662"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01015"
                           xFract="-0.00120261"
                           y3="4.20256"
                           yFract="0.49793365"
                           z3="6.37734"
                           zFract="0.287009"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00548"
                           xFract="0.00064929"
                           y3="6.32936"
                           yFract="0.74992417"
                           z3="4.23671"
                           zFract="0.19067102"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11938"
                           xFract="0.25111137"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="4.2699"
                           zFract="0.19216472"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21197"
                           xFract="0.49904858"
                           y3="0.0051"
                           yFract="0.00060427"
                           z3="6.37387"
                           zFract="0.28685284"/>
                     <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="0.01849"
                           xFract="0.00219076"
                           y3="2.11192"
                           yFract="0.25022749"
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a74" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01205"
                           xFract="-0.00142773"
                           y3="6.33034"
                           yFract="0.75004028"
                           z3="8.4517"
                           zFract="0.38036454"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11076"
                           xFract="0.25009005"
                           y3="0.00491"
                           yFract="0.00058175"
                           z3="4.18941"
                           zFract="0.1885423"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11869"
                           xFract="0.25102962"
                           y3="2.09425"
                           yFract="0.24813389"
                           z3="6.33598"
                           zFract="0.28514761"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33159"
                           xFract="0.75018839"
                           y3="4.22776"
                           yFract="0.50091943"
                           z3="8.46157"
                           zFract="0.38080873"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1099"
                           xFract="0.24998815"
                           y3="4.22195"
                           yFract="0.50023104"
                           z3="8.44017"
                           zFract="0.37984563"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31591"
                           xFract="0.74833057"
                           y3="2.10979"
                           yFract="0.24997512"
                           z3="6.33322"
                           zFract="0.2850234"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31138"
                           xFract="0.74779384"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="6.32537"
                           zFract="0.28467012"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31265"
                           xFract="0.74794431"
                           y3="0.02685"
                           yFract="0.00318128"
                           z3="4.22596"
                           zFract="0.19018722"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12888"
                           xFract="0.25223697"
                           y3="6.3589"
                           yFract="0.75342417"
                           z3="6.36597"
                           zFract="0.2864973"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22427"
                           xFract="0.50050592"
                           y3="6.32088"
                           yFract="0.74891943"
                           z3="8.54076"
                           zFract="0.38437264"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33415"
                           xFract="0.75049171"
                           y3="4.20467"
                           yFract="0.49818365"
                           z3="4.23048"
                           zFract="0.19039064"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="2.12084"
                           yFract="0.25128436"
                           z3="8.58488"
                           zFract="0.38635824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23607"
                           xFract="0.50190403"
                           y3="6.33022"
                           yFract="0.75002607"
                           z3="4.18871"
                           zFract="0.1885108"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00432"
                           xFract="-0.00051185"
                           y3="2.11369"
                           yFract="0.2504372"
                           z3="8.53399"
                           zFract="0.38406796"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22113"
                           xFract="0.50013389"
                           y3="2.10918"
                           yFract="0.24990284"
                           z3="4.17968"
                           zFract="0.18810441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00687"
                           xFract="-0.00081398"
                           y3="2.11335"
                           yFract="0.25039692"
                           z3="4.1869"
                           zFract="0.18842934"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0034"
                           xFract="0.00040284"
                           y3="0.01836"
                           yFract="0.00217536"
                           z3="6.36053"
                           zFract="0.28625248"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33801"
                           xFract="0.75094905"
                           y3="-0.00397"
                           yFract="-0.00047038"
                           z3="8.4743"
                           zFract="0.38138164"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10338"
                           xFract="0.24921564"
                           y3="-0.00431"
                           yFract="-0.00051066"
                           z3="8.49848"
                           zFract="0.38246985"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23873"
                           xFract="0.50221919"
                           y3="4.21405"
                           yFract="0.49929502"
                           z3="6.3898"
                           zFract="0.28756976"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01657"
                           xFract="-0.00196327"
                           y3="4.19652"
                           yFract="0.49721801"
                           z3="6.38105"
                           zFract="0.28717597"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0109"
                           xFract="0.00129147"
                           y3="6.32789"
                           yFract="0.74975"
                           z3="4.24121"
                           zFract="0.19087354"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12105"
                           xFract="0.25130924"
                           y3="4.22672"
                           yFract="0.50079621"
                           z3="4.27784"
                           zFract="0.19252205"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21029"
                           xFract="0.49884953"
                           y3="0.00643"
                           yFract="0.00076185"
                           z3="6.38249"
                           zFract="0.28724077"/>
                     <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="0.01673"
                           xFract="0.00198223"
                           y3="2.11264"
                           yFract="0.2503128"
                           z3="6.22716"
                           zFract="0.28025023"/>
                     <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="2.1044"
                           xFract="0.24933649"
                           y3="0.10652"
                           yFract="0.01262085"
                           z3="6.26967"
                           zFract="0.28216337"/>
                     <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="-0.01182"
                           xFract="-0.00140047"
                           y3="-0.02721"
                           yFract="-0.00322393"
                           z3="4.16943"
                           zFract="0.18764311"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01868"
                           xFract="0.00221327"
                           y3="-0.06956"
                           yFract="-0.00824171"
                           z3="8.51175"
                           zFract="0.38306706"/>
                     <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="2.11389"
                           xFract="0.2504609"
                           y3="2.04613"
                           yFract="0.24243246"
                           z3="4.20864"
                           zFract="0.18940774"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11431"
                           xFract="0.25051066"
                           y3="2.11004"
                           yFract="0.25000474"
                           z3="8.41144"
                           zFract="0.37855266"/>
                     <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="4.19613"
                           xFract="0.4971718"
                           y3="2.12935"
                           yFract="0.25229265"
                           z3="6.20069"
                           zFract="0.27905896"/>
                     <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="6.32789"
                           xFract="0.74975"
                           y3="0.0135"
                           yFract="0.00159953"
                           z3="6.2957"
                           zFract="0.28333483"/>
                     <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="4.21744"
                           xFract="0.49969668"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="4.20483"
                           zFract="0.18923627"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.20243"
                           xFract="0.49791825"
                           y3="0.0074"
                           yFract="0.00087678"
                           z3="8.52115"
                           zFract="0.3834901"/>
                     <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="6.32473"
                           xFract="0.74937559"
                           y3="2.09405"
                           yFract="0.24811019"
                           z3="4.2125"
                           zFract="0.18958146"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32588"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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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="6.33551"
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" 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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00576"
                           xFract="-0.00068246"
                           y3="6.3208"
                           yFract="0.74890995"
                           z3="8.45615"
                           zFract="0.38056481"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11143"
                           xFract="0.25016943"
                           y3="0.0153"
                           yFract="0.0018128"
                           z3="4.19452"
                           zFract="0.18877228"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1208"
                           xFract="0.25127962"
                           y3="2.11613"
                           yFract="0.2507263"
                           z3="6.34249"
                           zFract="0.28544059"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="4.22548"
                           yFract="0.50064929"
                           z3="8.47945"
                           zFract="0.38161341"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1061"
                           xFract="0.24953791"
                           y3="4.22179"
                           yFract="0.50021209"
                           z3="8.45453"
                           zFract="0.3804919"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31123"
                           xFract="0.74777607"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="6.3410"
                           zFract="0.28537354"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30754"
                           xFract="0.74733886"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="6.32677"
                           zFract="0.28473312"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31425"
                           xFract="0.74813389"
                           y3="0.02657"
                           yFract="0.0031481"
                           z3="4.23761"
                           zFract="0.19071152"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.13033"
                           xFract="0.25240877"
                           y3="6.36135"
                           yFract="0.75371445"
                           z3="6.37511"
                           zFract="0.28690864"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22159"
                           xFract="0.50018839"
                           y3="6.3267"
                           yFract="0.749609"
                           z3="8.56892"
                           zFract="0.38563996"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33995"
                           xFract="0.75117891"
                           y3="4.20711"
                           yFract="0.49847275"
                           z3="4.23911"
                           zFract="0.19077903"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22261"
                           xFract="0.50030924"
                           y3="2.11586"
                           yFract="0.25069431"
                           z3="8.60687"
                           zFract="0.38734788"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23996"
                           xFract="0.50236493"
                           y3="6.32792"
                           yFract="0.74975355"
                           z3="4.18964"
                           zFract="0.18855266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00515"
                           xFract="-0.00061019"
                           y3="2.11129"
                           yFract="0.25015284"
                           z3="8.54818"
                           zFract="0.38470657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21659"
                           xFract="0.49959597"
                           y3="2.11243"
                           yFract="0.25028791"
                           z3="4.18285"
                           zFract="0.18824707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00481"
                           xFract="-0.00056991"
                           y3="2.12502"
                           yFract="0.25177962"
                           z3="4.18221"
                           zFract="0.18821827"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00079"
                           xFract="0.0000936"
                           y3="0.02145"
                           yFract="0.00254147"
                           z3="6.37173"
                           zFract="0.28675653"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33548"
                           xFract="0.75064929"
                           y3="0.00292"
                           yFract="0.00034597"
                           z3="8.48058"
                           zFract="0.38166427"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10632"
                           xFract="0.24956398"
                           y3="-0.00695"
                           yFract="-0.00082346"
                           z3="8.51407"
                           zFract="0.38317147"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23163"
                           xFract="0.50137796"
                           y3="4.21409"
                           yFract="0.49929976"
                           z3="6.41267"
                           zFract="0.28859901"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.0084"
                           xFract="-0.00099526"
                           y3="4.19372"
                           yFract="0.49688626"
                           z3="6.3979"
                           zFract="0.28793429"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01441"
                           xFract="0.00170735"
                           y3="6.3312"
                           yFract="0.75014218"
                           z3="4.24231"
                           zFract="0.19092304"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12927"
                           xFract="0.25228318"
                           y3="4.23326"
                           yFract="0.50157109"
                           z3="4.29384"
                           zFract="0.19324212"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2066"
                           xFract="0.49841232"
                           y3="0.00816"
                           yFract="0.00096682"
                           z3="6.39968"
                           zFract="0.2880144"/>
                     <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="0.01285"
                           xFract="0.00152251"
                           y3="2.10703"
                           yFract="0.2496481"
                           z3="6.22195"
                           zFract="0.28001575"/>
                     <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="2.10924"
                           xFract="0.24990995"
                           y3="0.13226"
                           yFract="0.01567062"
                           z3="6.27471"
                           zFract="0.28239019"/>
                     <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="-0.02164"
                           xFract="-0.00256398"
                           y3="-0.03523"
                           yFract="-0.00417417"
                           z3="4.18048"
                           zFract="0.18814041"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01608"
                           xFract="0.00190521"
                           y3="-0.06314"
                           yFract="-0.00748104"
                           z3="8.5216"
                           zFract="0.38351035"/>
                     <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="2.10402"
                           xFract="0.24929147"
                           y3="2.03989"
                           yFract="0.24169313"
                           z3="4.19641"
                           zFract="0.18885734"/>
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                           id="a50"
                           x3="2.10887"
                           xFract="0.24986611"
                           y3="2.10661"
                           yFract="0.24959834"
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                           zFract="0.37890909"/>
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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="0.49708531"
                           y3="2.12897"
                           yFract="0.25224763"
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                           zFract="0.27860261"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74887085"
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                           yFract="0.00134834"
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                           zFract="0.28323357"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.2500"
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                           yFract="0.50061019"
                           z3="8.56969"
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                     <bond atomRefs2="a30 a41" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a35 a50" order="S"/>
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00562"
                           xFract="-0.00066588"
                           y3="6.31921"
                           yFract="0.74872156"
                           z3="8.45633"
                           zFract="0.38057291"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11216"
                           xFract="0.25025592"
                           y3="0.01872"
                           yFract="0.00221801"
                           z3="4.19699"
                           zFract="0.18888344"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12097"
                           xFract="0.25129976"
                           y3="2.10837"
                           yFract="0.24980687"
                           z3="6.34822"
                           zFract="0.28569847"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33419"
                           xFract="0.75049645"
                           y3="4.22499"
                           yFract="0.50059123"
                           z3="8.48912"
                           zFract="0.3820486"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10642"
                           xFract="0.24957583"
                           y3="4.2204"
                           yFract="0.50004739"
                           z3="8.46008"
                           zFract="0.38074167"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31095"
                           xFract="0.74774289"
                           y3="2.11594"
                           yFract="0.25070379"
                           z3="6.34541"
                           zFract="0.28557201"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30619"
                           xFract="0.74717891"
                           y3="6.33234"
                           yFract="0.75027725"
                           z3="6.33226"
                           zFract="0.2849802"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31552"
                           xFract="0.74828436"
                           y3="0.02727"
                           yFract="0.00323104"
                           z3="4.23659"
                           zFract="0.19066562"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12994"
                           xFract="0.25236256"
                           y3="6.36216"
                           yFract="0.75381043"
                           z3="6.37867"
                           zFract="0.28706886"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22074"
                           xFract="0.50008768"
                           y3="6.32793"
                           yFract="0.74975474"
                           z3="8.58249"
                           zFract="0.38625068"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34287"
                           xFract="0.75152488"
                           y3="4.20853"
                           yFract="0.498641"
                           z3="4.24323"
                           zFract="0.19096445"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.22131"
                           xFract="0.50015521"
                           y3="2.1149"
                           yFract="0.25058057"
                           z3="8.61567"
                           zFract="0.38774392"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24052"
                           xFract="0.50243128"
                           y3="6.32809"
                           yFract="0.7497737"
                           z3="4.19118"
                           zFract="0.18862196"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00479"
                           xFract="-0.00056754"
                           y3="2.1093"
                           yFract="0.24991706"
                           z3="8.55497"
                           zFract="0.38501215"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21571"
                           xFract="0.49949171"
                           y3="2.11308"
                           yFract="0.25036493"
                           z3="4.18364"
                           zFract="0.18828263"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00475"
                           xFract="-0.0005628"
                           y3="2.12967"
                           yFract="0.25233057"
                           z3="4.18306"
                           zFract="0.18825653"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00241"
                           xFract="0.00028555"
                           y3="0.02213"
                           yFract="0.00262204"
                           z3="6.37615"
                           zFract="0.28695545"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33435"
                           xFract="0.7505154"
                           y3="0.00432"
                           yFract="0.00051185"
                           z3="8.48531"
                           zFract="0.38187714"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1061"
                           xFract="0.24953791"
                           y3="-0.00683"
                           yFract="-0.00080924"
                           z3="8.51867"
                           zFract="0.38337849"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23012"
                           xFract="0.50119905"
                           y3="4.21614"
                           yFract="0.49954265"
                           z3="6.42591"
                           zFract="0.28919487"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00586"
                           xFract="-0.00069431"
                           y3="4.19411"
                           yFract="0.49693246"
                           z3="6.40426"
                           zFract="0.28822052"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01627"
                           xFract="0.00192773"
                           y3="6.33413"
                           yFract="0.75048934"
                           z3="4.24208"
                           zFract="0.19091269"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13092"
                           xFract="0.25247867"
                           y3="4.23672"
                           yFract="0.50198104"
                           z3="4.29606"
                           zFract="0.19334203"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20321"
                           xFract="0.49801066"
                           y3="0.00798"
                           yFract="0.0009455"
                           z3="6.40444"
                           zFract="0.28822862"/>
                     <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="0.01305"
                           xFract="0.00154621"
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                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
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                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
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                     <bond atomRefs2="a29 a59" order="S"/>
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                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
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                     <bond atomRefs2="a31 a53" order="S"/>
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                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00926"
                           xFract="-0.00109716"
                           y3="6.32195"
                           yFract="0.74904621"
                           z3="8.46343"
                           zFract="0.38089244"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11362"
                           xFract="0.25042891"
                           y3="0.02344"
                           yFract="0.00277725"
                           z3="4.20029"
                           zFract="0.18903195"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12077"
                           xFract="0.25127607"
                           y3="2.10769"
                           yFract="0.2497263"
                           z3="6.36347"
                           zFract="0.28638479"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33106"
                           xFract="0.75012559"
                           y3="4.22448"
                           yFract="0.50053081"
                           z3="8.51334"
                           zFract="0.38313861"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10858"
                           xFract="0.24983175"
                           y3="4.21597"
                           yFract="0.49952251"
                           z3="8.47412"
                           zFract="0.38137354"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31125"
                           xFract="0.74777844"
                           y3="2.12068"
                           yFract="0.2512654"
                           z3="6.35832"
                           zFract="0.28615302"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30259"
                           xFract="0.74675237"
                           y3="6.32785"
                           yFract="0.74974526"
                           z3="6.35139"
                           zFract="0.28584113"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31827"
                           xFract="0.74861019"
                           y3="0.03136"
                           yFract="0.00371564"
                           z3="4.23466"
                           zFract="0.19057876"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12906"
                           xFract="0.25225829"
                           y3="6.36175"
                           yFract="0.75376185"
                           z3="6.38357"
                           zFract="0.28728938"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21997"
                           xFract="0.49999645"
                           y3="6.32797"
                           yFract="0.74975948"
                           z3="8.61556"
                           zFract="0.38773897"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34972"
                           xFract="0.75233649"
                           y3="4.21154"
                           yFract="0.49899763"
                           z3="4.25424"
                           zFract="0.19145995"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21788"
                           xFract="0.49974882"
                           y3="2.11405"
                           yFract="0.25047986"
                           z3="8.63509"
                           zFract="0.38861791"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23886"
                           xFract="0.5022346"
                           y3="6.32883"
                           yFract="0.74986137"
                           z3="4.1939"
                           zFract="0.18874437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00444"
                           xFract="-0.00052607"
                           y3="2.10527"
                           yFract="0.24943957"
                           z3="8.57186"
                           zFract="0.38577228"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21441"
                           xFract="0.49933768"
                           y3="2.11645"
                           yFract="0.25076422"
                           z3="4.18759"
                           zFract="0.1884604"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00435"
                           xFract="-0.0005154"
                           y3="2.13978"
                           yFract="0.25352844"
                           z3="4.18879"
                           zFract="0.1885144"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00377"
                           xFract="0.00044668"
                           y3="0.02392"
                           yFract="0.00283412"
                           z3="6.38414"
                           zFract="0.28731503"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33208"
                           xFract="0.75024645"
                           y3="0.0045"
                           yFract="0.00053318"
                           z3="8.49815"
                           zFract="0.382455"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10301"
                           xFract="0.2491718"
                           y3="-0.00691"
                           yFract="-0.00081872"
                           z3="8.52899"
                           zFract="0.38384293"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.22842"
                           xFract="0.50099763"
                           y3="4.22077"
                           yFract="0.50009123"
                           z3="6.45845"
                           zFract="0.29065932"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00166"
                           xFract="-0.00019668"
                           y3="4.19506"
                           yFract="0.49704502"
                           z3="6.41693"
                           zFract="0.28879073"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02217"
                           xFract="0.00262678"
                           y3="6.33976"
                           yFract="0.7511564"
                           z3="4.24332"
                           zFract="0.1909685"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13432"
                           xFract="0.25288152"
                           y3="4.24354"
                           yFract="0.5027891"
                           z3="4.30077"
                           zFract="0.19355401"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20083"
                           xFract="0.49772867"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="6.4118"
                           zFract="0.28855986"/>
                     <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="0.01692"
                           xFract="0.00200474"
                           y3="2.11079"
                           yFract="0.2500936"
                           z3="6.2303"
                           zFract="0.28039154"/>
                     <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="2.11272"
                           xFract="0.25032227"
                           y3="0.18024"
                           yFract="0.02135545"
                           z3="6.29219"
                           zFract="0.28317687"/>
                     <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="-0.0303"
                           xFract="-0.00359005"
                           y3="-0.06019"
                           yFract="-0.00713152"
                           z3="4.18872"
                           zFract="0.18851125"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01491"
                           xFract="0.00176659"
                           y3="-0.05652"
                           yFract="-0.00669668"
                           z3="8.53538"
                           zFract="0.38413051"/>
                     <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="2.07861"
                           xFract="0.24628081"
                           y3="2.04941"
                           yFract="0.24282109"
                           z3="4.21035"
                           zFract="0.1894847"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10854"
                           xFract="0.24982701"
                           y3="2.10709"
                           yFract="0.24965521"
                           z3="8.44222"
                           zFract="0.37993789"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.18472"
                           xFract="0.49581991"
                           y3="2.1343"
                           yFract="0.25287915"
                           z3="6.20638"
                           zFract="0.27931503"/>
                     <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="6.31307"
                           xFract="0.74799408"
                           y3="0.00723"
                           yFract="0.00085664"
                           z3="6.30596"
                           zFract="0.28379658"/>
                     <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="4.2352"
                           xFract="0.50180095"
                           y3="0.03497"
                           yFract="0.00414336"
                           z3="4.21493"
                           zFract="0.18969082"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.19838"
                           xFract="0.49743839"
                           y3="-0.00163"
                           yFract="-0.00019313"
                           z3="8.55659"
                           zFract="0.38508506"/>
                     <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="6.35537"
                           xFract="0.75300592"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" 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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.01034"
                           xFract="-0.00122512"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="8.48414"
                           zFract="0.38182448"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11239"
                           xFract="0.25028318"
                           y3="0.03025"
                           yFract="0.00358412"
                           z3="4.20414"
                           zFract="0.18920522"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12108"
                           xFract="0.2513128"
                           y3="2.11065"
                           yFract="0.25007701"
                           z3="6.37793"
                           zFract="0.28703555"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3309"
                           xFract="0.75010664"
                           y3="4.22235"
                           yFract="0.50027844"
                           z3="8.53384"
                           zFract="0.38406121"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10756"
                           xFract="0.2497109"
                           y3="4.21423"
                           yFract="0.49931635"
                           z3="8.49285"
                           zFract="0.38221647"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31176"
                           xFract="0.74783886"
                           y3="2.12279"
                           yFract="0.2515154"
                           z3="6.37551"
                           zFract="0.28692664"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30043"
                           xFract="0.74649645"
                           y3="6.32616"
                           yFract="0.74954502"
                           z3="6.3715"
                           zFract="0.28674617"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31998"
                           xFract="0.7488128"
                           y3="0.03712"
                           yFract="0.0043981"
                           z3="4.23917"
                           zFract="0.19078173"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12772"
                           xFract="0.25209953"
                           y3="6.35879"
                           yFract="0.75341114"
                           z3="6.38691"
                           zFract="0.28743969"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21838"
                           xFract="0.49980806"
                           y3="6.32583"
                           yFract="0.74950592"
                           z3="8.64228"
                           zFract="0.38894149"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35391"
                           xFract="0.75283294"
                           y3="4.21447"
                           yFract="0.49934479"
                           z3="4.2660"
                           zFract="0.1919892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2153"
                           xFract="0.49944313"
                           y3="2.11136"
                           yFract="0.25016114"
                           z3="8.64778"
                           zFract="0.38918902"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23489"
                           xFract="0.50176422"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="4.19894"
                           zFract="0.1889712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00565"
                           xFract="-0.00066943"
                           y3="2.10572"
                           yFract="0.24949289"
                           z3="8.58684"
                           zFract="0.38644644"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21247"
                           xFract="0.49910782"
                           y3="2.12346"
                           yFract="0.25159479"
                           z3="4.20033"
                           zFract="0.18903375"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00135"
                           xFract="-0.00015995"
                           y3="2.14522"
                           yFract="0.25417299"
                           z3="4.19986"
                           zFract="0.1890126"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00345"
                           xFract="0.00040877"
                           y3="0.02716"
                           yFract="0.00321801"
                           z3="6.38426"
                           zFract="0.28732043"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32901"
                           xFract="0.7498827"
                           y3="0.00224"
                           yFract="0.0002654"
                           z3="8.51238"
                           zFract="0.38309541"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.10012"
                           xFract="0.24882938"
                           y3="-0.00975"
                           yFract="-0.00115521"
                           z3="8.53378"
                           zFract="0.38405851"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2319"
                           xFract="0.50140995"
                           y3="4.22305"
                           yFract="0.50036137"
                           z3="6.48232"
                           zFract="0.29173357"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.00504"
                           xFract="-0.00059716"
                           y3="4.19928"
                           yFract="0.49754502"
                           z3="6.42675"
                           zFract="0.28923267"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02603"
                           xFract="0.00308412"
                           y3="6.34243"
                           yFract="0.75147275"
                           z3="4.24935"
                           zFract="0.19123987"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13824"
                           xFract="0.25334597"
                           y3="4.24426"
                           yFract="0.50287441"
                           z3="4.30551"
                           zFract="0.19376733"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20355"
                           xFract="0.49805095"
                           y3="0.00407"
                           yFract="0.00048223"
                           z3="6.41381"
                           zFract="0.28865032"/>
                     <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="0.02377"
                           xFract="0.00281635"
                           y3="2.11417"
                           yFract="0.25049408"
                           z3="6.24769"
                           zFract="0.28117417"/>
                     <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="2.10997"
                           xFract="0.24999645"
                           y3="0.18798"
                           yFract="0.02227251"
                           z3="6.30763"
                           zFract="0.28387174"/>
                     <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="-0.03203"
                           xFract="-0.00379502"
                           y3="-0.07579"
                           yFract="-0.00897986"
                           z3="4.18884"
                           zFract="0.18851665"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01673"
                           xFract="0.00198223"
                           y3="-0.05579"
                           yFract="-0.00661019"
                           z3="8.54304"
                           zFract="0.38447525"/>
                     <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="2.05302"
                           xFract="0.24324882"
                           y3="2.05925"
                           yFract="0.24398697"
                           z3="4.22809"
                           zFract="0.19028308"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11252"
                           xFract="0.25029858"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="8.46464"
                           zFract="0.38094689"/>
                     <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="4.17689"
                           xFract="0.49489218"
                           y3="2.13719"
                           yFract="0.25322156"
                           z3="6.22686"
                           zFract="0.28023672"/>
                     <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="6.31611"
                           xFract="0.74835427"
                           y3="0.00555"
                           yFract="0.00065758"
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                           zFract="0.28406661"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50200829"
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                           yFract="0.00714455"
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                           xFract="0.49702844"
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                           yFract="0.00029976"
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                           zFract="0.38562916"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75582701"
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                           yFract="0.25594668"
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                           zFract="0.19116562"/>
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                           xFract="0.7485782"
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                           yFract="0.24976303"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.01626896"
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                           yFract="0.51384597"
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                           zFract="0.19307606"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
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                     <bond atomRefs2="a34 a60" order="S"/>
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                     <bond atomRefs2="a35 a50" order="S"/>
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                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" 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.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00777"
                           xFract="-0.00092062"
                           y3="6.33031"
                           yFract="0.75003673"
                           z3="8.50213"
                           zFract="0.38263411"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1104"
                           xFract="0.25004739"
                           y3="0.0381"
                           yFract="0.00451422"
                           z3="4.20865"
                           zFract="0.18940819"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12187"
                           xFract="0.2514064"
                           y3="2.10483"
                           yFract="0.24938744"
                           z3="6.38731"
                           zFract="0.2874577"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33298"
                           xFract="0.75035308"
                           y3="4.21968"
                           yFract="0.49996209"
                           z3="8.54651"
                           zFract="0.38463141"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10455"
                           xFract="0.24935427"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="8.50839"
                           zFract="0.38291584"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31171"
                           xFract="0.74783294"
                           y3="2.12397"
                           yFract="0.25165521"
                           z3="6.38884"
                           zFract="0.28752655"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.29976"
                           xFract="0.74641706"
                           y3="6.32563"
                           yFract="0.74948223"
                           z3="6.38346"
                           zFract="0.28728443"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3209"
                           xFract="0.7489218"
                           y3="0.04083"
                           yFract="0.00483768"
                           z3="4.24526"
                           zFract="0.19105581"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12649"
                           xFract="0.25195379"
                           y3="6.35667"
                           yFract="0.75315995"
                           z3="6.39059"
                           zFract="0.28760531"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21614"
                           xFract="0.49954265"
                           y3="6.32481"
                           yFract="0.74938507"
                           z3="8.65851"
                           zFract="0.38967192"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35581"
                           xFract="0.75305806"
                           y3="4.2168"
                           yFract="0.49962085"
                           z3="4.27436"
                           zFract="0.19236544"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21399"
                           xFract="0.49928791"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="8.6548"
                           zFract="0.38950495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23252"
                           xFract="0.50148341"
                           y3="6.32807"
                           yFract="0.74977133"
                           z3="4.20424"
                           zFract="0.18920972"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00699"
                           xFract="-0.0008282"
                           y3="2.10779"
                           yFract="0.24973815"
                           z3="8.59657"
                           zFract="0.38688434"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21028"
                           xFract="0.49884834"
                           y3="2.12934"
                           yFract="0.25229147"
                           z3="4.21268"
                           zFract="0.18958956"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00193"
                           xFract="0.00022867"
                           y3="2.14754"
                           yFract="0.25444787"
                           z3="4.20848"
                           zFract="0.18940054"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00378"
                           xFract="0.00044787"
                           y3="0.03012"
                           yFract="0.00356872"
                           z3="6.38205"
                           zFract="0.28722097"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32612"
                           xFract="0.74954028"
                           y3="0.00114"
                           yFract="0.00013507"
                           z3="8.52261"
                           zFract="0.38355581"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09949"
                           xFract="0.24875474"
                           y3="-0.01295"
                           yFract="-0.00153436"
                           z3="8.53504"
                           zFract="0.38411521"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23588"
                           xFract="0.50188152"
                           y3="4.22377"
                           yFract="0.50044668"
                           z3="6.49525"
                           zFract="0.29231548"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01009"
                           xFract="-0.0011955"
                           y3="4.20391"
                           yFract="0.4980936"
                           z3="6.43397"
                           zFract="0.28955761"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02713"
                           xFract="0.00321445"
                           y3="6.34374"
                           yFract="0.75162796"
                           z3="4.25504"
                           zFract="0.19149595"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.14165"
                           xFract="0.25375"
                           y3="4.24268"
                           yFract="0.5026872"
                           z3="4.30934"
                           zFract="0.19393969"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20484"
                           xFract="0.49820379"
                           y3="0.0039"
                           yFract="0.00046209"
                           z3="6.41494"
                           zFract="0.28870117"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a16 a50" order="S"/>
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                     <bond atomRefs2="a16 a36" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
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                     <bond atomRefs2="a17 a74" order="S"/>
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                     <bond atomRefs2="a20 a78" order="S"/>
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                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a69" order="S"/>
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                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" 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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00051"
                           xFract="-0.00006043"
                           y3="6.33086"
                           yFract="0.7501019"
                           z3="8.5209"
                           zFract="0.38347885"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1092"
                           xFract="0.24990521"
                           y3="0.04024"
                           yFract="0.00476777"
                           z3="4.21393"
                           zFract="0.18964581"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11989"
                           xFract="0.2511718"
                           y3="2.12322"
                           yFract="0.25156635"
                           z3="6.40613"
                           zFract="0.28830468"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33549"
                           xFract="0.75065047"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="8.56495"
                           zFract="0.3854613"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10028"
                           xFract="0.24884834"
                           y3="4.21555"
                           yFract="0.49947275"
                           z3="8.52472"
                           zFract="0.38365077"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31361"
                           xFract="0.74805806"
                           y3="2.1243"
                           yFract="0.25169431"
                           z3="6.40437"
                           zFract="0.28822547"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30197"
                           xFract="0.74667891"
                           y3="6.32938"
                           yFract="0.74992654"
                           z3="6.39672"
                           zFract="0.28788119"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32063"
                           xFract="0.74888981"
                           y3="0.04496"
                           yFract="0.00532701"
                           z3="4.25164"
                           zFract="0.19134293"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1250"
                           xFract="0.25177725"
                           y3="6.35192"
                           yFract="0.75259716"
                           z3="6.40282"
                           zFract="0.28815572"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21372"
                           xFract="0.49925592"
                           y3="6.32421"
                           yFract="0.74931398"
                           z3="8.67532"
                           zFract="0.39042844"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3568"
                           xFract="0.75317536"
                           y3="4.21717"
                           yFract="0.49966469"
                           z3="4.28146"
                           zFract="0.19268497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21079"
                           xFract="0.49890877"
                           y3="2.10413"
                           yFract="0.2493045"
                           z3="8.66565"
                           zFract="0.38999325"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23296"
                           xFract="0.50153555"
                           y3="6.33017"
                           yFract="0.75002014"
                           z3="4.21776"
                           zFract="0.18981818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00536"
                           xFract="-0.00063507"
                           y3="2.10929"
                           yFract="0.24991588"
                           z3="8.60778"
                           zFract="0.38738884"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21073"
                           xFract="0.49890166"
                           y3="2.13244"
                           yFract="0.25265877"
                           z3="4.22251"
                           zFract="0.19003195"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00059"
                           xFract="0.00006991"
                           y3="2.15132"
                           yFract="0.25489573"
                           z3="4.22053"
                           zFract="0.18994284"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00227"
                           xFract="0.00026896"
                           y3="0.03151"
                           yFract="0.00373341"
                           z3="6.38397"
                           zFract="0.28730738"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32526"
                           xFract="0.74943839"
                           y3="-0.00037"
                           yFract="-0.00004384"
                           z3="8.53587"
                           zFract="0.38415257"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09903"
                           xFract="0.24870024"
                           y3="-0.01604"
                           yFract="-0.00190047"
                           z3="8.53893"
                           zFract="0.38429028"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23436"
                           xFract="0.50170142"
                           y3="4.2247"
                           yFract="0.50055687"
                           z3="6.51093"
                           zFract="0.29302115"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01008"
                           xFract="-0.00119431"
                           y3="4.2111"
                           yFract="0.4989455"
                           z3="6.44597"
                           zFract="0.29009766"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02776"
                           xFract="0.0032891"
                           y3="6.34958"
                           yFract="0.75231991"
                           z3="4.26238"
                           zFract="0.19182628"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13601"
                           xFract="0.25308175"
                           y3="4.23951"
                           yFract="0.50231161"
                           z3="4.3204"
                           zFract="0.19443744"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20573"
                           xFract="0.49830924"
                           y3="0.00399"
                           yFract="0.00047275"
                           z3="6.41921"
                           zFract="0.28889334"/>
                     <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="0.0314"
                           xFract="0.00372038"
                           y3="2.11787"
                           yFract="0.25093246"
                           z3="6.28571"
                           zFract="0.28288524"/>
                     <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="2.11092"
                           xFract="0.250109"
                           y3="0.17291"
                           yFract="0.02048697"
                           z3="6.32615"
                           zFract="0.28470522"/>
                     <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="-0.03282"
                           xFract="-0.00388863"
                           y3="-0.0951"
                           yFract="-0.01126777"
                           z3="4.18862"
                           zFract="0.18850675"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01022"
                           xFract="0.0012109"
                           y3="-0.05442"
                           yFract="-0.00644787"
                           z3="8.55711"
                           zFract="0.38510846"/>
                     <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="2.00499"
                           xFract="0.23755806"
                           y3="2.07103"
                           yFract="0.2453827"
                           z3="4.24339"
                           zFract="0.19097165"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11725"
                           xFract="0.250859"
                           y3="2.10612"
                           yFract="0.24954028"
                           z3="8.49825"
                           zFract="0.3824595"/>
                     <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="4.17505"
                           xFract="0.49467417"
                           y3="2.13712"
                           yFract="0.25321327"
                           z3="6.25279"
                           zFract="0.28140369"/>
                     <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="6.32097"
                           xFract="0.74893009"
                           y3="0.00625"
                           yFract="0.00074052"
                           z3="6.31776"
                           zFract="0.28432763"/>
                     <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="4.23757"
                           xFract="0.50208175"
                           y3="0.11509"
                           yFract="0.01363626"
                           z3="4.22232"
                           zFract="0.1900234"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.19691"
                           xFract="0.49726422"
                           y3="0.0111"
                           yFract="0.00131517"
                           z3="8.5793"
                           zFract="0.38610711"/>
                     <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="6.42916"
                           xFract="0.76174882"
                           y3="2.17036"
                           yFract="0.25715166"
                           z3="4.26732"
                           zFract="0.1920486"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31351"
                           xFract="0.74804621"
                           y3="2.10381"
                           yFract="0.24926659"
                           z3="8.51556"
                           zFract="0.38323852"/>
                     <atom elementType="O"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.23">
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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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                           yFract="0.5000"
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                           yFract="0.4995391"
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                           yFract="0.49963152"
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                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" 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.24">
                  <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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00044"
                           xFract="0.00005213"
                           y3="6.33291"
                           yFract="0.75034479"
                           z3="8.52774"
                           zFract="0.38378668"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11129"
                           xFract="0.25015284"
                           y3="0.03714"
                           yFract="0.00440047"
                           z3="4.21761"
                           zFract="0.18981143"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11994"
                           xFract="0.25117773"
                           y3="2.10938"
                           yFract="0.24992654"
                           z3="6.4147"
                           zFract="0.28869037"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33463"
                           xFract="0.75054858"
                           y3="4.22062"
                           yFract="0.50007346"
                           z3="8.57543"
                           zFract="0.38593294"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10078"
                           xFract="0.24890758"
                           y3="4.21624"
                           yFract="0.4995545"
                           z3="8.5334"
                           zFract="0.3840414"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31644"
                           xFract="0.74839336"
                           y3="2.12529"
                           yFract="0.25181161"
                           z3="6.41189"
                           zFract="0.28856391"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30414"
                           xFract="0.74693602"
                           y3="6.33234"
                           yFract="0.75027725"
                           z3="6.40609"
                           zFract="0.28830288"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31921"
                           xFract="0.74872156"
                           y3="0.04695"
                           yFract="0.0055628"
                           z3="4.25213"
                           zFract="0.19136499"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12712"
                           xFract="0.25202844"
                           y3="6.35192"
                           yFract="0.75259716"
                           z3="6.4143"
                           zFract="0.28867237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21512"
                           xFract="0.4994218"
                           y3="6.3246"
                           yFract="0.74936019"
                           z3="8.68261"
                           zFract="0.39075653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3554"
                           xFract="0.75300948"
                           y3="4.21682"
                           yFract="0.49962322"
                           z3="4.28378"
                           zFract="0.19278938"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21029"
                           xFract="0.49884953"
                           y3="2.10465"
                           yFract="0.24936611"
                           z3="8.67455"
                           zFract="0.39039379"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23579"
                           xFract="0.50187085"
                           y3="6.33327"
                           yFract="0.75038744"
                           z3="4.22649"
                           zFract="0.19021107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00318"
                           xFract="-0.00037678"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="8.61368"
                           zFract="0.38765437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21308"
                           xFract="0.49918009"
                           y3="2.13161"
                           yFract="0.25256043"
                           z3="4.22084"
                           zFract="0.1899568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00275"
                           xFract="-0.00032583"
                           y3="2.15244"
                           yFract="0.25502844"
                           z3="4.22816"
                           zFract="0.19028623"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00304"
                           xFract="0.00036019"
                           y3="0.0322"
                           yFract="0.00381517"
                           z3="6.39197"
                           zFract="0.28766742"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32803"
                           xFract="0.74976659"
                           y3="-0.00164"
                           yFract="-0.00019431"
                           z3="8.54445"
                           zFract="0.3845387"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.0978"
                           xFract="0.2485545"
                           y3="-0.01548"
                           yFract="-0.00183412"
                           z3="8.54236"
                           zFract="0.38444464"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23556"
                           xFract="0.5018436"
                           y3="4.22609"
                           yFract="0.50072156"
                           z3="6.52124"
                           zFract="0.29348515"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01064"
                           xFract="-0.00126066"
                           y3="4.21551"
                           yFract="0.49946801"
                           z3="6.45516"
                           zFract="0.29051125"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02947"
                           xFract="0.00349171"
                           y3="6.35092"
                           yFract="0.75247867"
                           z3="4.26596"
                           zFract="0.1919874"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13319"
                           xFract="0.25274763"
                           y3="4.23825"
                           yFract="0.50216232"
                           z3="4.32506"
                           zFract="0.19464716"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20428"
                           xFract="0.49813744"
                           y3="0.00561"
                           yFract="0.00066469"
                           z3="6.42558"
                           zFract="0.28918002"/>
                     <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="0.03186"
                           xFract="0.00377488"
                           y3="2.12099"
                           yFract="0.25130213"
                           z3="6.30349"
                           zFract="0.28368542"/>
                     <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="2.11271"
                           xFract="0.25032109"
                           y3="0.1713"
                           yFract="0.02029621"
                           z3="6.32903"
                           zFract="0.28483483"/>
                     <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="-0.0318"
                           xFract="-0.00376777"
                           y3="-0.10219"
                           yFract="-0.01210782"
                           z3="4.1924"
                           zFract="0.18867687"/>
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                           id="a47"
                           x3="0.00705"
                           xFract="0.00083531"
                           y3="-0.05379"
                           yFract="-0.00637322"
                           z3="8.5647"
                           zFract="0.38545005"/>
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                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.23539692"
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                           yFract="0.24558886"
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                           zFract="0.19083393"/>
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                           xFract="0.5000"
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
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                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00157"
                           xFract="-0.00018602"
                           y3="6.3332"
                           yFract="0.75037915"
                           z3="8.52935"
                           zFract="0.38385914"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11294"
                           xFract="0.25034834"
                           y3="0.03437"
                           yFract="0.00407227"
                           z3="4.21741"
                           zFract="0.18980243"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12353"
                           xFract="0.25160308"
                           y3="2.1159"
                           yFract="0.25069905"
                           z3="6.41297"
                           zFract="0.28861251"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33413"
                           xFract="0.75048934"
                           y3="4.22245"
                           yFract="0.50029028"
                           z3="8.57773"
                           zFract="0.38603645"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10298"
                           xFract="0.24916825"
                           y3="4.21745"
                           yFract="0.49969787"
                           z3="8.53526"
                           zFract="0.38412511"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31769"
                           xFract="0.74854147"
                           y3="2.12594"
                           yFract="0.25188863"
                           z3="6.4143"
                           zFract="0.28867237"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30464"
                           xFract="0.74699526"
                           y3="6.33354"
                           yFract="0.75041943"
                           z3="6.40947"
                           zFract="0.288455"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31902"
                           xFract="0.74869905"
                           y3="0.04644"
                           yFract="0.00550237"
                           z3="4.25239"
                           zFract="0.19137669"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.12987"
                           xFract="0.25235427"
                           y3="6.35287"
                           yFract="0.75270972"
                           z3="6.42035"
                           zFract="0.28894464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21682"
                           xFract="0.49962322"
                           y3="6.32566"
                           yFract="0.74948578"
                           z3="8.68378"
                           zFract="0.39080918"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3528"
                           xFract="0.75270142"
                           y3="4.21829"
                           yFract="0.49979739"
                           z3="4.28408"
                           zFract="0.19280288"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21243"
                           xFract="0.49910308"
                           y3="2.10678"
                           yFract="0.24961848"
                           z3="8.6791"
                           zFract="0.39059856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2378"
                           xFract="0.502109"
                           y3="6.3341"
                           yFract="0.75048578"
                           z3="4.22704"
                           zFract="0.19023582"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00293"
                           xFract="-0.00034716"
                           y3="2.1057"
                           yFract="0.24949052"
                           z3="8.61571"
                           zFract="0.38774572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21387"
                           xFract="0.4992737"
                           y3="2.13381"
                           yFract="0.25282109"
                           z3="4.21713"
                           zFract="0.18978983"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00118"
                           xFract="-0.00013981"
                           y3="2.15104"
                           yFract="0.25486256"
                           z3="4.23152"
                           zFract="0.19043744"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00152"
                           xFract="0.00018009"
                           y3="0.03155"
                           yFract="0.00373815"
                           z3="6.39818"
                           zFract="0.28794689"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32998"
                           xFract="0.74999763"
                           y3="-0.00108"
                           yFract="-0.00012796"
                           z3="8.54789"
                           zFract="0.38469352"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09793"
                           xFract="0.24856991"
                           y3="-0.01456"
                           yFract="-0.00172512"
                           z3="8.5475"
                           zFract="0.38467597"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23624"
                           xFract="0.50192417"
                           y3="4.22566"
                           yFract="0.50067062"
                           z3="6.5252"
                           zFract="0.29366337"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01037"
                           xFract="-0.00122867"
                           y3="4.21619"
                           yFract="0.49954858"
                           z3="6.46027"
                           zFract="0.29074122"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03153"
                           xFract="0.00373578"
                           y3="6.34889"
                           yFract="0.75223815"
                           z3="4.26729"
                           zFract="0.19204725"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13404"
                           xFract="0.25284834"
                           y3="4.23752"
                           yFract="0.50207583"
                           z3="4.32685"
                           zFract="0.19472772"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20634"
                           xFract="0.49838152"
                           y3="0.00733"
                           yFract="0.00086848"
                           z3="6.43091"
                           zFract="0.28941989"/>
                     <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="0.03181"
                           xFract="0.00376896"
                           y3="2.12126"
                           yFract="0.25133412"
                           z3="6.31096"
                           zFract="0.2840216"/>
                     <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="2.11115"
                           xFract="0.25013626"
                           y3="0.16697"
                           yFract="0.01978318"
                           z3="6.32996"
                           zFract="0.28487669"/>
                     <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="-0.03077"
                           xFract="-0.00364573"
                           y3="-0.10718"
                           yFract="-0.01269905"
                           z3="4.19696"
                           zFract="0.18888209"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00936"
                           xFract="0.001109"
                           y3="-0.0536"
                           yFract="-0.00635071"
                           z3="8.5693"
                           zFract="0.38565707"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a44" 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.27">
                  <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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00211"
                           xFract="-0.00025"
                           y3="6.33203"
                           yFract="0.75024052"
                           z3="8.53211"
                           zFract="0.38398335"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11322"
                           xFract="0.25038152"
                           y3="0.03125"
                           yFract="0.00370261"
                           z3="4.21889"
                           zFract="0.18986904"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.12447"
                           xFract="0.25171445"
                           y3="2.11499"
                           yFract="0.25059123"
                           z3="6.40992"
                           zFract="0.28847525"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.33511"
                           xFract="0.75060545"
                           y3="4.22373"
                           yFract="0.50044194"
                           z3="8.57859"
                           zFract="0.38607516"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10457"
                           xFract="0.24935664"
                           y3="4.21949"
                           yFract="0.49993957"
                           z3="8.53814"
                           zFract="0.38425473"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31864"
                           xFract="0.74865403"
                           y3="2.12725"
                           yFract="0.25204384"
                           z3="6.41535"
                           zFract="0.28871962"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30455"
                           xFract="0.7469846"
                           y3="6.33372"
                           yFract="0.75044076"
                           z3="6.41003"
                           zFract="0.2884802"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31971"
                           xFract="0.74878081"
                           y3="0.04468"
                           yFract="0.00529384"
                           z3="4.25445"
                           zFract="0.1914694"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1313"
                           xFract="0.2525237"
                           y3="6.35619"
                           yFract="0.75310308"
                           z3="6.42604"
                           zFract="0.28920072"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21711"
                           xFract="0.49965758"
                           y3="6.32772"
                           yFract="0.74972986"
                           z3="8.68392"
                           zFract="0.39081548"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34997"
                           xFract="0.75236611"
                           y3="4.22035"
                           yFract="0.50004147"
                           z3="4.28471"
                           zFract="0.19283123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21466"
                           xFract="0.4993673"
                           y3="2.10832"
                           yFract="0.24980095"
                           z3="8.68334"
                           zFract="0.39078938"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23945"
                           xFract="0.5023045"
                           y3="6.33403"
                           yFract="0.75047749"
                           z3="4.22518"
                           zFract="0.19015212"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00247"
                           xFract="-0.00029265"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="8.61725"
                           zFract="0.38781503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21427"
                           xFract="0.49932109"
                           y3="2.1328"
                           yFract="0.25270142"
                           z3="4.21353"
                           zFract="0.18962781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00104"
                           xFract="-0.00012322"
                           y3="2.14776"
                           yFract="0.25447393"
                           z3="4.23477"
                           zFract="0.19058371"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00138"
                           xFract="0.00016351"
                           y3="0.03057"
                           yFract="0.00362204"
                           z3="6.40352"
                           zFract="0.28818722"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33172"
                           xFract="0.75020379"
                           y3="0.00084"
                           yFract="0.00009953"
                           z3="8.55166"
                           zFract="0.38486319"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.09919"
                           xFract="0.24871919"
                           y3="-0.01307"
                           yFract="-0.00154858"
                           z3="8.55417"
                           zFract="0.38497615"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.23815"
                           xFract="0.50215047"
                           y3="4.22595"
                           yFract="0.50070498"
                           z3="6.52746"
                           zFract="0.29376508"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="-0.01101"
                           xFract="-0.0013045"
                           y3="4.2161"
                           yFract="0.49953791"
                           z3="6.46429"
                           zFract="0.29092214"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03433"
                           xFract="0.00406754"
                           y3="6.34928"
                           yFract="0.75228436"
                           z3="4.26943"
                           zFract="0.19214356"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.13197"
                           xFract="0.25260308"
                           y3="4.23833"
                           yFract="0.5021718"
                           z3="4.32774"
                           zFract="0.19476778"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20685"
                           xFract="0.49844194"
                           y3="0.01025"
                           yFract="0.00121445"
                           z3="6.4358"
                           zFract="0.28963996"/>
                     <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="0.03202"
                           xFract="0.00379384"
                           y3="2.12172"
                           yFract="0.25138863"
                           z3="6.31426"
                           zFract="0.28417012"/>
                     <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="2.11104"
                           xFract="0.25012322"
                           y3="0.16475"
                           yFract="0.01952014"
                           z3="6.3295"
                           zFract="0.28485599"/>
                     <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="-0.02912"
                           xFract="-0.00345024"
                           y3="-0.11283"
                           yFract="-0.01336848"
                           z3="4.20087"
                           zFract="0.18905806"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0115"
                           xFract="0.00136256"
                           y3="-0.05393"
                           yFract="-0.00638981"
                           z3="8.57478"
                           zFract="0.38590369"/>
                     <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="1.97457"
                           xFract="0.23395379"
                           y3="2.07142"
                           yFract="0.24542891"
                           z3="4.23852"
                           zFract="0.19075248"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11358"
                           xFract="0.25042417"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="8.50569"
                           zFract="0.38279433"/>
                     <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="4.17927"
                           xFract="0.49517417"
                           y3="2.14702"
                           yFract="0.25438626"
                           z3="6.24122"
                           zFract="0.28088299"/>
                     <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="6.3184"
                           xFract="0.74862559"
                           y3="0.01255"
                           yFract="0.00148697"
                           z3="6.32964"
                           zFract="0.28486229"/>
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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="0.50139336"
                           y3="0.15277"
                           yFract="0.01810071"
                           z3="4.2296"
                           zFract="0.19035104"/>
                     <atom elementType="O"
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                           xFract="0.49756754"
                           y3="0.01356"
                           yFract="0.00160664"
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                           zFract="0.38620792"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a59"
                           x3="6.45869"
                           xFract="0.76524763"
                           y3="2.16242"
                           yFract="0.2562109"
                           z3="4.27014"
                           zFract="0.19217552"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3200"
                           xFract="0.74881517"
                           y3="2.10529"
                           yFract="0.24944194"
                           z3="8.53897"
                           zFract="0.38429208"/>
                     <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="0.01929"
                           xFract="0.00228555"
                           y3="6.34709"
                           yFract="0.75202488"
                           z3="6.46639"
                           zFract="0.29101665"/>
                     <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="2.1421"
                           xFract="0.25380332"
                           y3="4.08412"
                           yFract="0.48390047"
                           z3="6.4613"
                           zFract="0.29078758"/>
                     <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="0.11051"
                           xFract="0.0130936"
                           y3="4.37924"
                           yFract="0.5188673"
                           z3="4.32614"
                           zFract="0.19469577"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00467"
                           xFract="0.00055332"
                           y3="4.26908"
                           yFract="0.50581517"
                           z3="8.6193"
                           zFract="0.38790729"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.2191"
                           xFract="0.26292654"
                           y3="6.42476"
                           yFract="0.76122749"
                           z3="4.20922"
                           zFract="0.18943384"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.09103"
                           xFract="0.24775237"
                           y3="6.32179"
                           yFract="0.74902725"
                           z3="8.54435"
                           zFract="0.3845342"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.19364"
                           xFract="0.49687678"
                           y3="6.31562"
                           yFract="0.74829621"
                           z3="6.25256"
                           zFract="0.28139334"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.31268"
                           xFract="0.74794787"
                           y3="4.2279"
                           yFract="0.50093602"
                           z3="6.49263"
                           zFract="0.29219757"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.14697"
                           xFract="0.49134716"
                           y3="4.1033"
                           yFract="0.48617299"
                           z3="4.1121"
                           zFract="0.18506301"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="4.20612"
                           yFract="0.49835545"
                           z3="8.67521"
                           zFract="0.39042349"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.26441"
                           xFract="0.74222867"
                           y3="6.31934"
                           yFract="0.74873697"
                           z3="4.24969"
                           zFract="0.19125518"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.34301"
                           xFract="0.75154147"
                           y3="6.33867"
                           yFract="0.75102725"
                           z3="8.53459"
                           zFract="0.38409496"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a63" order="S"/>
                     <bond atomRefs2="a1 a68" order="S"/>
                     <bond atomRefs2="a1 a65" order="S"/>
                     <bond atomRefs2="a1 a48" order="S"/>
                     <bond atomRefs2="a1 a75" order="S"/>
                     <bond atomRefs2="a2 a62" order="S"/>
                     <bond atomRefs2="a2 a67" order="S"/>
                     <bond atomRefs2="a2 a70" order="S"/>
                     <bond atomRefs2="a3 a43" order="S"/>
                     <bond atomRefs2="a3 a46" order="S"/>
                     <bond atomRefs2="a3 a49" order="S"/>
                     <bond atomRefs2="a3 a44" order="S"/>
                     <bond atomRefs2="a3 a56" order="S"/>
                     <bond atomRefs2="a4 a64" order="S"/>
                     <bond atomRefs2="a4 a50" order="S"/>
                     <bond atomRefs2="a4 a44" order="S"/>
                     <bond atomRefs2="a4 a42" order="S"/>
                     <bond atomRefs2="a4 a52" order="S"/>
                     <bond atomRefs2="a5 a51" order="S"/>
                     <bond atomRefs2="a5 a58" order="S"/>
                     <bond atomRefs2="a5 a55" order="S"/>
                     <bond atomRefs2="a5 a75" order="S"/>
                     <bond atomRefs2="a5 a48" order="S"/>
                     <bond atomRefs2="a6 a69" order="S"/>
                     <bond atomRefs2="a6 a63" order="S"/>
                     <bond atomRefs2="a6 a68" order="S"/>
                     <bond atomRefs2="a6 a61" order="S"/>
                     <bond atomRefs2="a6 a71" order="S"/>
                     <bond atomRefs2="a7 a51" order="S"/>
                     <bond atomRefs2="a7 a58" order="S"/>
                     <bond atomRefs2="a7 a53" order="S"/>
                     <bond atomRefs2="a7 a73" order="S"/>
                     <bond atomRefs2="a8 a61" order="S"/>
                     <bond atomRefs2="a8 a65" order="S"/>
                     <bond atomRefs2="a8 a68" order="S"/>
                     <bond atomRefs2="a9 a76" order="S"/>
                     <bond atomRefs2="a9 a75" order="S"/>
                     <bond atomRefs2="a9 a71" order="S"/>
                     <bond atomRefs2="a9 a73" order="S"/>
                     <bond atomRefs2="a9 a51" order="S"/>
                     <bond atomRefs2="a9 a63" order="S"/>
                     <bond atomRefs2="a10 a58" order="S"/>
                     <bond atomRefs2="a10 a53" order="S"/>
                     <bond atomRefs2="a10 a55" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a74" order="S"/>
                     <bond atomRefs2="a11 a80" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a11 a36" order="S"/>
                     <bond atomRefs2="a11 a60" order="S"/>
                     <bond atomRefs2="a11 a17" order="S"/>
                     <bond atomRefs2="a12 a48" order="S"/>
                     <bond atomRefs2="a12 a43" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a41" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a49" order="S"/>
                     <bond atomRefs2="a12 a63" order="S"/>
                     <bond atomRefs2="a12 a51" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a46" order="S"/>
                     <bond atomRefs2="a13 a45" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a14 a41" order="S"/>
                     <bond atomRefs2="a14 a45" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a15 a79" order="S"/>
                     <bond atomRefs2="a15 a78" order="S"/>
                     <bond atomRefs2="a15 a73" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a71" order="S"/>
                     <bond atomRefs2="a16 a64" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a16 a67" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a36" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a79" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a36" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a70" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a72" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a24 a59" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a77" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a43" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a56" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a43" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a54" order="S"/>
                     <bond atomRefs2="a34 a60" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a62" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a66" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a44" 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 0.011 0.002 0.000 0.004 -0.001 0.000 0.007 0.001 0.007 -0.000 0.004 -0.001 0.004 0.004 -0.000 0.002 -0.000 0.003 0.004 0.005 0.002 0.014 0.001 -0.000 0.004 0.012 0.014 0.001 -0.002 0.001 -0.001 0.013 -0.000 0.000 0.001 -0.000 0.000 0.003 0.000 0.001 0.002 0.009 0.006 0.006 0.004 0.003 0.006 0.007 0.005 0.010 0.001 0.010 0.000 0.007 0.004 0.001 0.011 -0.000 0.001 0.008 0.005 0.010 0.002 0.006 -0.003 0.003 0.010 0.004 0.002 0.007 -0.003 0.005 -0.001 0.011 0.002 0.001 0.008 -0.005 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.007 0.011 0.000 -0.000 0.007 -0.002 -0.001 0.010 -0.004 0.006 -0.000 0.006 -0.002 0.005 0.005 0.000 0.004 -0.001 0.003 0.004 0.005 0.003 0.004 0.002 -0.003 0.000 0.004 0.012 -0.000 0.002 0.004 -0.001 0.010 0.000 0.003 0.002 -0.000 0.003 0.007 0.001 -0.006 -0.003 0.122 0.025 0.044 0.040 0.012 0.042 0.027 0.086 0.161 -0.043 0.151 0.001 0.047 -0.006 0.007 0.150 -0.069 0.013 0.123 0.065 0.133 -0.023 0.046 -0.050 0.007 0.106 -0.037 -0.050 0.063 -0.124 0.009 -0.019 0.114 -0.035 0.006 0.085 -0.120 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.300 1.188 1.392 0.993 1.381 1.445 1.542 1.460 1.154 1.331 -0.000 0.002 -0.001 0.001 0.002 0.000 0.001 -0.000 0.001 0.000 -0.407 -0.452 -0.133 -0.469 0.182 -0.521 -0.072 -0.331 -0.379 -0.383 0.009 -0.000 0.005 -0.000 0.002 -0.000 -0.002 -0.000 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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.311 1.210 1.394 0.993 1.393 1.442 1.541 1.477 1.150 1.343 -0.001 0.013 -0.004 0.009 0.011 0.000 0.007 -0.001 0.006 0.008 -0.397 -0.446 -0.114 -0.466 0.178 -0.516 -0.056 -0.305 -0.378 -0.384 0.014 -0.002 0.027 -0.000 0.005 0.003 -0.003 0.003 0.017 0.001 -0.005 -0.001 0.131 0.031 0.050 0.045 0.015 0.048 0.034 0.091 0.170 -0.042 0.161 0.002 0.054 -0.002 0.009 0.161 -0.069 0.015 0.132 0.070 0.144 -0.021 0.053 -0.053 0.009 0.116 -0.033 -0.049 0.070 -0.128 0.015 -0.019 0.125 -0.033 0.007 0.093 -0.125 0.010</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.295</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.225</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.246</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.765</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.02223477</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-423.00901362</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-423.01562419</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4525</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2919312E-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="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-0.00211"
                        xFract="-0.00025"
                        y3="6.33203"
                        yFract="0.75024052"
                        z3="8.53211"
                        zFract="0.38398335"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.11322"
                        xFract="0.25038152"
                        y3="0.03125"
                        yFract="0.00370261"
                        z3="4.21889"
                        zFract="0.18986904"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.12447"
                        xFract="0.25171445"
                        y3="2.11499"
                        yFract="0.25059123"
                        z3="6.40992"
                        zFract="0.28847525"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.33511"
                        xFract="0.75060545"
                        y3="4.22373"
                        yFract="0.50044194"
                        z3="8.57859"
                        zFract="0.38607516"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.10457"
                        xFract="0.24935664"
                        y3="4.21949"
                        yFract="0.49993957"
                        z3="8.53814"
                        zFract="0.38425473"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.31864"
                        xFract="0.74865403"
                        y3="2.12725"
                        yFract="0.25204384"
                        z3="6.41535"
                        zFract="0.28871962"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.30455"
                        xFract="0.7469846"
                        y3="6.33372"
                        yFract="0.75044076"
                        z3="6.41003"
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                  <bond atomRefs2="a33 a71" order="S"/>
                  <bond atomRefs2="a33 a75" order="S"/>
                  <bond atomRefs2="a33 a78" order="S"/>
                  <bond atomRefs2="a33 a68" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a37 a66" order="S"/>
                  <bond atomRefs2="a37 a67" order="S"/>
                  <bond atomRefs2="a37 a62" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a66" order="S"/>
                  <bond atomRefs2="a38 a62" order="S"/>
                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a69" order="S"/>
                  <bond atomRefs2="a39 a76" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a69" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a57" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
