<?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">2024-02-12T15:48:55.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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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="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        zFract="0.09495"/>
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                        id="a7"
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                        z3="6.32958876"
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                        y3="4.2200"
                        yFract="0.5000"
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                        id="a9"
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                        xFract="0.2500"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="2.1100"
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                        y3="4.2200"
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                        y3="2.1100"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
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                        id="a19"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.28485998"/>
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
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                        id="a26"
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                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
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                        id="a27"
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                        y3="6.3300"
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                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.37981999"/>
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a41" order="S"/>
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                  <bond atomRefs2="a36 a59" order="S"/>
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                  <bond atomRefs2="a38 a80" order="S"/>
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                  <bond atomRefs2="a38 a60" order="S"/>
                  <bond atomRefs2="a39 a72" order="S"/>
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                  <bond atomRefs2="a39 a80" order="S"/>
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                  <bond atomRefs2="a40 a72" 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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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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                  <scalar dataType="xsd:integer">0</scalar>
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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">
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               <parameter dictRef="v:lhfone">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a19"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
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                     <bond atomRefs2="a27 a72" order="S"/>
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                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
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                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" 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 a46" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a72" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11901"
                           xFract="0.25106754"
                           y3="-0.0046"
                           yFract="-0.00054502"
                           z3="4.22289"
                           zFract="0.19004905"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33022"
                           xFract="0.75002607"
                           y3="4.22419"
                           yFract="0.50049645"
                           z3="4.22283"
                           zFract="0.19004635"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22832"
                           xFract="0.50098578"
                           y3="2.1052"
                           yFract="0.24943128"
                           z3="4.20566"
                           zFract="0.18927363"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00319"
                           xFract="-0.00037796"
                           y3="6.32984"
                           yFract="0.74998104"
                           z3="4.22612"
                           zFract="0.19019442"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2254"
                           xFract="0.50063981"
                           y3="4.2210"
                           yFract="0.50011848"
                           z3="6.33972"
                           zFract="0.28531593"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10832"
                           xFract="0.24980095"
                           y3="4.20999"
                           yFract="0.49881398"
                           z3="8.42484"
                           zFract="0.37915572"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22421"
                           xFract="0.50049882"
                           y3="2.09553"
                           yFract="0.24828555"
                           z3="8.42924"
                           zFract="0.37935374"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.01681"
                           xFract="-0.00199171"
                           y3="-0.00069"
                           yFract="-0.00008175"
                           z3="6.33941"
                           zFract="0.28530198"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23678"
                           xFract="0.50198815"
                           y3="-0.00389"
                           yFract="-0.0004609"
                           z3="6.34391"
                           zFract="0.2855045"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11865"
                           xFract="0.25102488"
                           y3="2.11966"
                           yFract="0.25114455"
                           z3="6.34389"
                           zFract="0.2855036"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00047"
                           xFract="0.00005569"
                           y3="6.3445"
                           yFract="0.75171801"
                           z3="8.4321"
                           zFract="0.37948245"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.32108"
                           xFract="0.74894313"
                           y3="2.10165"
                           yFract="0.24901066"
                           z3="6.34884"
                           zFract="0.28572637"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32696"
                           xFract="0.74963981"
                           y3="6.33749"
                           yFract="0.75088744"
                           z3="6.33228"
                           zFract="0.2849811"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32486"
                           xFract="0.749391"
                           y3="0.00337"
                           yFract="0.00039929"
                           z3="8.4944"
                           zFract="0.38228623"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11155"
                           xFract="0.25018365"
                           y3="4.22394"
                           yFract="0.50046682"
                           z3="4.20934"
                           zFract="0.18943924"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22229"
                           xFract="0.50027133"
                           y3="6.33284"
                           yFract="0.75033649"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00434"
                           xFract="-0.00051422"
                           y3="4.22148"
                           yFract="0.50017536"
                           z3="6.34722"
                           zFract="0.28565347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11371"
                           xFract="0.25043957"
                           y3="0.00738"
                           yFract="0.00087441"
                           z3="8.48041"
                           zFract="0.38165662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0026"
                           xFract="0.00030806"
                           y3="2.09654"
                           yFract="0.24840521"
                           z3="8.45417"
                           zFract="0.3804757"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.00375"
                           xFract="-0.00044431"
                           y3="2.11379"
                           yFract="0.25044905"
                           z3="4.22523"
                           zFract="0.19015437"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3224"
                           xFract="0.74909953"
                           y3="-0.00449"
                           yFract="-0.00053199"
                           z3="4.23356"
                           zFract="0.19052925"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32386"
                           xFract="0.74927251"
                           y3="4.21296"
                           yFract="0.49916588"
                           z3="8.45047"
                           zFract="0.38030918"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22035"
                           xFract="0.50004147"
                           y3="6.3434"
                           yFract="0.75158768"
                           z3="8.45193"
                           zFract="0.38037489"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11356"
                           xFract="0.2504218"
                           y3="6.33047"
                           yFract="0.75005569"
                           z3="6.34693"
                           zFract="0.28564041"/>
                     <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="0.01966"
                           xFract="0.00232938"
                           y3="2.11181"
                           yFract="0.25021445"
                           z3="6.30694"
                           zFract="0.28384068"/>
                     <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="2.11101"
                           xFract="0.25011967"
                           y3="0.02727"
                           yFract="0.00323104"
                           z3="6.25278"
                           zFract="0.28140324"/>
                     <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="0.02117"
                           xFract="0.00250829"
                           y3="-0.0289"
                           yFract="-0.00342417"
                           z3="4.23852"
                           zFract="0.19075248"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00689"
                           xFract="0.00081635"
                           y3="-0.01275"
                           yFract="-0.00151066"
                           z3="8.44048"
                           zFract="0.37985959"/>
                     <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="2.13935"
                           xFract="0.25347749"
                           y3="2.07389"
                           yFract="0.24572156"
                           z3="4.24283"
                           zFract="0.19094644"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12779"
                           xFract="0.25210782"
                           y3="2.13554"
                           yFract="0.25302607"
                           z3="8.43323"
                           zFract="0.3795333"/>
                     <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="4.1981"
                           xFract="0.49740521"
                           y3="2.12199"
                           yFract="0.25142062"
                           z3="6.32736"
                           zFract="0.28475968"/>
                     <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="6.32833"
                           xFract="0.74980213"
                           y3="0.00012"
                           yFract="0.00001422"
                           z3="6.26383"
                           zFract="0.28190054"/>
                     <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="4.19872"
                           xFract="0.49747867"
                           y3="0.02454"
                           yFract="0.00290758"
                           z3="4.2480"
                           zFract="0.19117912"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21318"
                           xFract="0.49919194"
                           y3="0.01518"
                           yFract="0.00179858"
                           z3="8.43323"
                           zFract="0.3795333"/>
                     <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="6.30086"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" 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 a46" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12269"
                           xFract="0.25150355"
                           y3="0.00048"
                           yFract="0.00005687"
                           z3="4.21622"
                           zFract="0.18974887"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32885"
                           xFract="0.74986374"
                           y3="4.22431"
                           yFract="0.50051066"
                           z3="4.21955"
                           zFract="0.18989874"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23254"
                           xFract="0.50148578"
                           y3="2.10263"
                           yFract="0.24912678"
                           z3="4.20417"
                           zFract="0.18920657"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00437"
                           xFract="-0.00051777"
                           y3="6.33088"
                           yFract="0.75010427"
                           z3="4.22721"
                           zFract="0.19024347"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2268"
                           xFract="0.50080569"
                           y3="4.21062"
                           yFract="0.49888863"
                           z3="6.34528"
                           zFract="0.28556616"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10814"
                           xFract="0.24977962"
                           y3="4.20122"
                           yFract="0.49777488"
                           z3="8.41554"
                           zFract="0.37873717"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22533"
                           xFract="0.50063152"
                           y3="2.08959"
                           yFract="0.24758175"
                           z3="8.41715"
                           zFract="0.37880963"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02599"
                           xFract="-0.00307938"
                           y3="0.00394"
                           yFract="0.00046682"
                           z3="6.34318"
                           zFract="0.28547165"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24542"
                           xFract="0.50301185"
                           y3="0.00129"
                           yFract="0.00015284"
                           z3="6.35372"
                           zFract="0.28594599"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12428"
                           xFract="0.25169194"
                           y3="2.12068"
                           yFract="0.2512654"
                           z3="6.3500"
                           zFract="0.28577858"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00113"
                           xFract="0.00013389"
                           y3="6.34828"
                           yFract="0.75216588"
                           z3="8.42423"
                           zFract="0.37912826"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30753"
                           xFract="0.74733768"
                           y3="2.09965"
                           yFract="0.2487737"
                           z3="6.35753"
                           zFract="0.28611746"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32675"
                           xFract="0.74961493"
                           y3="6.3369"
                           yFract="0.75081754"
                           z3="6.33711"
                           zFract="0.28519847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32006"
                           xFract="0.74882227"
                           y3="0.00449"
                           yFract="0.00053199"
                           z3="8.55659"
                           zFract="0.38508506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11459"
                           xFract="0.25054384"
                           y3="4.22537"
                           yFract="0.50063626"
                           z3="4.20844"
                           zFract="0.18939874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22292"
                           xFract="0.50034597"
                           y3="6.33509"
                           yFract="0.75060308"
                           z3="4.21994"
                           zFract="0.18991629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00936"
                           xFract="-0.001109"
                           y3="4.21903"
                           yFract="0.49988507"
                           z3="6.36564"
                           zFract="0.28648245"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11856"
                           xFract="0.25101422"
                           y3="0.01597"
                           yFract="0.00189218"
                           z3="8.5187"
                           zFract="0.38337984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00627"
                           xFract="0.00074289"
                           y3="2.08379"
                           yFract="0.24689455"
                           z3="8.46307"
                           zFract="0.38087624"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.00622"
                           xFract="-0.00073697"
                           y3="2.11706"
                           yFract="0.25083649"
                           z3="4.23283"
                           zFract="0.1904964"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31474"
                           xFract="0.74819194"
                           y3="-0.00757"
                           yFract="-0.00089692"
                           z3="4.21602"
                           zFract="0.18973987"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31728"
                           xFract="0.74849289"
                           y3="4.20898"
                           yFract="0.49869431"
                           z3="8.45712"
                           zFract="0.38060846"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22064"
                           xFract="0.50007583"
                           y3="6.35251"
                           yFract="0.75266706"
                           z3="8.46854"
                           zFract="0.38112241"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11598"
                           xFract="0.25070853"
                           y3="6.33486"
                           yFract="0.75057583"
                           z3="6.36438"
                           zFract="0.28642574"/>
                     <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="0.03404"
                           xFract="0.00403318"
                           y3="2.1088"
                           yFract="0.24985782"
                           z3="6.29487"
                           zFract="0.28329748"/>
                     <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="2.11095"
                           xFract="0.25011256"
                           y3="0.02783"
                           yFract="0.00329739"
                           z3="6.18938"
                           zFract="0.27854995"/>
                     <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="0.03884"
                           xFract="0.0046019"
                           y3="-0.05141"
                           yFract="-0.00609123"
                           z3="4.24536"
                           zFract="0.19106031"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01907"
                           xFract="0.00225948"
                           y3="-0.0134"
                           yFract="-0.00158768"
                           z3="8.4416"
                           zFract="0.37990999"/>
                     <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="2.16368"
                           xFract="0.25636019"
                           y3="2.0339"
                           yFract="0.24098341"
                           z3="4.24906"
                           zFract="0.19122682"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13261"
                           xFract="0.25267891"
                           y3="2.15806"
                           yFract="0.25569431"
                           z3="8.43388"
                           zFract="0.37956256"/>
                     <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="4.19014"
                           xFract="0.49646209"
                           y3="2.13059"
                           yFract="0.25243957"
                           z3="6.33013"
                           zFract="0.28488434"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74984597"
                           y3="0.00655"
                           yFract="0.00077607"
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                           zFract="0.28043429"/>
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                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49576066"
                           y3="0.05233"
                           yFract="0.00620024"
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                           zFract="0.19226238"/>
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                           xFract="0.49770853"
                           y3="0.01974"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <atom elementType="O"
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                           yFract="0.25581754"
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                           zFract="0.18720837"/>
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                           id="a60"
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                           xFract="0.7469218"
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                           yFract="0.25259834"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.26152844"
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                           zFract="0.28458776"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00601185"
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                           y3="6.3300"
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                           xFract="0.24256754"
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                           xFract="0.5000"
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                           xFract="0.5014218"
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                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
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                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
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                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
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                     <bond atomRefs2="a39 a72" order="S"/>
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                     <bond atomRefs2="a40 a72" 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>
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                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12035"
                           xFract="0.2512263"
                           y3="0.01008"
                           yFract="0.00119431"
                           z3="4.20586"
                           zFract="0.18928263"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32703"
                           xFract="0.7496481"
                           y3="4.2213"
                           yFract="0.50015403"
                           z3="4.2133"
                           zFract="0.18961746"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23138"
                           xFract="0.50134834"
                           y3="2.10315"
                           yFract="0.24918839"
                           z3="4.21301"
                           zFract="0.18960441"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.0034"
                           xFract="-0.00040284"
                           y3="6.33225"
                           yFract="0.75026659"
                           z3="4.22377"
                           zFract="0.19008866"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.22442"
                           xFract="0.5005237"
                           y3="4.19734"
                           yFract="0.49731517"
                           z3="6.34437"
                           zFract="0.2855252"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10918"
                           xFract="0.24990284"
                           y3="4.19818"
                           yFract="0.49741469"
                           z3="8.41542"
                           zFract="0.37873177"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.22352"
                           xFract="0.50041706"
                           y3="2.09333"
                           yFract="0.24802488"
                           z3="8.41037"
                           zFract="0.3785045"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0244"
                           xFract="-0.002891"
                           y3="0.01004"
                           yFract="0.00118957"
                           z3="6.34034"
                           zFract="0.28534383"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24322"
                           xFract="0.50275118"
                           y3="0.01047"
                           yFract="0.00124052"
                           z3="6.35478"
                           zFract="0.2859937"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12456"
                           xFract="0.25172512"
                           y3="2.11464"
                           yFract="0.25054976"
                           z3="6.34661"
                           zFract="0.28562601"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00156"
                           xFract="0.00018483"
                           y3="6.34191"
                           yFract="0.75141114"
                           z3="8.42038"
                           zFract="0.378955"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.2979"
                           xFract="0.74619668"
                           y3="2.10351"
                           yFract="0.24923104"
                           z3="6.35352"
                           zFract="0.28593699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32878"
                           xFract="0.74985545"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="6.3409"
                           zFract="0.28536904"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31814"
                           xFract="0.74859479"
                           y3="0.00331"
                           yFract="0.00039218"
                           z3="8.59037"
                           zFract="0.38660531"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11709"
                           xFract="0.25084005"
                           y3="4.22411"
                           yFract="0.50048697"
                           z3="4.21523"
                           zFract="0.18970432"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.22194"
                           xFract="0.50022986"
                           y3="6.33567"
                           yFract="0.7506718"
                           z3="4.21986"
                           zFract="0.18991269"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01215"
                           xFract="-0.00143957"
                           y3="4.21495"
                           yFract="0.49940166"
                           z3="6.37458"
                           zFract="0.28688479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12161"
                           xFract="0.25137559"
                           y3="0.02077"
                           yFract="0.0024609"
                           z3="8.53418"
                           zFract="0.38407651"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00874"
                           xFract="0.00103555"
                           y3="2.07853"
                           yFract="0.24627133"
                           z3="8.46285"
                           zFract="0.38086634"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.00637"
                           xFract="-0.00075474"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="4.23791"
                           zFract="0.19072502"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31121"
                           xFract="0.7477737"
                           y3="-0.00791"
                           yFract="-0.0009372"
                           z3="4.18449"
                           zFract="0.18832088"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31395"
                           xFract="0.74809834"
                           y3="4.20947"
                           yFract="0.49875237"
                           z3="8.45696"
                           zFract="0.38060126"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22073"
                           xFract="0.50008649"
                           y3="6.35341"
                           yFract="0.7527737"
                           z3="8.4793"
                           zFract="0.38160666"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11621"
                           xFract="0.25073578"
                           y3="6.33981"
                           yFract="0.75116232"
                           z3="6.37238"
                           zFract="0.28678578"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
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                     <bond atomRefs2="a28 a66" order="S"/>
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                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" 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 a49" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a72" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11869"
                           xFract="0.25102962"
                           y3="-0.0163"
                           yFract="-0.00193128"
                           z3="4.16762"
                           zFract="0.18756166"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32211"
                           xFract="0.74906517"
                           y3="4.22172"
                           yFract="0.50020379"
                           z3="4.20614"
                           zFract="0.18929523"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24489"
                           xFract="0.50294905"
                           y3="2.10178"
                           yFract="0.24902607"
                           z3="4.20698"
                           zFract="0.18933303"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00492"
                           xFract="0.00058294"
                           y3="6.33381"
                           yFract="0.75045142"
                           z3="4.23291"
                           zFract="0.1905"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21867"
                           xFract="0.49984242"
                           y3="4.22894"
                           yFract="0.50105924"
                           z3="6.32434"
                           zFract="0.28462376"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09945"
                           xFract="0.24875"
                           y3="4.20671"
                           yFract="0.49842536"
                           z3="8.43282"
                           zFract="0.37951485"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23871"
                           xFract="0.50221682"
                           y3="2.09965"
                           yFract="0.2487737"
                           z3="8.43016"
                           zFract="0.37939514"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0346"
                           xFract="-0.00409953"
                           y3="0.00738"
                           yFract="0.00087441"
                           z3="6.33661"
                           zFract="0.28517597"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.25546"
                           xFract="0.50420142"
                           y3="0.00128"
                           yFract="0.00015166"
                           z3="6.35373"
                           zFract="0.28594644"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11562"
                           xFract="0.25066588"
                           y3="2.10398"
                           yFract="0.24928673"
                           z3="6.33947"
                           zFract="0.28530468"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00562"
                           xFract="0.00066588"
                           y3="6.33107"
                           yFract="0.75012678"
                           z3="8.4311"
                           zFract="0.37943744"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30584"
                           xFract="0.74713744"
                           y3="2.08973"
                           yFract="0.24759834"
                           z3="6.35852"
                           zFract="0.28616202"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33368"
                           xFract="0.75043602"
                           y3="6.34175"
                           yFract="0.75139218"
                           z3="6.34708"
                           zFract="0.28564716"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32006"
                           xFract="0.74882227"
                           y3="0.0074"
                           yFract="0.00087678"
                           z3="8.63832"
                           zFract="0.38876328"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11958"
                           xFract="0.25113507"
                           y3="4.23977"
                           yFract="0.50234242"
                           z3="4.21309"
                           zFract="0.18960801"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.2104"
                           xFract="0.49886256"
                           y3="6.33836"
                           yFract="0.75099052"
                           z3="4.22335"
                           zFract="0.19006976"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.02043"
                           xFract="-0.00242062"
                           y3="4.21495"
                           yFract="0.49940166"
                           z3="6.38668"
                           zFract="0.28742934"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1188"
                           xFract="0.25104265"
                           y3="0.02111"
                           yFract="0.00250118"
                           z3="8.55874"
                           zFract="0.38518182"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00685"
                           xFract="-0.00081161"
                           y3="2.07812"
                           yFract="0.24622275"
                           z3="8.47284"
                           zFract="0.38131593"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.0144"
                           xFract="-0.00170616"
                           y3="2.12602"
                           yFract="0.2518981"
                           z3="4.24185"
                           zFract="0.19090234"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30254"
                           xFract="0.74674645"
                           y3="-0.0122"
                           yFract="-0.0014455"
                           z3="4.2073"
                           zFract="0.18934743"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31894"
                           xFract="0.74868957"
                           y3="4.19949"
                           yFract="0.49756991"
                           z3="8.47452"
                           zFract="0.38139154"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22182"
                           xFract="0.50021564"
                           y3="6.34893"
                           yFract="0.75224289"
                           z3="8.49019"
                           zFract="0.38209676"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11694"
                           xFract="0.25082227"
                           y3="6.36354"
                           yFract="0.75397393"
                           z3="6.38391"
                           zFract="0.28730468"/>
                     <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="0.0541"
                           xFract="0.00640995"
                           y3="2.10601"
                           yFract="0.24952725"
                           z3="6.29021"
                           zFract="0.28308776"/>
                     <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="2.11219"
                           xFract="0.25025948"
                           y3="0.00383"
                           yFract="0.00045379"
                           z3="6.17224"
                           zFract="0.27777858"/>
                     <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="0.02236"
                           xFract="0.00264929"
                           y3="-0.04234"
                           yFract="-0.00501659"
                           z3="4.2169"
                           zFract="0.18977948"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.06238"
                           xFract="0.007391"
                           y3="-0.0056"
                           yFract="-0.00066351"
                           z3="8.45574"
                           zFract="0.38054635"/>
                     <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="2.16241"
                           xFract="0.25620972"
                           y3="1.98993"
                           yFract="0.2357737"
                           z3="4.23406"
                           zFract="0.19055176"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11906"
                           xFract="0.25107346"
                           y3="2.17459"
                           yFract="0.25765284"
                           z3="8.42866"
                           zFract="0.37932763"/>
                     <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="4.17707"
                           xFract="0.49491351"
                           y3="2.12292"
                           yFract="0.25153081"
                           z3="6.34392"
                           zFract="0.28550495"/>
                     <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="6.33056"
                           xFract="0.75006635"
                           y3="0.0325"
                           yFract="0.00385071"
                           z3="6.22788"
                           zFract="0.28028263"/>
                     <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="4.2000"
                           xFract="0.49763033"
                           y3="0.09676"
                           yFract="0.01146445"
                           z3="4.27702"
                           zFract="0.19248515"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.15919"
                           xFract="0.49279502"
                           y3="0.00752"
                           yFract="0.000891"
                           z3="8.44371"
                           zFract="0.38000495"/>
                     <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="6.29915"
                           xFract="0.74634479"
                           y3="2.1562"
                           yFract="0.25547393"
                           z3="4.1348"
                           zFract="0.18608461"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32138"
                           xFract="0.74897867"
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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="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12006"
                           xFract="0.25119194"
                           y3="0.00273"
                           yFract="0.00032346"
                           z3="4.1900"
                           zFract="0.18856886"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3247"
                           xFract="0.74937204"
                           y3="4.22343"
                           yFract="0.5004064"
                           z3="4.21636"
                           zFract="0.18975518"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24142"
                           xFract="0.50253791"
                           y3="2.09824"
                           yFract="0.24860664"
                           z3="4.2090"
                           zFract="0.18942394"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.00024"
                           xFract="0.00002844"
                           y3="6.33623"
                           yFract="0.75073815"
                           z3="4.23336"
                           zFract="0.19052025"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21739"
                           xFract="0.49969076"
                           y3="4.21589"
                           yFract="0.49951303"
                           z3="6.32308"
                           zFract="0.28456706"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10237"
                           xFract="0.24909597"
                           y3="4.1968"
                           yFract="0.49725118"
                           z3="8.43304"
                           zFract="0.37952475"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23788"
                           xFract="0.50211848"
                           y3="2.0997"
                           yFract="0.24877962"
                           z3="8.42916"
                           zFract="0.37935014"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02895"
                           xFract="-0.00343009"
                           y3="0.00675"
                           yFract="0.00079976"
                           z3="6.33863"
                           zFract="0.28526688"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24999"
                           xFract="0.50355332"
                           y3="0.00332"
                           yFract="0.00039336"
                           z3="6.35699"
                           zFract="0.28609316"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11976"
                           xFract="0.2511564"
                           y3="2.1016"
                           yFract="0.24900474"
                           z3="6.33937"
                           zFract="0.28530018"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00538"
                           xFract="0.00063744"
                           y3="6.33377"
                           yFract="0.75044668"
                           z3="8.44212"
                           zFract="0.37993339"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30545"
                           xFract="0.74709123"
                           y3="2.08963"
                           yFract="0.24758649"
                           z3="6.36662"
                           zFract="0.28652655"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33703"
                           xFract="0.75083294"
                           y3="6.34321"
                           yFract="0.75156517"
                           z3="6.34888"
                           zFract="0.28572817"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32041"
                           xFract="0.74886374"
                           y3="0.00747"
                           yFract="0.00088507"
                           z3="8.63715"
                           zFract="0.38871062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11832"
                           xFract="0.25098578"
                           y3="4.24056"
                           yFract="0.50243602"
                           z3="4.20204"
                           zFract="0.18911071"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20919"
                           xFract="0.49871919"
                           y3="6.34061"
                           yFract="0.75125711"
                           z3="4.21088"
                           zFract="0.18950855"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01943"
                           xFract="-0.00230213"
                           y3="4.21416"
                           yFract="0.49930806"
                           z3="6.3836"
                           zFract="0.28729073"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11736"
                           xFract="0.25087204"
                           y3="0.02296"
                           yFract="0.00272038"
                           z3="8.55752"
                           zFract="0.38512691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00656"
                           xFract="-0.00077725"
                           y3="2.0764"
                           yFract="0.24601896"
                           z3="8.47605"
                           zFract="0.3814604"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.01162"
                           xFract="-0.00137678"
                           y3="2.12483"
                           yFract="0.25175711"
                           z3="4.23602"
                           zFract="0.19063996"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30597"
                           xFract="0.74715284"
                           y3="-0.01425"
                           yFract="-0.00168839"
                           z3="4.21135"
                           zFract="0.1895297"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32062"
                           xFract="0.74888863"
                           y3="4.20022"
                           yFract="0.4976564"
                           z3="8.48369"
                           zFract="0.38180423"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22632"
                           xFract="0.50074882"
                           y3="6.34929"
                           yFract="0.75228555"
                           z3="8.49286"
                           zFract="0.38221692"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11437"
                           xFract="0.25051777"
                           y3="6.36666"
                           yFract="0.7543436"
                           z3="6.38666"
                           zFract="0.28742844"/>
                     <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="0.05011"
                           xFract="0.0059372"
                           y3="2.10896"
                           yFract="0.24987678"
                           z3="6.29508"
                           zFract="0.28330693"/>
                     <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="2.11155"
                           xFract="0.25018365"
                           y3="0.00404"
                           yFract="0.00047867"
                           z3="6.16706"
                           zFract="0.27754545"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a46"
                           x3="0.00978"
                           xFract="0.00115877"
                           y3="-0.04065"
                           yFract="-0.00481635"
                           z3="4.22271"
                           zFract="0.19004095"/>
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                           id="a47"
                           x3="0.06241"
                           xFract="0.00739455"
                           y3="-0.01398"
                           yFract="-0.0016564"
                           z3="8.45838"
                           zFract="0.38066517"/>
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                           id="a48"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25625118"
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                           yFract="0.23493602"
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                           zFract="0.19041404"/>
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                     <bond atomRefs2="a36 a54" order="S"/>
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                     <bond atomRefs2="a36 a59" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a38 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.12057"
                           xFract="0.25125237"
                           y3="0.00931"
                           yFract="0.00110308"
                           z3="4.19668"
                           zFract="0.18886949"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3254"
                           xFract="0.74945498"
                           y3="4.22444"
                           yFract="0.50052607"
                           z3="4.22093"
                           zFract="0.18996085"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2415"
                           xFract="0.50254739"
                           y3="2.09609"
                           yFract="0.2483519"
                           z3="4.20921"
                           zFract="0.18943339"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00111"
                           xFract="-0.00013152"
                           y3="6.3378"
                           yFract="0.75092417"
                           z3="4.23497"
                           zFract="0.19059271"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.21584"
                           xFract="0.49950711"
                           y3="4.21337"
                           yFract="0.49921445"
                           z3="6.31942"
                           zFract="0.28440234"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10255"
                           xFract="0.2491173"
                           y3="4.1926"
                           yFract="0.49675355"
                           z3="8.43574"
                           zFract="0.37964626"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23967"
                           xFract="0.50233057"
                           y3="2.10066"
                           yFract="0.24889336"
                           z3="8.43154"
                           zFract="0.37945725"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02734"
                           xFract="-0.00323934"
                           y3="0.0060"
                           yFract="0.0007109"
                           z3="6.33919"
                           zFract="0.28529208"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24878"
                           xFract="0.50340995"
                           y3="0.00309"
                           yFract="0.00036611"
                           z3="6.35863"
                           zFract="0.28616697"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.12071"
                           xFract="0.25126896"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="6.33826"
                           zFract="0.28525023"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00585"
                           xFract="0.00069313"
                           y3="6.33366"
                           yFract="0.75043365"
                           z3="8.44978"
                           zFract="0.38027813"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.3064"
                           xFract="0.74720379"
                           y3="2.08754"
                           yFract="0.24733886"
                           z3="6.37182"
                           zFract="0.28676058"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3396"
                           xFract="0.75113744"
                           y3="6.34567"
                           yFract="0.75185664"
                           z3="6.35079"
                           zFract="0.28581413"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32089"
                           xFract="0.74892062"
                           y3="0.00812"
                           yFract="0.00096209"
                           z3="8.6436"
                           zFract="0.3890009"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1180"
                           xFract="0.25094787"
                           y3="4.24331"
                           yFract="0.50276185"
                           z3="4.19563"
                           zFract="0.18882223"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20681"
                           xFract="0.4984372"
                           y3="6.34225"
                           yFract="0.75145142"
                           z3="4.20452"
                           zFract="0.18922232"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.0201"
                           xFract="-0.00238152"
                           y3="4.21372"
                           yFract="0.49925592"
                           z3="6.38369"
                           zFract="0.28729478"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11615"
                           xFract="0.25072867"
                           y3="0.02402"
                           yFract="0.00284597"
                           z3="8.56048"
                           zFract="0.38526013"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00871"
                           xFract="-0.00103199"
                           y3="2.07539"
                           yFract="0.24589929"
                           z3="8.4793"
                           zFract="0.38160666"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.01128"
                           xFract="-0.00133649"
                           y3="2.12533"
                           yFract="0.25181635"
                           z3="4.23339"
                           zFract="0.1905216"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.30658"
                           xFract="0.74722512"
                           y3="-0.01602"
                           yFract="-0.0018981"
                           z3="4.21696"
                           zFract="0.18978218"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32229"
                           xFract="0.74908649"
                           y3="4.19915"
                           yFract="0.49752962"
                           z3="8.49135"
                           zFract="0.38214896"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22895"
                           xFract="0.50106043"
                           y3="6.34882"
                           yFract="0.75222986"
                           z3="8.49594"
                           zFract="0.38235554"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11306"
                           xFract="0.25036256"
                           y3="6.37189"
                           yFract="0.75496327"
                           z3="6.38989"
                           zFract="0.28757381"/>
                     <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="0.05051"
                           xFract="0.0059846"
                           y3="2.11091"
                           yFract="0.25010782"
                           z3="6.2967"
                           zFract="0.28337984"/>
                     <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="2.1115"
                           xFract="0.25017773"
                           y3="0.00354"
                           yFract="0.00041943"
                           z3="6.16443"
                           zFract="0.27742709"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00004621"
                           y3="-0.03758"
                           yFract="-0.00445261"
                           z3="4.22257"
                           zFract="0.19003465"/>
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                     <bond atomRefs2="a20 a70" order="S"/>
                     <bond atomRefs2="a20 a40" order="S"/>
                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a21 a54" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a60" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11017"
                           xFract="0.25002014"
                           y3="-0.00656"
                           yFract="-0.00077725"
                           z3="4.18339"
                           zFract="0.18827138"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32898"
                           xFract="0.74987915"
                           y3="4.21804"
                           yFract="0.49976777"
                           z3="4.24407"
                           zFract="0.19100225"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24798"
                           xFract="0.50331517"
                           y3="2.0981"
                           yFract="0.24859005"
                           z3="4.21256"
                           zFract="0.18958416"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00001"
                           xFract="-0.00000118"
                           y3="6.34567"
                           yFract="0.75185664"
                           z3="4.2312"
                           zFract="0.19042304"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19867"
                           xFract="0.49747275"
                           y3="4.19728"
                           yFract="0.49730806"
                           z3="6.30978"
                           zFract="0.2839685"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10751"
                           xFract="0.24970498"
                           y3="4.18728"
                           yFract="0.49612322"
                           z3="8.43591"
                           zFract="0.37965392"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23925"
                           xFract="0.50228081"
                           y3="2.10186"
                           yFract="0.24903555"
                           z3="8.42922"
                           zFract="0.37935284"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02437"
                           xFract="-0.00288744"
                           y3="0.00788"
                           yFract="0.00093365"
                           z3="6.34953"
                           zFract="0.28575743"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2477"
                           xFract="0.50328199"
                           y3="0.00502"
                           yFract="0.00059479"
                           z3="6.36555"
                           zFract="0.2864784"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11939"
                           xFract="0.25111256"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="6.33626"
                           zFract="0.28516022"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.00976"
                           xFract="0.0011564"
                           y3="6.33297"
                           yFract="0.7503519"
                           z3="8.47743"
                           zFract="0.3815225"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.30212"
                           xFract="0.74669668"
                           y3="2.08839"
                           yFract="0.24743957"
                           z3="6.39561"
                           zFract="0.28783123"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33998"
                           xFract="0.75118246"
                           y3="6.34441"
                           yFract="0.75170735"
                           z3="6.36303"
                           zFract="0.28636499"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.32017"
                           xFract="0.74883531"
                           y3="0.00737"
                           yFract="0.00087322"
                           z3="8.65724"
                           zFract="0.38961476"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12158"
                           xFract="0.25137204"
                           y3="4.24968"
                           yFract="0.50351659"
                           z3="4.17634"
                           zFract="0.1879541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19902"
                           xFract="0.49751422"
                           y3="6.34821"
                           yFract="0.75215758"
                           z3="4.17875"
                           zFract="0.18806256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.01215"
                           xFract="-0.00143957"
                           y3="4.21181"
                           yFract="0.49902962"
                           z3="6.38559"
                           zFract="0.28738029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1186"
                           xFract="0.25101896"
                           y3="0.02617"
                           yFract="0.00310071"
                           z3="8.57323"
                           zFract="0.38583393"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00821"
                           xFract="-0.00097275"
                           y3="2.0665"
                           yFract="0.24484597"
                           z3="8.48639"
                           zFract="0.38192574"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.01318"
                           xFract="-0.00156161"
                           y3="2.12471"
                           yFract="0.25174289"
                           z3="4.22832"
                           zFract="0.19029343"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31454"
                           xFract="0.74816825"
                           y3="-0.01669"
                           yFract="-0.00197749"
                           z3="4.22334"
                           zFract="0.19006931"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32523"
                           xFract="0.74943483"
                           y3="4.19715"
                           yFract="0.49729265"
                           z3="8.51773"
                           zFract="0.38333618"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23577"
                           xFract="0.50186848"
                           y3="6.34899"
                           yFract="0.75225"
                           z3="8.50211"
                           zFract="0.38263321"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11622"
                           xFract="0.25073697"
                           y3="6.36105"
                           yFract="0.75367891"
                           z3="6.40233"
                           zFract="0.28813366"/>
                     <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="0.04681"
                           xFract="0.00554621"
                           y3="2.11543"
                           yFract="0.25064336"
                           z3="6.3128"
                           zFract="0.28410441"/>
                     <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="2.11137"
                           xFract="0.25016232"
                           y3="0.00692"
                           yFract="0.00081991"
                           z3="6.17054"
                           zFract="0.27770207"/>
                     <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="-0.02589"
                           xFract="-0.00306754"
                           y3="-0.03306"
                           yFract="-0.00391706"
                           z3="4.24254"
                           zFract="0.19093339"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.07519"
                           xFract="0.00890877"
                           y3="-0.02791"
                           yFract="-0.00330687"
                           z3="8.47081"
                           zFract="0.38122457"/>
                     <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="2.16235"
                           xFract="0.25620261"
                           y3="1.96753"
                           yFract="0.23311967"
                           z3="4.23212"
                           zFract="0.19046445"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12139"
                           xFract="0.25134953"
                           y3="2.19788"
                           yFract="0.26041232"
                           z3="8.4157"
                           zFract="0.37874437"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49451422"
                           y3="2.13289"
                           yFract="0.25271209"
                           z3="6.33094"
                           zFract="0.28492079"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75015166"
                           y3="0.04916"
                           yFract="0.00582464"
                           z3="6.29403"
                           zFract="0.28325968"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50163744"
                           y3="0.10624"
                           yFract="0.01258768"
                           z3="4.26958"
                           zFract="0.19215032"/>
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                           xFract="0.49142773"
                           y3="0.00534"
                           yFract="0.0006327"
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                           zFract="0.38015482"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.29905"
                           xFract="0.74633294"
                           y3="2.16974"
                           yFract="0.2570782"
                           z3="4.14095"
                           zFract="0.18636139"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31309"
                           xFract="0.74799645"
                           y3="2.17967"
                           yFract="0.25825474"
                           z3="8.66337"
                           zFract="0.38989064"/>
                     <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="-0.02125"
                           xFract="-0.00251777"
                           y3="6.32423"
                           yFract="0.74931635"
                           z3="6.36899"
                           zFract="0.28663321"/>
                     <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="2.28773"
                           xFract="0.27105806"
                           y3="4.23416"
                           yFract="0.50167773"
                           z3="6.19647"
                           zFract="0.27886904"/>
                     <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="-0.02446"
                           xFract="-0.0028981"
                           y3="4.27647"
                           yFract="0.50669076"
                           z3="4.29359"
                           zFract="0.19323087"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.13943"
                           xFract="0.01652014"
                           y3="4.21974"
                           yFract="0.49996919"
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                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a54" 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.15">
                  <crystal>
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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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                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           y3="-0.0029"
                           yFract="-0.0003436"
                           z3="4.18422"
                           zFract="0.18830873"/>
                     <atom elementType="Ni"
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                           x3="6.33258"
                           xFract="0.75030569"
                           y3="4.2172"
                           yFract="0.49966825"
                           z3="4.25043"
                           zFract="0.19128848"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24904"
                           xFract="0.50344076"
                           y3="2.09613"
                           yFract="0.24835664"
                           z3="4.2139"
                           zFract="0.18964446"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00194"
                           xFract="-0.00022986"
                           y3="6.34377"
                           yFract="0.75163152"
                           z3="4.23356"
                           zFract="0.19052925"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20104"
                           xFract="0.49775355"
                           y3="4.19996"
                           yFract="0.49762559"
                           z3="6.3059"
                           zFract="0.28379388"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10425"
                           xFract="0.24931872"
                           y3="4.1892"
                           yFract="0.49635071"
                           z3="8.44431"
                           zFract="0.38003195"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23853"
                           xFract="0.5021955"
                           y3="2.10159"
                           yFract="0.24900355"
                           z3="8.42744"
                           zFract="0.37927273"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02325"
                           xFract="-0.00275474"
                           y3="0.00796"
                           yFract="0.00094313"
                           z3="6.35818"
                           zFract="0.28614671"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24602"
                           xFract="0.50308294"
                           y3="0.00462"
                           yFract="0.00054739"
                           z3="6.36519"
                           zFract="0.2864622"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11634"
                           xFract="0.25075118"
                           y3="2.11639"
                           yFract="0.25075711"
                           z3="6.33378"
                           zFract="0.2850486"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01315"
                           xFract="0.00155806"
                           y3="6.33179"
                           yFract="0.75021209"
                           z3="8.48311"
                           zFract="0.38177813"/>
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                           x3="6.29983"
                           xFract="0.74642536"
                           y3="2.08887"
                           yFract="0.24749645"
                           z3="6.40756"
                           zFract="0.28836904"/>
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                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a23"
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                           xFract="0.75091706"
                           y3="6.34009"
                           yFract="0.7511955"
                           z3="6.3688"
                           zFract="0.28662466"/>
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                           id="a24"
                           x3="6.31891"
                           xFract="0.74868602"
                           y3="0.00732"
                           yFract="0.0008673"
                           z3="8.66005"
                           zFract="0.38974122"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12498"
                           xFract="0.25177488"
                           y3="4.24982"
                           yFract="0.50353318"
                           z3="4.17055"
                           zFract="0.18769352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19836"
                           xFract="0.49743602"
                           y3="6.35078"
                           yFract="0.75246209"
                           z3="4.17598"
                           zFract="0.18793789"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="-0.00604"
                           xFract="-0.00071564"
                           y3="4.21372"
                           yFract="0.49925592"
                           z3="6.38983"
                           zFract="0.28757111"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12123"
                           xFract="0.25133057"
                           y3="0.02641"
                           yFract="0.00312915"
                           z3="8.57693"
                           zFract="0.38600045"/>
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                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00706"
                           xFract="-0.00083649"
                           y3="2.06286"
                           yFract="0.24441469"
                           z3="8.48934"
                           zFract="0.38205851"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="-0.00160427"
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                           yFract="0.2518045"
                           z3="4.23301"
                           zFract="0.1905045"/>
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                     <bond atomRefs2="a26 a66" order="S"/>
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                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
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                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
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                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11042"
                           xFract="0.25004976"
                           y3="0.0017"
                           yFract="0.00020142"
                           z3="4.18526"
                           zFract="0.18835554"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33711"
                           xFract="0.75084242"
                           y3="4.21615"
                           yFract="0.49954384"
                           z3="4.25845"
                           zFract="0.19164941"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25038"
                           xFract="0.50359953"
                           y3="2.09365"
                           yFract="0.2480628"
                           z3="4.21559"
                           zFract="0.18972052"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00438"
                           xFract="-0.00051896"
                           y3="6.34137"
                           yFract="0.75134716"
                           z3="4.23652"
                           zFract="0.19066247"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.20402"
                           xFract="0.49810664"
                           y3="4.20333"
                           yFract="0.49802488"
                           z3="6.30101"
                           zFract="0.28357381"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10013"
                           xFract="0.24883057"
                           y3="4.19161"
                           yFract="0.49663626"
                           z3="8.4549"
                           zFract="0.38050855"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23764"
                           xFract="0.50209005"
                           y3="2.10124"
                           yFract="0.24896209"
                           z3="8.42519"
                           zFract="0.37917147"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02183"
                           xFract="-0.00258649"
                           y3="0.00805"
                           yFract="0.00095379"
                           z3="6.36908"
                           zFract="0.28663726"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2439"
                           xFract="0.50283175"
                           y3="0.00411"
                           yFract="0.00048697"
                           z3="6.36473"
                           zFract="0.28644149"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.1125"
                           xFract="0.25029621"
                           y3="2.12418"
                           yFract="0.25168009"
                           z3="6.33065"
                           zFract="0.28490774"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.01741"
                           xFract="0.0020628"
                           y3="6.33029"
                           yFract="0.75003436"
                           z3="8.49027"
                           zFract="0.38210036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.29693"
                           xFract="0.74608175"
                           y3="2.08948"
                           yFract="0.24756872"
                           z3="6.42261"
                           zFract="0.28904635"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33493"
                           xFract="0.75058412"
                           y3="6.33465"
                           yFract="0.75055095"
                           z3="6.37606"
                           zFract="0.2869514"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31732"
                           xFract="0.74849763"
                           y3="0.00725"
                           yFract="0.000859"
                           z3="8.66359"
                           zFract="0.38990054"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12928"
                           xFract="0.25228436"
                           y3="4.2500"
                           yFract="0.5035545"
                           z3="4.16326"
                           zFract="0.18736544"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19753"
                           xFract="0.49733768"
                           y3="6.35402"
                           yFract="0.75284597"
                           z3="4.17248"
                           zFract="0.18778038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00167"
                           xFract="0.00019787"
                           y3="4.21613"
                           yFract="0.49954147"
                           z3="6.39517"
                           zFract="0.28781143"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12454"
                           xFract="0.25172275"
                           y3="0.02672"
                           yFract="0.00316588"
                           z3="8.58159"
                           zFract="0.38621017"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.0056"
                           xFract="-0.00066351"
                           y3="2.05828"
                           yFract="0.24387204"
                           z3="8.49306"
                           zFract="0.38222592"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.0140"
                           xFract="-0.00165877"
                           y3="2.12588"
                           yFract="0.25188152"
                           z3="4.23893"
                           zFract="0.19077093"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31693"
                           xFract="0.74845142"
                           y3="-0.0151"
                           yFract="-0.0017891"
                           z3="4.24428"
                           zFract="0.1910117"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32709"
                           xFract="0.74965521"
                           y3="4.18827"
                           yFract="0.49624052"
                           z3="8.53782"
                           zFract="0.38424032"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23866"
                           xFract="0.5022109"
                           y3="6.35036"
                           yFract="0.75241232"
                           z3="8.50012"
                           zFract="0.38254365"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12337"
                           xFract="0.25158412"
                           y3="6.34612"
                           yFract="0.75190995"
                           z3="6.40927"
                           zFract="0.28844599"/>
                     <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="0.0360"
                           xFract="0.0042654"
                           y3="2.11983"
                           yFract="0.25116469"
                           z3="6.32655"
                           zFract="0.28472322"/>
                     <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="2.1089"
                           xFract="0.24986967"
                           y3="-0.00032"
                           yFract="-0.00003791"
                           z3="6.1737"
                           zFract="0.27784428"/>
                     <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="-0.04148"
                           xFract="-0.00491469"
                           y3="-0.03001"
                           yFract="-0.00355569"
                           z3="4.2615"
                           zFract="0.19178668"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0792"
                           xFract="0.00938389"
                           y3="-0.03157"
                           yFract="-0.00374052"
                           z3="8.48438"
                           zFract="0.38183528"/>
                     <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="2.16025"
                           xFract="0.25595379"
                           y3="1.9508"
                           yFract="0.23113744"
                           z3="4.23164"
                           zFract="0.19044284"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11716"
                           xFract="0.25084834"
                           y3="2.22191"
                           yFract="0.26325948"
                           z3="8.41104"
                           zFract="0.37853465"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.17531"
                           xFract="0.49470498"
                           y3="2.11333"
                           yFract="0.25039455"
                           z3="6.31897"
                           zFract="0.28438209"/>
                     <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="6.33085"
                           xFract="0.75010071"
                           y3="0.06222"
                           yFract="0.00737204"
                           z3="6.33803"
                           zFract="0.28523987"/>
                     <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="4.25062"
                           xFract="0.50362796"
                           y3="0.11143"
                           yFract="0.01320261"
                           z3="4.2784"
                           zFract="0.19254725"/>
                     <atom elementType="O"
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                           xFract="0.49104858"
                           y3="0.00295"
                           yFract="0.00034953"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11136"
                           xFract="0.25016114"
                           y3="0.0059"
                           yFract="0.00069905"
                           z3="4.19434"
                           zFract="0.18876418"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3402"
                           xFract="0.75120853"
                           y3="4.21625"
                           yFract="0.49955569"
                           z3="4.26001"
                           zFract="0.19171962"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25064"
                           xFract="0.50363033"
                           y3="2.09523"
                           yFract="0.24825"
                           z3="4.21692"
                           zFract="0.18978038"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.0060"
                           xFract="-0.0007109"
                           y3="6.33842"
                           yFract="0.75099763"
                           z3="4.24256"
                           zFract="0.19093429"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19553"
                           xFract="0.49710071"
                           y3="4.20698"
                           yFract="0.49845735"
                           z3="6.2951"
                           zFract="0.28330783"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10719"
                           xFract="0.24966706"
                           y3="4.19016"
                           yFract="0.49646445"
                           z3="8.48192"
                           zFract="0.38172457"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23517"
                           xFract="0.50179739"
                           y3="2.10061"
                           yFract="0.24888744"
                           z3="8.42302"
                           zFract="0.37907381"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02174"
                           xFract="-0.00257583"
                           y3="0.00596"
                           yFract="0.00070616"
                           z3="6.37958"
                           zFract="0.28710981"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24104"
                           xFract="0.50249289"
                           y3="0.00325"
                           yFract="0.00038507"
                           z3="6.36487"
                           zFract="0.28644779"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11201"
                           xFract="0.25023815"
                           y3="2.13179"
                           yFract="0.25258175"
                           z3="6.32963"
                           zFract="0.28486184"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02089"
                           xFract="0.00247512"
                           y3="6.32908"
                           yFract="0.749891"
                           z3="8.49033"
                           zFract="0.38210306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.29339"
                           xFract="0.74566232"
                           y3="2.08953"
                           yFract="0.24757464"
                           z3="6.43361"
                           zFract="0.2895414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33303"
                           xFract="0.750359"
                           y3="6.32862"
                           yFract="0.74983649"
                           z3="6.38243"
                           zFract="0.28723807"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31501"
                           xFract="0.74822393"
                           y3="0.00812"
                           yFract="0.00096209"
                           z3="8.66353"
                           zFract="0.38989784"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1306"
                           xFract="0.25244076"
                           y3="4.24911"
                           yFract="0.50344905"
                           z3="4.15258"
                           zFract="0.18688479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19904"
                           xFract="0.49751659"
                           y3="6.35402"
                           yFract="0.75284597"
                           z3="4.1759"
                           zFract="0.18793429"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00814"
                           xFract="0.00096445"
                           y3="4.22046"
                           yFract="0.5000545"
                           z3="6.39853"
                           zFract="0.28796265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12799"
                           xFract="0.25213152"
                           y3="0.02759"
                           yFract="0.00326896"
                           z3="8.58279"
                           zFract="0.38626418"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00426"
                           xFract="-0.00050474"
                           y3="2.05548"
                           yFract="0.24354028"
                           z3="8.49899"
                           zFract="0.3824928"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.01606"
                           xFract="-0.00190284"
                           y3="2.12818"
                           yFract="0.25215403"
                           z3="4.24617"
                           zFract="0.19109676"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31722"
                           xFract="0.74848578"
                           y3="-0.01252"
                           yFract="-0.00148341"
                           z3="4.25938"
                           zFract="0.19169127"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32665"
                           xFract="0.74960308"
                           y3="4.18469"
                           yFract="0.49581635"
                           z3="8.54566"
                           zFract="0.38459316"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23963"
                           xFract="0.50232583"
                           y3="6.35029"
                           yFract="0.75240403"
                           z3="8.49826"
                           zFract="0.38245995"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12627"
                           xFract="0.25192773"
                           y3="6.33804"
                           yFract="0.75095261"
                           z3="6.40756"
                           zFract="0.28836904"/>
                     <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="0.02981"
                           xFract="0.00353199"
                           y3="2.12412"
                           yFract="0.25167299"
                           z3="6.3307"
                           zFract="0.28490999"/>
                     <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="2.10611"
                           xFract="0.2495391"
                           y3="-0.0048"
                           yFract="-0.00056872"
                           z3="6.17542"
                           zFract="0.27792169"/>
                     <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="-0.04326"
                           xFract="-0.00512559"
                           y3="-0.03116"
                           yFract="-0.00369194"
                           z3="4.26645"
                           zFract="0.19200945"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.08036"
                           xFract="0.00952133"
                           y3="-0.03313"
                           yFract="-0.00392536"
                           z3="8.49127"
                           zFract="0.38214536"/>
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                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a49"
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                           xFract="0.25559834"
                           y3="1.94325"
                           yFract="0.23024289"
                           z3="4.23021"
                           zFract="0.19037849"/>
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                           xFract="0.25052962"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
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                     <bond atomRefs2="a38 a60" 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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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.11153"
                           xFract="0.25018128"
                           y3="0.00661"
                           yFract="0.00078318"
                           z3="4.19589"
                           zFract="0.18883393"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34073"
                           xFract="0.75127133"
                           y3="4.21627"
                           yFract="0.49955806"
                           z3="4.26027"
                           zFract="0.19173132"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25068"
                           xFract="0.50363507"
                           y3="2.0955"
                           yFract="0.24828199"
                           z3="4.21715"
                           zFract="0.18979073"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00628"
                           xFract="-0.00074408"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="4.2436"
                           zFract="0.1909811"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19407"
                           xFract="0.49692773"
                           y3="4.2076"
                           yFract="0.49853081"
                           z3="6.29409"
                           zFract="0.28326238"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1084"
                           xFract="0.24981043"
                           y3="4.18991"
                           yFract="0.49643483"
                           z3="8.48655"
                           zFract="0.38193294"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23475"
                           xFract="0.50174763"
                           y3="2.1005"
                           yFract="0.24887441"
                           z3="8.42265"
                           zFract="0.37905716"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02172"
                           xFract="-0.00257346"
                           y3="0.0056"
                           yFract="0.00066351"
                           z3="6.38138"
                           zFract="0.28719082"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.24055"
                           xFract="0.50243483"
                           y3="0.00311"
                           yFract="0.00036848"
                           z3="6.3649"
                           zFract="0.28644914"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11193"
                           xFract="0.25022867"
                           y3="2.1331"
                           yFract="0.25273697"
                           z3="6.32945"
                           zFract="0.28485374"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02148"
                           xFract="0.00254502"
                           y3="6.32887"
                           yFract="0.74986611"
                           z3="8.49034"
                           zFract="0.38210351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.29278"
                           xFract="0.74559005"
                           y3="2.08953"
                           yFract="0.24757464"
                           z3="6.4355"
                           zFract="0.28962646"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33271"
                           xFract="0.75032109"
                           y3="6.32759"
                           yFract="0.74971445"
                           z3="6.38352"
                           zFract="0.28728713"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31461"
                           xFract="0.74817654"
                           y3="0.00827"
                           yFract="0.00097986"
                           z3="8.66352"
                           zFract="0.38989739"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.13082"
                           xFract="0.25246682"
                           y3="4.24895"
                           yFract="0.50343009"
                           z3="4.15075"
                           zFract="0.18680243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19929"
                           xFract="0.49754621"
                           y3="6.35402"
                           yFract="0.75284597"
                           z3="4.17648"
                           zFract="0.1879604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00925"
                           xFract="0.00109597"
                           y3="4.2212"
                           yFract="0.50014218"
                           z3="6.3991"
                           zFract="0.2879883"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12858"
                           xFract="0.25220142"
                           y3="0.02774"
                           yFract="0.00328673"
                           z3="8.5830"
                           zFract="0.38627363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00403"
                           xFract="-0.00047749"
                           y3="2.0550"
                           yFract="0.24348341"
                           z3="8.5000"
                           zFract="0.38253825"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.01641"
                           xFract="-0.00194431"
                           y3="2.12858"
                           yFract="0.25220142"
                           z3="4.24741"
                           zFract="0.19115257"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31727"
                           xFract="0.74849171"
                           y3="-0.01208"
                           yFract="-0.00143128"
                           z3="4.26197"
                           zFract="0.19180783"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32657"
                           xFract="0.7495936"
                           y3="4.18408"
                           yFract="0.49574408"
                           z3="8.54701"
                           zFract="0.38465392"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23979"
                           xFract="0.50234479"
                           y3="6.35027"
                           yFract="0.75240166"
                           z3="8.49794"
                           zFract="0.38244554"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12677"
                           xFract="0.25198697"
                           y3="6.33665"
                           yFract="0.75078791"
                           z3="6.40727"
                           zFract="0.28835599"/>
                     <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="0.02875"
                           xFract="0.0034064"
                           y3="2.12485"
                           yFract="0.25175948"
                           z3="6.33141"
                           zFract="0.28494194"/>
                     <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="2.10563"
                           xFract="0.24948223"
                           y3="-0.00557"
                           yFract="-0.00065995"
                           z3="6.17572"
                           zFract="0.27793519"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00516232"
                           y3="-0.03136"
                           yFract="-0.00371564"
                           z3="4.2673"
                           zFract="0.1920477"/>
                     <atom elementType="O"
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                           x3="0.08056"
                           xFract="0.00954502"
                           y3="-0.0334"
                           yFract="-0.00395735"
                           z3="8.49245"
                           zFract="0.38219847"/>
                     <atom elementType="O"
                           id="a48"
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                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11172"
                           xFract="0.25020379"
                           y3="0.0075"
                           yFract="0.00088863"
                           z3="4.1978"
                           zFract="0.18891989"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34138"
                           xFract="0.75134834"
                           y3="4.21629"
                           yFract="0.49956043"
                           z3="4.2606"
                           zFract="0.19174617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25074"
                           xFract="0.50364218"
                           y3="2.09584"
                           yFract="0.24832227"
                           z3="4.21743"
                           zFract="0.18980333"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00663"
                           xFract="-0.00078555"
                           y3="6.33729"
                           yFract="0.75086374"
                           z3="4.24487"
                           zFract="0.19103825"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19228"
                           xFract="0.49671564"
                           y3="4.20837"
                           yFract="0.49862204"
                           z3="6.29284"
                           zFract="0.28320612"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10988"
                           xFract="0.24998578"
                           y3="4.18961"
                           yFract="0.49639929"
                           z3="8.49224"
                           zFract="0.38218902"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23423"
                           xFract="0.50168602"
                           y3="2.10037"
                           yFract="0.248859"
                           z3="8.42219"
                           zFract="0.37903645"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.0217"
                           xFract="-0.00257109"
                           y3="0.00516"
                           yFract="0.00061137"
                           z3="6.38359"
                           zFract="0.28729028"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23995"
                           xFract="0.50236374"
                           y3="0.00293"
                           yFract="0.00034716"
                           z3="6.36493"
                           zFract="0.2864505"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11182"
                           xFract="0.25021564"
                           y3="2.1347"
                           yFract="0.25292654"
                           z3="6.32924"
                           zFract="0.28484428"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02221"
                           xFract="0.00263152"
                           y3="6.32861"
                           yFract="0.74983531"
                           z3="8.49036"
                           zFract="0.38210441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.29204"
                           xFract="0.74550237"
                           y3="2.08954"
                           yFract="0.24757583"
                           z3="6.43781"
                           zFract="0.28973042"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33231"
                           xFract="0.7502737"
                           y3="6.32632"
                           yFract="0.74956398"
                           z3="6.38486"
                           zFract="0.28734743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.31412"
                           xFract="0.74811848"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="8.66351"
                           zFract="0.38989694"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1311"
                           xFract="0.2525"
                           y3="4.24877"
                           yFract="0.50340877"
                           z3="4.1485"
                           zFract="0.18670117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.19961"
                           xFract="0.49758412"
                           y3="6.35402"
                           yFract="0.75284597"
                           z3="4.1772"
                           zFract="0.1879928"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01061"
                           xFract="0.00125711"
                           y3="4.22211"
                           yFract="0.50025"
                           z3="6.39981"
                           zFract="0.28802025"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12931"
                           xFract="0.25228791"
                           y3="0.02792"
                           yFract="0.00330806"
                           z3="8.58325"
                           zFract="0.38628488"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00374"
                           xFract="-0.00044313"
                           y3="2.05441"
                           yFract="0.24341351"
                           z3="8.50125"
                           zFract="0.38259451"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.01684"
                           xFract="-0.00199526"
                           y3="2.12906"
                           yFract="0.25225829"
                           z3="4.24893"
                           zFract="0.19122097"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31733"
                           xFract="0.74849882"
                           y3="-0.01154"
                           yFract="-0.0013673"
                           z3="4.26515"
                           zFract="0.19195095"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32648"
                           xFract="0.74958294"
                           y3="4.18333"
                           yFract="0.49565521"
                           z3="8.54866"
                           zFract="0.38472817"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2400"
                           xFract="0.50236967"
                           y3="6.35026"
                           yFract="0.75240047"
                           z3="8.49754"
                           zFract="0.38242754"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12738"
                           xFract="0.25205924"
                           y3="6.33495"
                           yFract="0.75058649"
                           z3="6.40691"
                           zFract="0.28833978"/>
                     <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="0.02745"
                           xFract="0.00325237"
                           y3="2.12575"
                           yFract="0.25186611"
                           z3="6.33228"
                           zFract="0.2849811"/>
                     <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="2.10505"
                           xFract="0.24941351"
                           y3="-0.00651"
                           yFract="-0.00077133"
                           z3="6.17608"
                           zFract="0.2779514"/>
                     <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="-0.04395"
                           xFract="-0.00520735"
                           y3="-0.0316"
                           yFract="-0.00374408"
                           z3="4.26835"
                           zFract="0.19209496"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0808"
                           xFract="0.00957346"
                           y3="-0.03373"
                           yFract="-0.00399645"
                           z3="8.4939"
                           zFract="0.38226373"/>
                     <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="2.15611"
                           xFract="0.25546327"
                           y3="1.94036"
                           yFract="0.22990047"
                           z3="4.22966"
                           zFract="0.19035374"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="2.24738"
                           yFract="0.26627725"
                           z3="8.40643"
                           zFract="0.37832718"/>
                     <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="4.17353"
                           xFract="0.49449408"
                           y3="2.09569"
                           yFract="0.2483045"
                           z3="6.31391"
                           zFract="0.28415437"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75026422"
                           y3="0.0699"
                           yFract="0.00828199"
                           z3="6.3552"
                           zFract="0.2860126"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50433057"
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                           yFract="0.01351066"
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                           zFract="0.19281503"/>
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                           xFract="0.49116469"
                           y3="0.00069"
                           yFract="0.00008175"
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                           zFract="0.38036724"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74620024"
                           y3="2.18257"
                           yFract="0.25859834"
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                           zFract="0.18624707"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.31028"
                           xFract="0.74766351"
                           y3="2.21738"
                           yFract="0.26272275"
                           z3="8.75668"
                           zFract="0.39409001"/>
                     <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"/>
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                           x3="-0.04801"
                           xFract="-0.00568839"
                           y3="6.31877"
                           yFract="0.74866943"
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                           zFract="0.2874847"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.2633"
                           xFract="0.26816351"
                           y3="4.24508"
                           yFract="0.50297156"
                           z3="6.08597"
                           zFract="0.27389604"/>
                     <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="0.00442"
                           xFract="0.0005237"
                           y3="4.27847"
                           yFract="0.50692773"
                           z3="4.30482"
                           zFract="0.19373627"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.19087"
                           xFract="0.02261493"
                           y3="4.21623"
                           yFract="0.49955332"
                           z3="8.46501"
                           zFract="0.38096355"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="1.9983"
                           xFract="0.2367654"
                           y3="6.52205"
                           yFract="0.77275474"
                           z3="4.15711"
                           zFract="0.18708866"/>
                     <atom elementType="O"
                           id="a70"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" 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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.11016"
                           xFract="0.25001896"
                           y3="0.00153"
                           yFract="0.00018128"
                           z3="4.19863"
                           zFract="0.18895725"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34035"
                           xFract="0.7512263"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="4.25923"
                           zFract="0.19168452"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25102"
                           xFract="0.50367536"
                           y3="2.09603"
                           yFract="0.24834479"
                           z3="4.21701"
                           zFract="0.18978443"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00537"
                           xFract="-0.00063626"
                           y3="6.33969"
                           yFract="0.7511481"
                           z3="4.24636"
                           zFract="0.19110531"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19052"
                           xFract="0.49650711"
                           y3="4.2052"
                           yFract="0.49824645"
                           z3="6.29061"
                           zFract="0.28310576"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11355"
                           xFract="0.25042062"
                           y3="4.18607"
                           yFract="0.49597986"
                           z3="8.50437"
                           zFract="0.38273492"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23347"
                           xFract="0.50159597"
                           y3="2.10105"
                           yFract="0.24893957"
                           z3="8.42205"
                           zFract="0.37903015"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02262"
                           xFract="-0.00268009"
                           y3="0.00403"
                           yFract="0.00047749"
                           z3="6.38372"
                           zFract="0.28729613"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23928"
                           xFract="0.50228436"
                           y3="0.00237"
                           yFract="0.00028081"
                           z3="6.36661"
                           zFract="0.2865261"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11295"
                           xFract="0.25034953"
                           y3="2.13609"
                           yFract="0.25309123"
                           z3="6.33056"
                           zFract="0.28490369"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02167"
                           xFract="0.00256754"
                           y3="6.3266"
                           yFract="0.74959716"
                           z3="8.48699"
                           zFract="0.38195275"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.29055"
                           xFract="0.74532583"
                           y3="2.09033"
                           yFract="0.24766943"
                           z3="6.43754"
                           zFract="0.28971827"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33245"
                           xFract="0.75029028"
                           y3="6.32414"
                           yFract="0.74930569"
                           z3="6.38586"
                           zFract="0.28739244"/>
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                           id="a24"
                           x3="6.31288"
                           xFract="0.74797156"
                           y3="0.00987"
                           yFract="0.00116943"
                           z3="8.66103"
                           zFract="0.38978533"/>
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                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1286"
                           xFract="0.25220379"
                           y3="4.24821"
                           yFract="0.50334242"
                           z3="4.13832"
                           zFract="0.18624302"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20159"
                           xFract="0.49781872"
                           y3="6.35304"
                           yFract="0.75272986"
                           z3="4.17863"
                           zFract="0.18805716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01104"
                           xFract="0.00130806"
                           y3="4.22263"
                           yFract="0.50031161"
                           z3="6.39961"
                           zFract="0.28801125"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12954"
                           xFract="0.25231517"
                           y3="0.02884"
                           yFract="0.00341706"
                           z3="8.58152"
                           zFract="0.38620702"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00495"
                           xFract="-0.00058649"
                           y3="2.05663"
                           yFract="0.24367654"
                           z3="8.50452"
                           zFract="0.38274167"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.01952"
                           xFract="-0.0023128"
                           y3="2.12892"
                           yFract="0.25224171"
                           z3="4.24975"
                           zFract="0.19125788"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31801"
                           xFract="0.74857938"
                           y3="-0.00963"
                           yFract="-0.001141"
                           z3="4.26815"
                           zFract="0.19208596"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a20 a67" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a74" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
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                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a57" order="S"/>
                     <bond atomRefs2="a25 a55" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
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                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
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                     <bond atomRefs2="a26 a66" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a28 a62" order="S"/>
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                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10816"
                           xFract="0.24978199"
                           y3="0.00117"
                           yFract="0.00013863"
                           z3="4.2020"
                           zFract="0.18910891"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3393"
                           xFract="0.7511019"
                           y3="4.2154"
                           yFract="0.49945498"
                           z3="4.25631"
                           zFract="0.19155311"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25015"
                           xFract="0.50357227"
                           y3="2.09451"
                           yFract="0.24816469"
                           z3="4.21609"
                           zFract="0.18974302"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.0039"
                           xFract="-0.00046209"
                           y3="6.34203"
                           yFract="0.75142536"
                           z3="4.24836"
                           zFract="0.19119532"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.1938"
                           xFract="0.49689573"
                           y3="4.20048"
                           yFract="0.4976872"
                           z3="6.28779"
                           zFract="0.28297885"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11691"
                           xFract="0.25081872"
                           y3="4.18679"
                           yFract="0.49606517"
                           z3="8.52888"
                           zFract="0.38383798"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23312"
                           xFract="0.5015545"
                           y3="2.10213"
                           yFract="0.24906754"
                           z3="8.42286"
                           zFract="0.37906661"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02356"
                           xFract="-0.00279147"
                           y3="0.00335"
                           yFract="0.00039692"
                           z3="6.38433"
                           zFract="0.28732358"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23706"
                           xFract="0.50202133"
                           y3="0.00105"
                           yFract="0.00012441"
                           z3="6.36983"
                           zFract="0.28667102"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11286"
                           xFract="0.25033886"
                           y3="2.13896"
                           yFract="0.25343128"
                           z3="6.33235"
                           zFract="0.28498425"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02153"
                           xFract="0.00255095"
                           y3="6.32223"
                           yFract="0.74907938"
                           z3="8.48053"
                           zFract="0.38166202"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.2879"
                           xFract="0.74501185"
                           y3="2.09321"
                           yFract="0.24801066"
                           z3="6.43655"
                           zFract="0.28967372"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33158"
                           xFract="0.7501872"
                           y3="6.31886"
                           yFract="0.74868009"
                           z3="6.38721"
                           zFract="0.2874532"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3102"
                           xFract="0.74765403"
                           y3="0.01382"
                           yFract="0.00163744"
                           z3="8.6548"
                           zFract="0.38950495"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12362"
                           xFract="0.25161374"
                           y3="4.24574"
                           yFract="0.50304976"
                           z3="4.1268"
                           zFract="0.18572457"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.20762"
                           xFract="0.49853318"
                           y3="6.35093"
                           yFract="0.75247986"
                           z3="4.18361"
                           zFract="0.18828128"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01296"
                           xFract="0.00153555"
                           y3="4.22195"
                           yFract="0.50023104"
                           z3="6.3982"
                           zFract="0.28794779"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12979"
                           xFract="0.25234479"
                           y3="0.02984"
                           yFract="0.00353555"
                           z3="8.57654"
                           zFract="0.3859829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00845"
                           xFract="-0.00100118"
                           y3="2.06142"
                           yFract="0.24424408"
                           z3="8.51082"
                           zFract="0.3830252"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.02375"
                           xFract="-0.00281398"
                           y3="2.12776"
                           yFract="0.25210427"
                           z3="4.25163"
                           zFract="0.19134248"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31852"
                           xFract="0.74863981"
                           y3="-0.00564"
                           yFract="-0.00066825"
                           z3="4.27177"
                           zFract="0.19224887"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32462"
                           xFract="0.74936256"
                           y3="4.18509"
                           yFract="0.49586374"
                           z3="8.54997"
                           zFract="0.38478713"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.24025"
                           xFract="0.50239929"
                           y3="6.34754"
                           yFract="0.7520782"
                           z3="8.49521"
                           zFract="0.38232268"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12467"
                           xFract="0.25173815"
                           y3="6.32484"
                           yFract="0.74938863"
                           z3="6.39421"
                           zFract="0.28776823"/>
                     <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="0.02884"
                           xFract="0.00341706"
                           y3="2.12674"
                           yFract="0.25198341"
                           z3="6.33161"
                           zFract="0.28495095"/>
                     <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="2.09708"
                           xFract="0.24846919"
                           y3="-0.00664"
                           yFract="-0.00078673"
                           z3="6.19172"
                           zFract="0.27865527"/>
                     <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="-0.03045"
                           xFract="-0.00360782"
                           y3="-0.04023"
                           yFract="-0.00476659"
                           z3="4.26174"
                           zFract="0.19179748"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.08357"
                           xFract="0.00990166"
                           y3="-0.03324"
                           yFract="-0.00393839"
                           z3="8.49685"
                           zFract="0.38239649"/>
                     <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="2.15064"
                           xFract="0.25481517"
                           y3="1.94361"
                           yFract="0.23028555"
                           z3="4.23288"
                           zFract="0.19049865"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11752"
                           xFract="0.250891"
                           y3="2.25225"
                           yFract="0.26685427"
                           z3="8.4116"
                           zFract="0.37855986"/>
                     <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="4.1668"
                           xFract="0.49369668"
                           y3="2.09195"
                           yFract="0.24786137"
                           z3="6.32337"
                           zFract="0.28458011"/>
                     <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="6.33578"
                           xFract="0.75068483"
                           y3="0.0668"
                           yFract="0.00791469"
                           z3="6.34222"
                           zFract="0.28542844"/>
                     <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="4.24471"
                           xFract="0.50292773"
                           y3="0.11411"
                           yFract="0.01352014"
                           z3="4.28074"
                           zFract="0.19265257"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.14995"
                           xFract="0.49170024"
                           y3="0.00095"
                           yFract="0.00011256"
                           z3="8.45499"
                           zFract="0.3805126"/>
                     <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"
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                           x3="6.30272"
                           xFract="0.74676777"
                           y3="2.16919"
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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="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" 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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10756"
                           xFract="0.2497109"
                           y3="0.00175"
                           yFract="0.00020735"
                           z3="4.20673"
                           zFract="0.18932178"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34079"
                           xFract="0.75127844"
                           y3="4.21526"
                           yFract="0.49943839"
                           z3="4.25391"
                           zFract="0.19144509"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24865"
                           xFract="0.50339455"
                           y3="2.09315"
                           yFract="0.24800355"
                           z3="4.21628"
                           zFract="0.18975158"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00343"
                           xFract="-0.0004064"
                           y3="6.33927"
                           yFract="0.75109834"
                           z3="4.24773"
                           zFract="0.19116697"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19538"
                           xFract="0.49708294"
                           y3="4.20076"
                           yFract="0.49772038"
                           z3="6.28776"
                           zFract="0.2829775"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11729"
                           xFract="0.25086374"
                           y3="4.18926"
                           yFract="0.49635782"
                           z3="8.53912"
                           zFract="0.38429883"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23278"
                           xFract="0.50151422"
                           y3="2.10215"
                           yFract="0.24906991"
                           z3="8.4257"
                           zFract="0.37919442"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02287"
                           xFract="-0.00270972"
                           y3="0.00459"
                           yFract="0.00054384"
                           z3="6.38595"
                           zFract="0.28739649"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.23457"
                           xFract="0.5017263"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.37129"
                           zFract="0.28673672"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.11007"
                           xFract="0.25000829"
                           y3="2.14175"
                           yFract="0.25376185"
                           z3="6.33578"
                           zFract="0.28513861"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02203"
                           xFract="0.00261019"
                           y3="6.32093"
                           yFract="0.74892536"
                           z3="8.47816"
                           zFract="0.38155536"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.28727"
                           xFract="0.7449372"
                           y3="2.09553"
                           yFract="0.24828555"
                           z3="6.43455"
                           zFract="0.28958371"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33008"
                           xFract="0.75000948"
                           y3="6.31569"
                           yFract="0.7483045"
                           z3="6.38693"
                           zFract="0.28744059"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30884"
                           xFract="0.74749289"
                           y3="0.01727"
                           yFract="0.00204621"
                           z3="8.64925"
                           zFract="0.38925518"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12215"
                           xFract="0.25143957"
                           y3="4.2427"
                           yFract="0.50268957"
                           z3="4.13101"
                           zFract="0.18591404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21327"
                           xFract="0.49920261"
                           y3="6.34967"
                           yFract="0.75233057"
                           z3="4.1903"
                           zFract="0.18858236"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01637"
                           xFract="0.00193957"
                           y3="4.21884"
                           yFract="0.49986256"
                           z3="6.39639"
                           zFract="0.28786634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12967"
                           xFract="0.25233057"
                           y3="0.02969"
                           yFract="0.00351777"
                           z3="8.57099"
                           zFract="0.38573312"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01023"
                           xFract="-0.00121209"
                           y3="2.06337"
                           yFract="0.24447512"
                           z3="8.51391"
                           zFract="0.38316427"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.02481"
                           xFract="-0.00293957"
                           y3="2.12569"
                           yFract="0.251859"
                           z3="4.25271"
                           zFract="0.19139109"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31723"
                           xFract="0.74848697"
                           y3="-0.00347"
                           yFract="-0.00041114"
                           z3="4.26915"
                           zFract="0.19213096"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32207"
                           xFract="0.74906043"
                           y3="4.18302"
                           yFract="0.49561848"
                           z3="8.55059"
                           zFract="0.38481503"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23694"
                           xFract="0.50200711"
                           y3="6.3462"
                           yFract="0.75191943"
                           z3="8.49217"
                           zFract="0.38218587"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12457"
                           xFract="0.2517263"
                           y3="6.31583"
                           yFract="0.74832109"
                           z3="6.39083"
                           zFract="0.28761611"/>
                     <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="0.0287"
                           xFract="0.00340047"
                           y3="2.12709"
                           yFract="0.25202488"
                           z3="6.33272"
                           zFract="0.2850009"/>
                     <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="2.09364"
                           xFract="0.24806161"
                           y3="-0.00811"
                           yFract="-0.0009609"
                           z3="6.20043"
                           zFract="0.27904725"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a46"
                           x3="-0.02015"
                           xFract="-0.00238744"
                           y3="-0.04369"
                           yFract="-0.00517654"
                           z3="4.25905"
                           zFract="0.19167642"/>
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                           id="a47"
                           x3="0.08173"
                           xFract="0.00968365"
                           y3="-0.0310"
                           yFract="-0.00367299"
                           z3="8.49692"
                           zFract="0.38239964"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25446682"
                           y3="1.94628"
                           yFract="0.2306019"
                           z3="4.2343"
                           zFract="0.19056256"/>
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                           yFract="0.26702488"
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                           xFract="0.5000"
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                     <bond atomRefs2="a30 a68" order="S"/>
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                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" 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.28">
                  <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="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10735"
                           xFract="0.24968602"
                           y3="-0.00099"
                           yFract="-0.0001173"
                           z3="4.2084"
                           zFract="0.18939694"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.34168"
                           xFract="0.75138389"
                           y3="4.21507"
                           yFract="0.49941588"
                           z3="4.25316"
                           zFract="0.19141134"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24832"
                           xFract="0.50335545"
                           y3="2.09318"
                           yFract="0.24800711"
                           z3="4.21663"
                           zFract="0.18976733"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="-0.00319"
                           xFract="-0.00037796"
                           y3="6.33767"
                           yFract="0.75090877"
                           z3="4.24713"
                           zFract="0.19113996"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.19371"
                           xFract="0.49688507"
                           y3="4.20161"
                           yFract="0.49782109"
                           z3="6.28798"
                           zFract="0.2829874"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11783"
                           xFract="0.25092773"
                           y3="4.18849"
                           yFract="0.49626659"
                           z3="8.5396"
                           zFract="0.38432043"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.23233"
                           xFract="0.5014609"
                           y3="2.10199"
                           yFract="0.24905095"
                           z3="8.42698"
                           zFract="0.37925203"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="-0.02247"
                           xFract="-0.00266232"
                           y3="0.00509"
                           yFract="0.00060308"
                           z3="6.38672"
                           zFract="0.28743114"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2338"
                           xFract="0.50163507"
                           y3="-0.00028"
                           yFract="-0.00003318"
                           z3="6.37146"
                           zFract="0.28674437"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="2.10899"
                           xFract="0.24988033"
                           y3="2.14279"
                           yFract="0.25388507"
                           z3="6.33773"
                           zFract="0.28522637"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.02211"
                           xFract="0.00261967"
                           y3="6.32126"
                           yFract="0.74896445"
                           z3="8.47815"
                           zFract="0.38155491"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.28741"
                           xFract="0.74495379"
                           y3="2.09593"
                           yFract="0.24833294"
                           z3="6.43366"
                           zFract="0.28954365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32967"
                           xFract="0.7499609"
                           y3="6.31523"
                           yFract="0.74825"
                           z3="6.38662"
                           zFract="0.28742664"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.30869"
                           xFract="0.74747512"
                           y3="0.01817"
                           yFract="0.00215284"
                           z3="8.64762"
                           zFract="0.38918182"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.12242"
                           xFract="0.25147156"
                           y3="4.24176"
                           yFract="0.5025782"
                           z3="4.13396"
                           zFract="0.1860468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.21479"
                           xFract="0.4993827"
                           y3="6.34942"
                           yFract="0.75230095"
                           z3="4.19269"
                           zFract="0.18868992"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01775"
                           xFract="0.00210308"
                           y3="4.21753"
                           yFract="0.49970735"
                           z3="6.39588"
                           zFract="0.28784338"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1296"
                           xFract="0.25232227"
                           y3="0.02959"
                           yFract="0.00350592"
                           z3="8.56913"
                           zFract="0.38564941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.01021"
                           xFract="-0.00120972"
                           y3="2.06335"
                           yFract="0.24447275"
                           z3="8.5144"
                           zFract="0.38318632"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="-0.02477"
                           xFract="-0.00293483"
                           y3="2.12491"
                           yFract="0.25176659"
                           z3="4.25287"
                           zFract="0.19139829"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.31655"
                           xFract="0.7484064"
                           y3="-0.00311"
                           yFract="-0.00036848"
                           z3="4.26731"
                           zFract="0.19204815"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32095"
                           xFract="0.74892773"
                           y3="4.18235"
                           yFract="0.4955391"
                           z3="8.55086"
                           zFract="0.38482718"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.23559"
                           xFract="0.50184716"
                           y3="6.34594"
                           yFract="0.75188863"
                           z3="8.4910"
                           zFract="0.38213321"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12479"
                           xFract="0.25175237"
                           y3="6.3127"
                           yFract="0.74795024"
                           z3="6.39036"
                           zFract="0.28759496"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.02843"
                           xFract="0.00336848"
                           y3="2.12699"
                           yFract="0.25201303"
                           z3="6.33319"
                           zFract="0.28502205"/>
                     <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="2.09304"
                           xFract="0.24799052"
                           y3="-0.00837"
                           yFract="-0.00099171"
                           z3="6.20288"
                           zFract="0.27915752"/>
                     <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="-0.01674"
                           xFract="-0.00198341"
                           y3="-0.04433"
                           yFract="-0.00525237"
                           z3="4.25858"
                           zFract="0.19165527"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0805"
                           xFract="0.00953791"
                           y3="-0.03012"
                           yFract="-0.00356872"
                           z3="8.49656"
                           zFract="0.38238344"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a64" order="S"/>
                     <bond atomRefs2="a27 a71" order="S"/>
                     <bond atomRefs2="a27 a72" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a29 a47" order="S"/>
                     <bond atomRefs2="a29 a57" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a63" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a41" order="S"/>
                     <bond atomRefs2="a32 a63" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a75" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a41" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a56" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a66" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a38 a60" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a74" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a80" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a70" order="S"/>
                     <bond atomRefs2="a40 a69" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a40 a62" order="S"/>
                     <bond atomRefs2="a40 a72" 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">0.010 0.003 -0.000 0.002 0.000 0.001 0.002 -0.007 0.014 0.009 -0.000 0.001 -0.001 0.000 0.001 0.001 0.003 0.001 0.000 0.001 0.002 0.001 -0.004 -0.002 -0.003 -0.004 0.005 -0.002 0.001 0.006 0.005 0.003 -0.002 0.010 -0.001 0.010 -0.000 -0.001 0.006 0.001 0.001 0.006 0.012 0.001 0.007 0.010 0.000 0.001 0.006 0.004 0.007 0.018 0.010 0.002 0.010 0.008 0.004 0.004 0.010 0.005 0.006 0.010 0.004 0.000 -0.002 0.008 0.002 0.004 0.008 0.001 0.003 0.007 0.006 0.007 -0.002 0.006 0.007 0.004 0.008 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.011 0.004 -0.003 0.001 -0.002 -0.001 -0.002 -0.001 0.010 0.008 0.000 0.002 0.001 0.001 0.001 0.001 0.002 0.003 0.002 0.002 -0.002 0.002 -0.000 -0.000 -0.003 0.005 0.006 -0.002 0.001 0.003 0.005 0.005 -0.001 0.011 0.001 0.015 0.000 0.002 0.004 0.005 0.022 0.099 0.158 0.033 0.045 0.107 0.013 -0.016 0.045 0.049 0.104 0.219 0.164 0.102 0.124 0.057 0.042 0.038 0.114 0.093 0.058 0.150 0.021 -0.076 -0.035 0.077 0.084 0.024 0.042 0.011 0.000 0.076 0.083 0.135 -0.035 0.010 0.069 0.048 0.151 0.050</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.361 0.761 1.283 1.151 1.183 1.266 0.858 -0.108 1.054 1.417 0.000 0.001 0.000 0.001 0.001 0.000 0.000 0.001 0.001 0.001 0.483 0.087 0.461 0.108 0.552 -0.300 -0.342 0.364 -0.019 -0.364 0.005 0.008 -0.002 0.009 0.010 0.017 0.005 0.004 0.003 0.009 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">1.383 0.768 1.280 1.154 1.181 1.265 0.858 -0.115 1.078 1.434 0.000 0.004 0.001 0.002 0.003 0.002 0.006 0.005 0.002 0.003 0.483 0.090 0.456 0.106 0.546 -0.298 -0.331 0.360 -0.018 -0.354 0.015 0.016 -0.005 0.030 0.009 0.041 0.005 0.005 0.012 0.015 0.023 0.104 0.170 0.034 0.051 0.117 0.013 -0.014 0.051 0.053 0.110 0.237 0.175 0.104 0.134 0.065 0.046 0.041 0.124 0.099 0.064 0.160 0.026 -0.076 -0.037 0.084 0.086 0.029 0.051 0.011 0.003 0.082 0.089 0.142 -0.037 0.016 0.075 0.052 0.160 0.051</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.289</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.650</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.327</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.267</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.59253180</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.57840563</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.58546871</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5531</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3356168E-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="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.10777"
                        xFract="0.24973578"
                        y3="-0.00113"
                        yFract="-0.00013389"
                        z3="4.21023"
                        zFract="0.1894793"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.34161"
                        xFract="0.75137559"
                        y3="4.21363"
                        yFract="0.49924526"
                        z3="4.2524"
                        zFract="0.19137714"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.24772"
                        xFract="0.50328436"
                        y3="2.09336"
                        yFract="0.24802844"
                        z3="4.21753"
                        zFract="0.18980783"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="-0.00271"
                        xFract="-0.00032109"
                        y3="6.33646"
                        yFract="0.7507654"
                        z3="4.24617"
                        zFract="0.19109676"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.19702"
                        xFract="0.49727725"
                        y3="4.20118"
                        yFract="0.49777014"
                        z3="6.28778"
                        zFract="0.2829784"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.11814"
                        xFract="0.25096445"
                        y3="4.1878"
                        yFract="0.49618483"
                        z3="8.53835"
                        zFract="0.38426418"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.23139"
                        xFract="0.50134953"
                        y3="2.10111"
                        yFract="0.24894668"
                        z3="8.42936"
                        zFract="0.37935914"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="-0.02236"
                        xFract="-0.00264929"
                        y3="0.00453"
                        yFract="0.00053673"
                        z3="6.38668"
                        zFract="0.28742934"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.23295"
                        xFract="0.50153436"
                        y3="0.00042"
                        yFract="0.00004976"
                        z3="6.37145"
                        zFract="0.28674392"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="2.1097"
                        xFract="0.24996445"
                        y3="2.14274"
                        yFract="0.25387915"
                        z3="6.34169"
                        zFract="0.28540459"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.02194"
                        xFract="0.00259953"
                        y3="6.32284"
                        yFract="0.74915166"
                        z3="8.47948"
                        zFract="0.38161476"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.28757"
                        xFract="0.74497275"
                        y3="2.09528"
                        yFract="0.24825592"
                        z3="6.43166"
                        zFract="0.28945365"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.33103"
                        xFract="0.75012204"
                        y3="6.31576"
                        yFract="0.7483128"
                        z3="6.38627"
                        zFract="0.28741089"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.30876"
                        xFract="0.74748341"
                        y3="0.01883"
                        yFract="0.00223104"
                        z3="8.64503"
                        zFract="0.38906526"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.1238"
                        xFract="0.25163507"
                        y3="4.23999"
                        yFract="0.50236848"
                        z3="4.12867"
                        zFract="0.18580873"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.21668"
                        xFract="0.49960664"
                        y3="6.34899"
                        yFract="0.75225"
                        z3="4.19535"
                        zFract="0.18880963"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.01882"
                        xFract="0.00222986"
                        y3="4.21651"
                        yFract="0.49958649"
                        z3="6.3970"
                        zFract="0.28789379"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.12973"
                        xFract="0.25233768"
                        y3="0.02906"
                        yFract="0.00344313"
                        z3="8.56553"
                        zFract="0.3854874"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="-0.00949"
                        xFract="-0.00112441"
                        y3="2.06258"
                        yFract="0.24438152"
                        z3="8.51544"
                        zFract="0.38323312"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <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="-0.02313"
                        xFract="-0.00274052"
                        y3="2.1228"
                        yFract="0.25151659"
                        z3="4.25191"
                        zFract="0.19135509"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.31525"
                        xFract="0.74825237"
                        y3="-0.00335"
                        yFract="-0.00039692"
                        z3="4.26292"
                        zFract="0.19185059"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.31848"
                        xFract="0.74863507"
                        y3="4.18329"
                        yFract="0.49565047"
                        z3="8.55049"
                        zFract="0.38481053"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.2338"
                        xFract="0.50163507"
                        y3="6.34674"
                        yFract="0.75198341"
                        z3="8.48967"
                        zFract="0.38207336"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="2.12368"
                        xFract="0.25162085"
                        y3="6.30953"
                        yFract="0.74757464"
                        z3="6.39283"
                        zFract="0.28770612"/>
                  <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="0.02792"
                        xFract="0.00330806"
                        y3="2.12762"
                        yFract="0.25208768"
                        z3="6.3342"
                        zFract="0.28506751"/>
                  <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="2.09357"
                        xFract="0.24805332"
                        y3="-0.00865"
                        yFract="-0.00102488"
                        z3="6.20771"
                        zFract="0.27937489"/>
                  <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="-0.01104"
                        xFract="-0.00130806"
                        y3="-0.04443"
                        yFract="-0.00526422"
                        z3="4.25992"
                        zFract="0.19171557"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.07734"
                        xFract="0.00916351"
                        y3="-0.02866"
                        yFract="-0.00339573"
                        z3="8.49535"
                        zFract="0.38232898"/>
                  <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="2.14548"
                        xFract="0.25420379"
                        y3="1.95132"
                        yFract="0.23119905"
                        z3="4.23665"
                        zFract="0.19066832"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.11792"
                        xFract="0.25093839"
                        y3="2.2561"
                        yFract="0.26731043"
                        z3="8.42827"
                        zFract="0.37931008"/>
                  <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="4.16966"
                        xFract="0.49403555"
                        y3="2.08757"
                        yFract="0.24734242"
                        z3="6.33059"
                        zFract="0.28490504"/>
                  <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="6.33495"
                        xFract="0.75058649"
                        y3="0.06349"
                        yFract="0.00752251"
                        z3="6.33128"
                        zFract="0.28493609"/>
                  <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="4.22353"
                        xFract="0.50041825"
                        y3="0.10366"
                        yFract="0.01228199"
                        z3="4.28283"
                        zFract="0.19274662"/>
                  <atom elementType="O"
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   </module>
</module>
