<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-12-21T20:02:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.37981999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a3"
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                        y3="6.3300"
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                        yFract="0.5000"
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                        zFract="0.28485998"/>
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                        xFract="0.7500"
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                        y3="6.3300"
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                        id="a28"
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                        xFract="0.5000"
                        y3="6.3300"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
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                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
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                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
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                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a68" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
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                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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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="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a38"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="0.0000"
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                           z3="6.32959"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
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                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a74" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a23 a50" order="S"/>
                     <bond atomRefs2="a23 a44" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a70" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a52" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a66" 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="6.32791"
                           xFract="0.74975237"
                           y3="-0.01671"
                           yFract="-0.00197986"
                           z3="8.40623"
                           zFract="0.37831818"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10199"
                           xFract="0.24905095"
                           y3="4.21533"
                           yFract="0.49944668"
                           z3="4.21572"
                           zFract="0.18972637"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10561"
                           xFract="0.24947986"
                           y3="4.21106"
                           yFract="0.49894076"
                           z3="8.42356"
                           zFract="0.37909811"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20499"
                           xFract="0.49822156"
                           y3="2.1069"
                           yFract="0.2496327"
                           z3="8.41095"
                           zFract="0.3785306"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21698"
                           xFract="0.49964218"
                           y3="4.23929"
                           yFract="0.50228555"
                           z3="6.38684"
                           zFract="0.28743654"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10141"
                           xFract="0.24898223"
                           y3="6.31968"
                           yFract="0.74877725"
                           z3="6.33716"
                           zFract="0.28520072"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32025"
                           xFract="0.74884479"
                           y3="4.25557"
                           yFract="0.50421445"
                           z3="8.3953"
                           zFract="0.37782628"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33094"
                           xFract="0.75011137"
                           y3="2.11857"
                           yFract="0.2510154"
                           z3="6.33656"
                           zFract="0.28517372"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02109"
                           xFract="0.00249882"
                           y3="2.10363"
                           yFract="0.24924526"
                           z3="8.39248"
                           zFract="0.37769937"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33506"
                           xFract="0.75059953"
                           y3="6.32057"
                           yFract="0.7488827"
                           z3="6.37144"
                           zFract="0.28674347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10586"
                           xFract="0.24950948"
                           y3="2.13267"
                           yFract="0.25268602"
                           z3="6.3693"
                           zFract="0.28664716"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10601"
                           xFract="0.24952725"
                           y3="-0.00326"
                           yFract="-0.00038626"
                           z3="4.21622"
                           zFract="0.18974887"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00352"
                           xFract="0.00041706"
                           y3="6.32454"
                           yFract="0.74935308"
                           z3="8.49956"
                           zFract="0.38251845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22303"
                           xFract="0.500359"
                           y3="6.32789"
                           yFract="0.74975"
                           z3="8.52449"
                           zFract="0.38364041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33813"
                           xFract="0.75096327"
                           y3="4.22946"
                           yFract="0.50112085"
                           z3="4.22003"
                           zFract="0.18992034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00123"
                           xFract="-0.00014573"
                           y3="4.23353"
                           yFract="0.50160308"
                           z3="6.35566"
                           zFract="0.2860333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00668"
                           xFract="0.00079147"
                           y3="6.32585"
                           yFract="0.74950829"
                           z3="4.24156"
                           zFract="0.19088929"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11673"
                           xFract="0.25079739"
                           y3="-0.01852"
                           yFract="-0.00219431"
                           z3="8.46057"
                           zFract="0.38076373"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="6.32831"
                           yFract="0.74979976"
                           z3="4.22432"
                           zFract="0.19011341"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20773"
                           xFract="0.49854621"
                           y3="2.11219"
                           yFract="0.25025948"
                           z3="4.20933"
                           zFract="0.18943879"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00817"
                           xFract="0.00096801"
                           y3="-0.01835"
                           yFract="-0.00217417"
                           z3="6.34545"
                           zFract="0.28557381"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33392"
                           xFract="0.75046445"
                           y3="-0.01342"
                           yFract="-0.00159005"
                           z3="4.21462"
                           zFract="0.18967687"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21207"
                           xFract="0.49906043"
                           y3="-0.0215"
                           yFract="-0.00254739"
                           z3="6.37065"
                           zFract="0.28670792"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01304"
                           xFract="0.00154502"
                           y3="2.11822"
                           yFract="0.25097393"
                           z3="4.23168"
                           zFract="0.19044464"/>
                     <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="-0.04479"
                           xFract="-0.00530687"
                           y3="2.10374"
                           yFract="0.24925829"
                           z3="6.35918"
                           zFract="0.28619172"/>
                     <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="2.11947"
                           xFract="0.25112204"
                           y3="-0.04156"
                           yFract="-0.00492417"
                           z3="6.29728"
                           zFract="0.28340594"/>
                     <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="-0.02621"
                           xFract="-0.00310545"
                           y3="0.01059"
                           yFract="0.00125474"
                           z3="4.16616"
                           zFract="0.18749595"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0217"
                           xFract="-0.00257109"
                           y3="0.01145"
                           yFract="0.00135664"
                           z3="8.49751"
                           zFract="0.38242619"/>
                     <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="2.12222"
                           xFract="0.25144787"
                           y3="2.19552"
                           yFract="0.2601327"
                           z3="4.18409"
                           zFract="0.18830288"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15704"
                           xFract="0.25557346"
                           y3="2.13805"
                           yFract="0.25332346"
                           z3="8.50939"
                           zFract="0.38296085"/>
                     <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="4.25266"
                           xFract="0.50386967"
                           y3="2.17638"
                           yFract="0.25786493"
                           z3="6.37554"
                           zFract="0.28692799"/>
                     <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="6.31927"
                           xFract="0.74872867"
                           y3="0.06287"
                           yFract="0.00744905"
                           z3="6.37763"
                           zFract="0.28702205"/>
                     <atom elementType="O"
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                           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="4.24152"
                           xFract="0.50254976"
                           y3="0.01839"
                           yFract="0.00217891"
                           z3="4.20781"
                           zFract="0.18937039"/>
                     <atom elementType="O"
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                           x3="4.24387"
                           xFract="0.5028282"
                           y3="0.03174"
                           yFract="0.00376066"
                           z3="8.46593"
                           zFract="0.38100495"/>
                     <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="6.32013"
                           xFract="0.74883057"
                           y3="2.09985"
                           yFract="0.24879739"
                           z3="4.22556"
                           zFract="0.19016922"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30988"
                           xFract="0.74761611"
                           y3="2.12081"
                           yFract="0.25128081"
                           z3="8.45501"
                           zFract="0.3805135"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.04853"
                           xFract="0.00575"
                           y3="6.32529"
                           yFract="0.74944194"
                           z3="6.22591"
                           zFract="0.28019397"/>
                     <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="2.17954"
                           xFract="0.25823934"
                           y3="4.25824"
                           yFract="0.50453081"
                           z3="6.3253"
                           zFract="0.28466697"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.75004502"
                           y3="-0.00179"
                           yFract="-0.00021209"
                           z3="8.41798"
                           zFract="0.37884698"/>
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                           x3="2.10872"
                           xFract="0.24984834"
                           y3="4.2151"
                           yFract="0.49941943"
                           z3="4.21288"
                           zFract="0.18959856"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.09715"
                           xFract="0.24847749"
                           y3="4.20502"
                           yFract="0.49822512"
                           z3="8.42502"
                           zFract="0.37916382"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21869"
                           xFract="0.49984479"
                           y3="2.10948"
                           yFract="0.24993839"
                           z3="8.42203"
                           zFract="0.37902925"/>
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                           xFract="0.49898104"
                           y3="4.23476"
                           yFract="0.50174882"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10765"
                           xFract="0.24972156"
                           y3="6.31178"
                           yFract="0.74784123"
                           z3="6.3349"
                           zFract="0.28509901"/>
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                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.32382"
                           xFract="0.74926777"
                           y3="4.24952"
                           yFract="0.50349763"
                           z3="8.3981"
                           zFract="0.3779523"/>
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                           id="a16"
                           x3="6.32216"
                           xFract="0.74907109"
                           y3="2.11913"
                           yFract="0.25108175"
                           z3="6.34262"
                           zFract="0.28544644"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01684"
                           xFract="0.00199526"
                           y3="2.10664"
                           yFract="0.2496019"
                           z3="8.40145"
                           zFract="0.37810306"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.75046919"
                           y3="6.32106"
                           yFract="0.74894076"
                           z3="6.37306"
                           zFract="0.28681638"/>
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                           xFract="0.2500628"
                           y3="2.14115"
                           yFract="0.25369076"
                           z3="6.37556"
                           zFract="0.28692889"/>
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                           id="a24"
                           x3="2.10654"
                           xFract="0.24959005"
                           y3="-0.00511"
                           yFract="-0.00060545"
                           z3="4.21125"
                           zFract="0.1895252"/>
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                           xFract="0.00076422"
                           y3="6.32077"
                           yFract="0.7489064"
                           z3="8.52426"
                           zFract="0.38363006"/>
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                           xFract="0.49988863"
                           y3="6.32869"
                           yFract="0.74984479"
                           z3="8.54494"
                           zFract="0.38456076"/>
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                           x3="6.33857"
                           xFract="0.7510154"
                           y3="4.23026"
                           yFract="0.50121564"
                           z3="4.23448"
                           zFract="0.19057066"/>
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                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00028"
                           xFract="-0.00003318"
                           y3="4.23759"
                           yFract="0.50208412"
                           z3="6.36193"
                           zFract="0.28631548"/>
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                           x3="0.01226"
                           xFract="0.00145261"
                           y3="6.32914"
                           yFract="0.7498981"
                           z3="4.21645"
                           zFract="0.18975923"/>
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                           x3="2.11558"
                           xFract="0.25066114"
                           y3="-0.02489"
                           yFract="-0.00294905"
                           z3="8.46956"
                           zFract="0.38116832"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
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                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
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                     <bond atomRefs2="a32 a71" order="S"/>
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                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" 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="6.33346"
                           xFract="0.75040995"
                           y3="0.01677"
                           yFract="0.00198697"
                           z3="8.4326"
                           zFract="0.37950495"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1171"
                           xFract="0.25084123"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="4.20934"
                           zFract="0.18943924"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.08662"
                           xFract="0.24722986"
                           y3="4.19751"
                           yFract="0.49733531"
                           z3="8.42683"
                           zFract="0.37924527"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.23573"
                           xFract="0.50186374"
                           y3="2.11269"
                           yFract="0.25031872"
                           z3="8.43582"
                           zFract="0.37964986"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20446"
                           xFract="0.49815877"
                           y3="4.22913"
                           yFract="0.50108175"
                           z3="6.3475"
                           zFract="0.28566607"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11541"
                           xFract="0.250641"
                           y3="6.30193"
                           yFract="0.74667417"
                           z3="6.33208"
                           zFract="0.2849721"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32825"
                           xFract="0.74979265"
                           y3="4.2420"
                           yFract="0.50260664"
                           z3="8.40159"
                           zFract="0.37810936"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31123"
                           xFract="0.74777607"
                           y3="2.11983"
                           yFract="0.25116469"
                           z3="6.35016"
                           zFract="0.28578578"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01154"
                           xFract="0.0013673"
                           y3="2.1104"
                           yFract="0.25004739"
                           z3="8.41261"
                           zFract="0.37860531"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33259"
                           xFract="0.75030687"
                           y3="6.32167"
                           yFract="0.74901303"
                           z3="6.37506"
                           zFract="0.28690639"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11635"
                           xFract="0.25075237"
                           y3="2.15171"
                           yFract="0.25494194"
                           z3="6.38336"
                           zFract="0.28727993"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1072"
                           xFract="0.24966825"
                           y3="-0.00742"
                           yFract="-0.00087915"
                           z3="4.20506"
                           zFract="0.18924662"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0101"
                           xFract="0.00119668"
                           y3="6.31607"
                           yFract="0.74834953"
                           z3="8.5550"
                           zFract="0.3850135"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21411"
                           xFract="0.49930213"
                           y3="6.32969"
                           yFract="0.74996327"
                           z3="8.57039"
                           zFract="0.38570612"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33912"
                           xFract="0.75108057"
                           y3="4.23125"
                           yFract="0.50133294"
                           z3="4.25246"
                           zFract="0.19137984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0009"
                           xFract="0.00010664"
                           y3="4.24265"
                           yFract="0.50268365"
                           z3="6.36974"
                           zFract="0.28666697"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0192"
                           xFract="0.00227488"
                           y3="6.33322"
                           yFract="0.75038152"
                           z3="4.18519"
                           zFract="0.18835239"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11414"
                           xFract="0.25049052"
                           y3="-0.03282"
                           yFract="-0.00388863"
                           z3="8.48075"
                           zFract="0.38167192"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21725"
                           xFract="0.49967417"
                           y3="6.32234"
                           yFract="0.74909242"
                           z3="4.18704"
                           zFract="0.18843564"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21252"
                           xFract="0.49911374"
                           y3="2.11444"
                           yFract="0.25052607"
                           z3="4.23795"
                           zFract="0.19072682"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00322"
                           xFract="0.00038152"
                           y3="-0.03433"
                           yFract="-0.00406754"
                           z3="6.35593"
                           zFract="0.28604545"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33342"
                           xFract="0.75040521"
                           y3="-0.00779"
                           yFract="-0.00092299"
                           z3="4.23755"
                           zFract="0.19070882"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21608"
                           xFract="0.49953555"
                           y3="-0.04251"
                           yFract="-0.00503673"
                           z3="6.38556"
                           zFract="0.28737894"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01405"
                           xFract="0.00166469"
                           y3="2.11597"
                           yFract="0.25070735"
                           z3="4.24821"
                           zFract="0.19118857"/>
                     <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="-0.03221"
                           xFract="-0.00381635"
                           y3="2.12037"
                           yFract="0.25122867"
                           z3="6.35636"
                           zFract="0.28606481"/>
                     <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="2.12193"
                           xFract="0.25141351"
                           y3="-0.0473"
                           yFract="-0.00560427"
                           z3="6.27459"
                           zFract="0.28238479"/>
                     <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="-0.02812"
                           xFract="-0.00333175"
                           y3="0.03437"
                           yFract="0.00407227"
                           z3="4.17377"
                           zFract="0.18783843"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00289"
                           xFract="0.00034242"
                           y3="-0.00566"
                           yFract="-0.00067062"
                           z3="8.51997"
                           zFract="0.38343699"/>
                     <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="2.11045"
                           xFract="0.25005332"
                           y3="2.27009"
                           yFract="0.26896801"
                           z3="4.19201"
                           zFract="0.18865932"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.17383"
                           xFract="0.2575628"
                           y3="2.12991"
                           yFract="0.252359"
                           z3="8.56129"
                           zFract="0.38529658"/>
                     <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="4.23255"
                           xFract="0.50148697"
                           y3="2.21848"
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                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" 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="6.33447"
                           xFract="0.75052962"
                           y3="0.01588"
                           yFract="0.00188152"
                           z3="8.44867"
                           zFract="0.38022817"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08903"
                           xFract="0.2475154"
                           y3="4.19873"
                           yFract="0.49747986"
                           z3="4.19892"
                           zFract="0.1889703"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09287"
                           xFract="0.24797038"
                           y3="4.18651"
                           yFract="0.49603199"
                           z3="8.43585"
                           zFract="0.37965122"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21854"
                           xFract="0.49982701"
                           y3="2.12852"
                           yFract="0.25219431"
                           z3="8.45846"
                           zFract="0.38066877"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2100"
                           xFract="0.49881517"
                           y3="4.23859"
                           yFract="0.50220261"
                           z3="6.35042"
                           zFract="0.28579748"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11751"
                           xFract="0.25088981"
                           y3="6.30652"
                           yFract="0.74721801"
                           z3="6.32757"
                           zFract="0.28476913"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31564"
                           xFract="0.74829858"
                           y3="4.24993"
                           yFract="0.50354621"
                           z3="8.4033"
                           zFract="0.37818632"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30853"
                           xFract="0.74745616"
                           y3="2.12721"
                           yFract="0.2520391"
                           z3="6.34435"
                           zFract="0.2855243"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02235"
                           xFract="0.0026481"
                           y3="2.10956"
                           yFract="0.24994787"
                           z3="8.43387"
                           zFract="0.37956211"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33725"
                           xFract="0.750859"
                           y3="6.32536"
                           yFract="0.74945024"
                           z3="6.37133"
                           zFract="0.28673852"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11624"
                           xFract="0.25073934"
                           y3="2.14591"
                           yFract="0.25425474"
                           z3="6.39603"
                           zFract="0.28785014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10832"
                           xFract="0.24980095"
                           y3="-0.00141"
                           yFract="-0.00016706"
                           z3="4.20468"
                           zFract="0.18922952"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00975"
                           xFract="0.00115521"
                           y3="6.31686"
                           yFract="0.74844313"
                           z3="8.58437"
                           zFract="0.38633528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21281"
                           xFract="0.4991481"
                           y3="6.32531"
                           yFract="0.74944431"
                           z3="8.58166"
                           zFract="0.38621332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35207"
                           xFract="0.75261493"
                           y3="4.23147"
                           yFract="0.501359"
                           z3="4.26641"
                           zFract="0.19200765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00459"
                           xFract="0.00054384"
                           y3="4.25338"
                           yFract="0.50395498"
                           z3="6.35573"
                           zFract="0.28603645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02106"
                           xFract="0.00249526"
                           y3="6.33475"
                           yFract="0.7505628"
                           z3="4.16202"
                           zFract="0.18730963"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11425"
                           xFract="0.25050355"
                           y3="-0.0270"
                           yFract="-0.00319905"
                           z3="8.48974"
                           zFract="0.38207651"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21802"
                           xFract="0.4997654"
                           y3="6.32418"
                           yFract="0.74931043"
                           z3="4.1877"
                           zFract="0.18846535"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20889"
                           xFract="0.49868365"
                           y3="2.10258"
                           yFract="0.24912085"
                           z3="4.24219"
                           zFract="0.19091764"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01025"
                           xFract="0.00121445"
                           y3="-0.04886"
                           yFract="-0.0057891"
                           z3="6.36369"
                           zFract="0.28639469"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33304"
                           xFract="0.75036019"
                           y3="-0.00595"
                           yFract="-0.00070498"
                           z3="4.24193"
                           zFract="0.19090594"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20594"
                           xFract="0.49833412"
                           y3="-0.06229"
                           yFract="-0.00738033"
                           z3="6.39465"
                           zFract="0.28778803"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01444"
                           xFract="0.0017109"
                           y3="2.11681"
                           yFract="0.25080687"
                           z3="4.24799"
                           zFract="0.19117867"/>
                     <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="-0.02027"
                           xFract="-0.00240166"
                           y3="2.15112"
                           yFract="0.25487204"
                           z3="6.38775"
                           zFract="0.2874775"/>
                     <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="2.12202"
                           xFract="0.25142417"
                           y3="-0.05277"
                           yFract="-0.00625237"
                           z3="6.2620"
                           zFract="0.28181818"/>
                     <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="-0.01941"
                           xFract="-0.00229976"
                           y3="0.05035"
                           yFract="0.00596564"
                           z3="4.19354"
                           zFract="0.18872817"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00568"
                           xFract="0.00067299"
                           y3="-0.01211"
                           yFract="-0.00143483"
                           z3="8.51806"
                           zFract="0.38335104"/>
                     <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="2.11792"
                           xFract="0.25093839"
                           y3="2.28742"
                           yFract="0.27102133"
                           z3="4.20139"
                           zFract="0.18908146"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16594"
                           xFract="0.25662796"
                           y3="2.1186"
                           yFract="0.25101896"
                           z3="8.5837"
                           zFract="0.38630513"/>
                     <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="4.2097"
                           xFract="0.49877962"
                           y3="2.22584"
                           yFract="0.26372512"
                           z3="6.38389"
                           zFract="0.28730378"/>
                     <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="0.74745142"
                           y3="0.08242"
                           yFract="0.0097654"
                           z3="6.37895"
                           zFract="0.28708146"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <atom elementType="O"
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                           xFract="0.50141588"
                           y3="0.03193"
                           yFract="0.00378318"
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                           zFract="0.19165032"/>
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                           xFract="0.50079621"
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                           yFract="0.00507227"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.74904621"
                           y3="2.14752"
                           yFract="0.2544455"
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                           zFract="0.19028443"/>
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                           xFract="0.74802844"
                           y3="2.13349"
                           yFract="0.25278318"
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                           zFract="0.38122277"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00398578"
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                           yFract="0.74400592"
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                     <atom elementType="O"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.28879"
                           xFract="0.27118365"
                           y3="4.26605"
                           yFract="0.50545616"
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                           zFract="0.28668317"/>
                     <atom elementType="O"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.02097749"
                           y3="4.18293"
                           yFract="0.49560782"
                           z3="4.15224"
                           zFract="0.18686949"/>
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                           xFract="-0.00199171"
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                           yFract="0.50158531"
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                           zFract="0.38315662"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.24983649"
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                           yFract="0.7286173"
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                           xFract="0.2586173"
                           y3="6.32666"
                           yFract="0.74960427"
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                           zFract="0.38065887"/>
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                           xFract="0.5000"
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                           xFract="0.49788863"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a38 a56" order="S"/>
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                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" 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.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.33018"
                           xFract="0.75002133"
                           y3="0.01457"
                           yFract="0.0017263"
                           z3="8.45213"
                           zFract="0.38038389"/>
                     <atom elementType="Ni"
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                           x3="2.11476"
                           xFract="0.25056398"
                           y3="4.20842"
                           yFract="0.49862796"
                           z3="4.19945"
                           zFract="0.18899415"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09678"
                           xFract="0.24843365"
                           y3="4.18732"
                           yFract="0.49612796"
                           z3="8.44116"
                           zFract="0.37989019"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21154"
                           xFract="0.49899763"
                           y3="2.13334"
                           yFract="0.2527654"
                           z3="8.46784"
                           zFract="0.38109091"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20488"
                           xFract="0.49820853"
                           y3="4.23668"
                           yFract="0.5019763"
                           z3="6.35858"
                           zFract="0.28616472"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11731"
                           xFract="0.25086611"
                           y3="6.30412"
                           yFract="0.74693365"
                           z3="6.32715"
                           zFract="0.28475023"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30877"
                           xFract="0.7474846"
                           y3="4.25584"
                           yFract="0.50424645"
                           z3="8.40166"
                           zFract="0.37811251"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.30973"
                           xFract="0.74759834"
                           y3="2.12874"
                           yFract="0.25222038"
                           z3="6.35029"
                           zFract="0.28579163"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02573"
                           xFract="0.00304858"
                           y3="2.11242"
                           yFract="0.25028673"
                           z3="8.45327"
                           zFract="0.38043519"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34552"
                           xFract="0.75183886"
                           y3="6.33085"
                           yFract="0.75010071"
                           z3="6.36956"
                           zFract="0.28665887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.11175"
                           xFract="0.25020735"
                           y3="2.13765"
                           yFract="0.25327607"
                           z3="6.40575"
                           zFract="0.28828758"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10912"
                           xFract="0.24989573"
                           y3="0.00479"
                           yFract="0.00056754"
                           z3="4.20384"
                           zFract="0.18919172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00931"
                           xFract="0.00110308"
                           y3="6.31505"
                           yFract="0.74822867"
                           z3="8.60469"
                           zFract="0.38724977"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21344"
                           xFract="0.49922275"
                           y3="6.32473"
                           yFract="0.74937559"
                           z3="8.5880"
                           zFract="0.38649865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.36122"
                           xFract="0.75369905"
                           y3="4.23443"
                           yFract="0.50170972"
                           z3="4.26949"
                           zFract="0.19214626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.00775"
                           xFract="0.00091825"
                           y3="4.25371"
                           yFract="0.50399408"
                           z3="6.3487"
                           zFract="0.28572007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02075"
                           xFract="0.00245853"
                           y3="6.33764"
                           yFract="0.75090521"
                           z3="4.15694"
                           zFract="0.18708101"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11806"
                           xFract="0.25095498"
                           y3="-0.02278"
                           yFract="-0.00269905"
                           z3="8.49837"
                           zFract="0.3824649"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2192"
                           xFract="0.49990521"
                           y3="6.32235"
                           yFract="0.7490936"
                           z3="4.18793"
                           zFract="0.1884757"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20427"
                           xFract="0.49813626"
                           y3="2.10075"
                           yFract="0.24890403"
                           z3="4.24159"
                           zFract="0.19089064"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01148"
                           xFract="0.00136019"
                           y3="-0.05731"
                           yFract="-0.00679028"
                           z3="6.3712"
                           zFract="0.28673267"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33344"
                           xFract="0.75040758"
                           y3="-0.00589"
                           yFract="-0.00069787"
                           z3="4.24445"
                           zFract="0.19101935"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20425"
                           xFract="0.49813389"
                           y3="-0.07282"
                           yFract="-0.00862796"
                           z3="6.40754"
                           zFract="0.28836814"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01426"
                           xFract="0.00168957"
                           y3="2.11295"
                           yFract="0.25034953"
                           z3="4.25086"
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a60" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a59" order="S"/>
                     <bond atomRefs2="a16 a74" order="S"/>
                     <bond atomRefs2="a17 a43" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a55" order="S"/>
                     <bond atomRefs2="a18 a61" order="S"/>
                     <bond atomRefs2="a18 a65" order="S"/>
                     <bond atomRefs2="a18 a68" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
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                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32484"
                           xFract="0.74938863"
                           y3="0.01596"
                           yFract="0.001891"
                           z3="8.45063"
                           zFract="0.38031638"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11046"
                           xFract="0.2500545"
                           y3="4.19608"
                           yFract="0.49716588"
                           z3="4.20394"
                           zFract="0.18919622"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09811"
                           xFract="0.24859123"
                           y3="4.19858"
                           yFract="0.49746209"
                           z3="8.44801"
                           zFract="0.38019847"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21641"
                           xFract="0.49957464"
                           y3="2.1312"
                           yFract="0.25251185"
                           z3="8.47339"
                           zFract="0.38134068"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20177"
                           xFract="0.49784005"
                           y3="4.23212"
                           yFract="0.50143602"
                           z3="6.37483"
                           zFract="0.28689604"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11714"
                           xFract="0.25084597"
                           y3="6.29875"
                           yFract="0.74629739"
                           z3="6.33414"
                           zFract="0.28506481"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3066"
                           xFract="0.74722749"
                           y3="4.26023"
                           yFract="0.50476659"
                           z3="8.39771"
                           zFract="0.37793474"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31226"
                           xFract="0.7478981"
                           y3="2.12966"
                           yFract="0.25232938"
                           z3="6.3673"
                           zFract="0.28655716"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.02027"
                           xFract="0.00240166"
                           y3="2.1184"
                           yFract="0.25099526"
                           z3="8.47494"
                           zFract="0.38141044"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35578"
                           xFract="0.7530545"
                           y3="6.33583"
                           yFract="0.75069076"
                           z3="6.37091"
                           zFract="0.28671962"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.10389"
                           xFract="0.24927607"
                           y3="2.12878"
                           yFract="0.25222512"
                           z3="6.41395"
                           zFract="0.28865662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11124"
                           xFract="0.25014692"
                           y3="0.01064"
                           yFract="0.00126066"
                           z3="4.2041"
                           zFract="0.18920342"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00926"
                           xFract="0.00109716"
                           y3="6.31233"
                           yFract="0.7479064"
                           z3="8.62475"
                           zFract="0.38815257"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21519"
                           xFract="0.49943009"
                           y3="6.32662"
                           yFract="0.74959953"
                           z3="8.59706"
                           zFract="0.38690639"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.36777"
                           xFract="0.75447512"
                           y3="4.23849"
                           yFract="0.50219076"
                           z3="4.26973"
                           zFract="0.19215707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01077"
                           xFract="0.00127607"
                           y3="4.2436"
                           yFract="0.50279621"
                           z3="6.34693"
                           zFract="0.28564041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02122"
                           xFract="0.00251422"
                           y3="6.33914"
                           yFract="0.75108294"
                           z3="4.15594"
                           zFract="0.187036"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.12244"
                           xFract="0.25147393"
                           y3="-0.02257"
                           yFract="-0.00267417"
                           z3="8.50898"
                           zFract="0.38294239"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22482"
                           xFract="0.50057109"
                           y3="6.3224"
                           yFract="0.74909953"
                           z3="4.18403"
                           zFract="0.18830018"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20266"
                           xFract="0.4979455"
                           y3="2.10089"
                           yFract="0.24892062"
                           z3="4.24225"
                           zFract="0.19092034"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00833"
                           xFract="0.00098697"
                           y3="-0.0640"
                           yFract="-0.00758294"
                           z3="6.38134"
                           zFract="0.28718902"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33198"
                           xFract="0.7502346"
                           y3="-0.00455"
                           yFract="-0.0005391"
                           z3="4.24863"
                           zFract="0.19120747"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20844"
                           xFract="0.49863033"
                           y3="-0.07943"
                           yFract="-0.00941114"
                           z3="6.4216"
                           zFract="0.2890009"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01604"
                           xFract="0.00190047"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="4.25721"
                           zFract="0.19159361"/>
                     <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="0.01818"
                           xFract="0.00215403"
                           y3="2.2306"
                           yFract="0.2642891"
                           z3="6.42208"
                           zFract="0.2890225"/>
                     <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="2.10148"
                           xFract="0.24899052"
                           y3="-0.0779"
                           yFract="-0.00922986"
                           z3="6.26469"
                           zFract="0.28193924"/>
                     <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="-0.02063"
                           xFract="-0.00244431"
                           y3="0.08635"
                           yFract="0.01023104"
                           z3="4.22338"
                           zFract="0.19007111"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00014"
                           xFract="-0.00001659"
                           y3="-0.02525"
                           yFract="-0.00299171"
                           z3="8.49754"
                           zFract="0.38242754"/>
                     <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="2.12854"
                           xFract="0.25219668"
                           y3="2.2563"
                           yFract="0.26733412"
                           z3="4.20244"
                           zFract="0.18912871"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13096"
                           xFract="0.25248341"
                           y3="2.10803"
                           yFract="0.24976659"
                           z3="8.6284"
                           zFract="0.38831683"/>
                     <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="4.16823"
                           xFract="0.49386611"
                           y3="2.23458"
                           yFract="0.26476066"
                           z3="6.41875"
                           zFract="0.28887264"/>
                     <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="6.32828"
                           xFract="0.74979621"
                           y3="0.10888"
                           yFract="0.01290047"
                           z3="6.39285"
                           zFract="0.28770702"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.23728"
                           xFract="0.50204739"
                           y3="0.01894"
                           yFract="0.00224408"
                           z3="4.30891"
                           zFract="0.19392034"/>
                     <atom elementType="O"
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                           xFract="0.50144431"
                           y3="0.0508"
                           yFract="0.00601896"
                           z3="8.4793"
                           zFract="0.38160666"/>
                     <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="6.31052"
                           xFract="0.74769194"
                           y3="2.16512"
                           yFract="0.25653081"
                           z3="4.2427"
                           zFract="0.19094059"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33123"
                           xFract="0.75014573"
                           y3="2.14026"
                           yFract="0.25358531"
                           z3="8.48072"
                           zFract="0.38167057"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.01318"
                           xFract="0.00156161"
                           y3="6.22552"
                           yFract="0.73762085"
                           z3="6.13869"
                           zFract="0.27626868"/>
                     <atom elementType="O"
                           id="a63"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.01668"
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                           yFract="0.49642891"
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                           y3="2.1100"
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.25235071"
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                           y3="6.29662"
                           yFract="0.74604502"
                           z3="6.33723"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           z3="0.0000"
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                           y3="4.26164"
                           yFract="0.50493365"
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                           y3="2.12994"
                           yFract="0.25236256"
                           z3="6.37421"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           y3="2.12076"
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                           zFract="0.0000"/>
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                           y3="0.0000"
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                           yFract="0.50237085"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.50227014"
                           z3="6.34677"
                           zFract="0.28563321"/>
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                           xFract="0.00254147"
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                           yFract="0.75113033"
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                     <bond atomRefs2="a24 a44" order="S"/>
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                     <bond atomRefs2="a30 a69" order="S"/>
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                     <bond atomRefs2="a31 a50" order="S"/>
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                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
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                     <bond atomRefs2="a33 a76" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.32567"
                           xFract="0.74948697"
                           y3="0.01444"
                           yFract="0.0017109"
                           z3="8.4502"
                           zFract="0.38029703"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11125"
                           xFract="0.2501481"
                           y3="4.19979"
                           yFract="0.49760545"
                           z3="4.20781"
                           zFract="0.18937039"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09932"
                           xFract="0.2487346"
                           y3="4.20905"
                           yFract="0.49870261"
                           z3="8.45659"
                           zFract="0.38058461"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.2192"
                           xFract="0.49990521"
                           y3="2.13027"
                           yFract="0.25240166"
                           z3="8.48177"
                           zFract="0.38171782"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19613"
                           xFract="0.4971718"
                           y3="4.23609"
                           yFract="0.5019064"
                           z3="6.38869"
                           zFract="0.2875198"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11696"
                           xFract="0.25082464"
                           y3="6.29893"
                           yFract="0.74631872"
                           z3="6.34047"
                           zFract="0.28534968"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30678"
                           xFract="0.74724882"
                           y3="4.2662"
                           yFract="0.50547393"
                           z3="8.39628"
                           zFract="0.37787039"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3127"
                           xFract="0.74795024"
                           y3="2.13435"
                           yFract="0.25288507"
                           z3="6.37618"
                           zFract="0.2869568"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01612"
                           xFract="0.00190995"
                           y3="2.12181"
                           yFract="0.25139929"
                           z3="8.48448"
                           zFract="0.38183978"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35938"
                           xFract="0.75348104"
                           y3="6.33475"
                           yFract="0.7505628"
                           z3="6.37375"
                           zFract="0.28684743"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09998"
                           xFract="0.2488128"
                           y3="2.12325"
                           yFract="0.25156991"
                           z3="6.42239"
                           zFract="0.28903645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11372"
                           xFract="0.25044076"
                           y3="0.00774"
                           yFract="0.00091706"
                           z3="4.21189"
                           zFract="0.18955401"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00819"
                           xFract="0.00097038"
                           y3="6.31613"
                           yFract="0.74835664"
                           z3="8.63256"
                           zFract="0.38850405"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21798"
                           xFract="0.49976066"
                           y3="6.32776"
                           yFract="0.7497346"
                           z3="8.60685"
                           zFract="0.38734698"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.36455"
                           xFract="0.7540936"
                           y3="4.23825"
                           yFract="0.50216232"
                           z3="4.27073"
                           zFract="0.19220207"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01206"
                           xFract="0.00142891"
                           y3="4.2447"
                           yFract="0.50292654"
                           z3="6.35073"
                           zFract="0.28581143"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02512"
                           xFract="0.0029763"
                           y3="6.33815"
                           yFract="0.75096564"
                           z3="4.1554"
                           zFract="0.1870117"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1208"
                           xFract="0.25127962"
                           y3="-0.02175"
                           yFract="-0.00257701"
                           z3="8.51412"
                           zFract="0.38317372"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.22688"
                           xFract="0.50081517"
                           y3="6.31996"
                           yFract="0.74881043"
                           z3="4.18496"
                           zFract="0.18834203"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21139"
                           xFract="0.49897986"
                           y3="2.1023"
                           yFract="0.24908768"
                           z3="4.24762"
                           zFract="0.19116202"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00661"
                           xFract="0.00078318"
                           y3="-0.07143"
                           yFract="-0.00846327"
                           z3="6.38452"
                           zFract="0.28733213"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33168"
                           xFract="0.75019905"
                           y3="0.00163"
                           yFract="0.00019313"
                           z3="4.25244"
                           zFract="0.19137894"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21084"
                           xFract="0.49891469"
                           y3="-0.0825"
                           yFract="-0.00977488"
                           z3="6.42328"
                           zFract="0.28907651"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01216"
                           xFract="0.00144076"
                           y3="2.1076"
                           yFract="0.24971564"
                           z3="4.26078"
                           zFract="0.19175428"/>
                     <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="0.02831"
                           xFract="0.00335427"
                           y3="2.24534"
                           yFract="0.26603555"
                           z3="6.42922"
                           zFract="0.28934383"/>
                     <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="2.09181"
                           xFract="0.24784479"
                           y3="-0.08659"
                           yFract="-0.01025948"
                           z3="6.27461"
                           zFract="0.28238569"/>
                     <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="-0.03155"
                           xFract="-0.00373815"
                           y3="0.09683"
                           yFract="0.01147275"
                           z3="4.22759"
                           zFract="0.19026058"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00486"
                           xFract="-0.00057583"
                           y3="-0.0268"
                           yFract="-0.00317536"
                           z3="8.49312"
                           zFract="0.38222862"/>
                     <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="2.13869"
                           xFract="0.25339929"
                           y3="2.24584"
                           yFract="0.26609479"
                           z3="4.20453"
                           zFract="0.18922277"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1188"
                           xFract="0.25104265"
                           y3="2.11153"
                           yFract="0.25018128"
                           z3="8.64527"
                           zFract="0.38907606"/>
                     <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="4.15109"
                           xFract="0.49183531"
                           y3="2.23618"
                           yFract="0.26495024"
                           z3="6.4345"
                           zFract="0.28958146"/>
                     <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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                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" 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="6.32924"
                           xFract="0.74990995"
                           y3="0.01404"
                           yFract="0.00166351"
                           z3="8.45097"
                           zFract="0.38033168"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11506"
                           xFract="0.25059953"
                           y3="4.18768"
                           yFract="0.49617062"
                           z3="4.20867"
                           zFract="0.18940909"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10017"
                           xFract="0.24883531"
                           y3="4.21416"
                           yFract="0.49930806"
                           z3="8.46581"
                           zFract="0.38099955"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21776"
                           xFract="0.4997346"
                           y3="2.13338"
                           yFract="0.25277014"
                           z3="8.49464"
                           zFract="0.38229703"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20208"
                           xFract="0.49787678"
                           y3="4.22959"
                           yFract="0.50113626"
                           z3="6.40041"
                           zFract="0.28804725"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11448"
                           xFract="0.25053081"
                           y3="6.29913"
                           yFract="0.74634242"
                           z3="6.34744"
                           zFract="0.28566337"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30655"
                           xFract="0.74722156"
                           y3="4.2708"
                           yFract="0.50601896"
                           z3="8.40057"
                           zFract="0.37806346"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31236"
                           xFract="0.74790995"
                           y3="2.13706"
                           yFract="0.25320616"
                           z3="6.38131"
                           zFract="0.28718767"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0144"
                           xFract="0.00170616"
                           y3="2.12335"
                           yFract="0.25158175"
                           z3="8.48497"
                           zFract="0.38186184"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35765"
                           xFract="0.75327607"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="6.37299"
                           zFract="0.28681323"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09769"
                           xFract="0.24854147"
                           y3="2.12132"
                           yFract="0.25134123"
                           z3="6.42995"
                           zFract="0.28937669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11426"
                           xFract="0.25050474"
                           y3="0.00366"
                           yFract="0.00043365"
                           z3="4.22071"
                           zFract="0.18995095"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00638"
                           xFract="0.00075592"
                           y3="6.32552"
                           yFract="0.74946919"
                           z3="8.63299"
                           zFract="0.3885234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21969"
                           xFract="0.49996327"
                           y3="6.32924"
                           yFract="0.74990995"
                           z3="8.61799"
                           zFract="0.38784833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35738"
                           xFract="0.75324408"
                           y3="4.2371"
                           yFract="0.50202607"
                           z3="4.27362"
                           zFract="0.19233213"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0126"
                           xFract="0.00149289"
                           y3="4.2444"
                           yFract="0.502891"
                           z3="6.35576"
                           zFract="0.2860378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02618"
                           xFract="0.0031019"
                           y3="6.33506"
                           yFract="0.75059953"
                           z3="4.15757"
                           zFract="0.18710936"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11633"
                           xFract="0.25075"
                           y3="-0.01731"
                           yFract="-0.00205095"
                           z3="8.51625"
                           zFract="0.38326958"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23077"
                           xFract="0.50127607"
                           y3="6.31768"
                           yFract="0.74854028"
                           z3="4.18955"
                           zFract="0.1885486"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21698"
                           xFract="0.49964218"
                           y3="2.10597"
                           yFract="0.24952251"
                           z3="4.25452"
                           zFract="0.19147255"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00397"
                           xFract="0.00047038"
                           y3="-0.07811"
                           yFract="-0.00925474"
                           z3="6.38145"
                           zFract="0.28719397"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33347"
                           xFract="0.75041114"
                           y3="0.00679"
                           yFract="0.0008045"
                           z3="4.25593"
                           zFract="0.191536"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21408"
                           xFract="0.49929858"
                           y3="-0.08246"
                           yFract="-0.00977014"
                           z3="6.42319"
                           zFract="0.28907246"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01092"
                           xFract="0.00129384"
                           y3="2.10611"
                           yFract="0.2495391"
                           z3="4.2626"
                           zFract="0.19183618"/>
                     <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="0.03301"
                           xFract="0.00391114"
                           y3="2.24042"
                           yFract="0.26545261"
                           z3="6.43478"
                           zFract="0.28959406"/>
                     <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="2.08911"
                           xFract="0.24752488"
                           y3="-0.09072"
                           yFract="-0.01074882"
                           z3="6.28544"
                           zFract="0.28287309"/>
                     <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="-0.03924"
                           xFract="-0.00464929"
                           y3="0.09864"
                           yFract="0.0116872"
                           z3="4.22599"
                           zFract="0.19018857"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00807"
                           xFract="-0.00095616"
                           y3="-0.02424"
                           yFract="-0.00287204"
                           z3="8.49803"
                           zFract="0.38244959"/>
                     <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="2.15005"
                           xFract="0.25474526"
                           y3="2.24702"
                           yFract="0.2662346"
                           z3="4.21107"
                           zFract="0.1895171"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11276"
                           xFract="0.25032701"
                           y3="2.11731"
                           yFract="0.25086611"
                           z3="8.65553"
                           zFract="0.3895378"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49033531"
                           y3="2.23905"
                           yFract="0.26529028"
                           z3="6.44648"
                           zFract="0.29012061"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75212559"
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                           yFract="0.0153981"
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                           zFract="0.28802655"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75036848"
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                           yFract="0.49656635"
                           z3="8.47967"
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                     <bond atomRefs2="a33 a49" order="S"/>
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                     <bond atomRefs2="a35 a59" order="S"/>
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                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
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                     <bond atomRefs2="a40 a66" 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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="6.32907"
                           xFract="0.74988981"
                           y3="0.01403"
                           yFract="0.00166232"
                           z3="8.45093"
                           zFract="0.38032988"/>
                     <atom elementType="Ni"
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                           x3="2.1149"
                           xFract="0.25058057"
                           y3="4.18845"
                           yFract="0.49626185"
                           z3="4.20865"
                           zFract="0.18940819"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.10014"
                           xFract="0.24883175"
                           y3="4.21397"
                           yFract="0.49928555"
                           z3="8.46539"
                           zFract="0.38098065"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21785"
                           xFract="0.49974526"
                           y3="2.13321"
                           yFract="0.25275"
                           z3="8.49403"
                           zFract="0.38226958"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20168"
                           xFract="0.49782938"
                           y3="4.23002"
                           yFract="0.5011872"
                           z3="6.39989"
                           zFract="0.28802385"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11462"
                           xFract="0.25054739"
                           y3="6.29914"
                           yFract="0.7463436"
                           z3="6.34712"
                           zFract="0.28564896"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30657"
                           xFract="0.74722393"
                           y3="4.27061"
                           yFract="0.50599645"
                           z3="8.40033"
                           zFract="0.37805266"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31238"
                           xFract="0.74791232"
                           y3="2.13697"
                           yFract="0.2531955"
                           z3="6.38108"
                           zFract="0.28717732"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01447"
                           xFract="0.00171445"
                           y3="2.12329"
                           yFract="0.25157464"
                           z3="8.4850"
                           zFract="0.38186319"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35776"
                           xFract="0.7532891"
                           y3="6.3320"
                           yFract="0.75023697"
                           z3="6.37307"
                           zFract="0.28681683"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09779"
                           xFract="0.24855332"
                           y3="2.12138"
                           yFract="0.25134834"
                           z3="6.42962"
                           zFract="0.28936184"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11425"
                           xFract="0.25050355"
                           y3="0.00383"
                           yFract="0.00045379"
                           z3="4.22033"
                           zFract="0.18993384"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00646"
                           xFract="0.0007654"
                           y3="6.32506"
                           yFract="0.74941469"
                           z3="8.63301"
                           zFract="0.3885243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21963"
                           xFract="0.49995616"
                           y3="6.32917"
                           yFract="0.74990166"
                           z3="8.61748"
                           zFract="0.38782538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35772"
                           xFract="0.75328436"
                           y3="4.23715"
                           yFract="0.50203199"
                           z3="4.27348"
                           zFract="0.19232583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01258"
                           xFract="0.00149052"
                           y3="4.24447"
                           yFract="0.50289929"
                           z3="6.35553"
                           zFract="0.28602745"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02617"
                           xFract="0.00310071"
                           y3="6.33521"
                           yFract="0.7506173"
                           z3="4.15745"
                           zFract="0.18710396"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11654"
                           xFract="0.25077488"
                           y3="-0.01754"
                           yFract="-0.0020782"
                           z3="8.51617"
                           zFract="0.38326598"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23056"
                           xFract="0.50125118"
                           y3="6.31777"
                           yFract="0.74855095"
                           z3="4.18933"
                           zFract="0.1885387"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21679"
                           xFract="0.49961967"
                           y3="2.10579"
                           yFract="0.24950118"
                           z3="4.25421"
                           zFract="0.1914586"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0041"
                           xFract="0.00048578"
                           y3="-0.07782"
                           yFract="-0.00922038"
                           z3="6.38163"
                           zFract="0.28720207"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33337"
                           xFract="0.75039929"
                           y3="0.00659"
                           yFract="0.00078081"
                           z3="4.25577"
                           zFract="0.1915288"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21392"
                           xFract="0.49927962"
                           y3="-0.08249"
                           yFract="-0.0097737"
                           z3="6.42317"
                           zFract="0.28907156"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01093"
                           xFract="0.00129502"
                           y3="2.10615"
                           yFract="0.24954384"
                           z3="4.26252"
                           zFract="0.19183258"/>
                     <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="0.03281"
                           xFract="0.00388744"
                           y3="2.24074"
                           yFract="0.26549052"
                           z3="6.43454"
                           zFract="0.28958326"/>
                     <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="2.08918"
                           xFract="0.24753318"
                           y3="-0.09055"
                           yFract="-0.01072867"
                           z3="6.28495"
                           zFract="0.28285104"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.33045"
                           xFract="0.75005332"
                           y3="0.01778"
                           yFract="0.00210664"
                           z3="8.45414"
                           zFract="0.38047435"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11376"
                           xFract="0.2504455"
                           y3="4.19142"
                           yFract="0.49661374"
                           z3="4.21129"
                           zFract="0.189527"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09996"
                           xFract="0.24881043"
                           y3="4.21557"
                           yFract="0.49947512"
                           z3="8.47122"
                           zFract="0.38124302"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21507"
                           xFract="0.49941588"
                           y3="2.13588"
                           yFract="0.25306635"
                           z3="8.50778"
                           zFract="0.38288839"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19084"
                           xFract="0.49654502"
                           y3="4.22727"
                           yFract="0.50086137"
                           z3="6.40747"
                           zFract="0.28836499"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11328"
                           xFract="0.25038863"
                           y3="6.29524"
                           yFract="0.74588152"
                           z3="6.35225"
                           zFract="0.28587984"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30622"
                           xFract="0.74718246"
                           y3="4.27156"
                           yFract="0.506109"
                           z3="8.41104"
                           zFract="0.37853465"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31292"
                           xFract="0.7479763"
                           y3="2.13521"
                           yFract="0.25298697"
                           z3="6.38805"
                           zFract="0.287491"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01347"
                           xFract="0.00159597"
                           y3="2.12411"
                           yFract="0.2516718"
                           z3="8.48512"
                           zFract="0.38186859"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35405"
                           xFract="0.75284953"
                           y3="6.33108"
                           yFract="0.75012796"
                           z3="6.36994"
                           zFract="0.28667597"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09528"
                           xFract="0.24825592"
                           y3="2.12244"
                           yFract="0.25147393"
                           z3="6.43655"
                           zFract="0.28967372"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11374"
                           xFract="0.25044313"
                           y3="0.00143"
                           yFract="0.00016943"
                           z3="4.22508"
                           zFract="0.19014761"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00473"
                           xFract="0.00056043"
                           y3="6.33417"
                           yFract="0.75049408"
                           z3="8.63121"
                           zFract="0.38844329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21894"
                           xFract="0.49987441"
                           y3="6.33214"
                           yFract="0.75025355"
                           z3="8.6261"
                           zFract="0.38821332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35396"
                           xFract="0.75283886"
                           y3="4.23817"
                           yFract="0.50215284"
                           z3="4.27611"
                           zFract="0.19244419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01388"
                           xFract="0.00164455"
                           y3="4.24081"
                           yFract="0.50246564"
                           z3="6.35852"
                           zFract="0.28616202"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02558"
                           xFract="0.00303081"
                           y3="6.32994"
                           yFract="0.74999289"
                           z3="4.16099"
                           zFract="0.18726328"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11442"
                           xFract="0.2505237"
                           y3="-0.0121"
                           yFract="-0.00143365"
                           z3="8.51719"
                           zFract="0.38331188"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23357"
                           xFract="0.50160782"
                           y3="6.3184"
                           yFract="0.74862559"
                           z3="4.19392"
                           zFract="0.18874527"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21598"
                           xFract="0.4995237"
                           y3="2.1077"
                           yFract="0.24972749"
                           z3="4.25751"
                           zFract="0.19160711"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00121"
                           xFract="0.00014336"
                           y3="-0.08073"
                           yFract="-0.00956517"
                           z3="6.37866"
                           zFract="0.28706841"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33418"
                           xFract="0.75049526"
                           y3="0.00708"
                           yFract="0.00083886"
                           z3="4.25769"
                           zFract="0.19161521"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21752"
                           xFract="0.49970616"
                           y3="-0.0822"
                           yFract="-0.00973934"
                           z3="6.42842"
                           zFract="0.28930783"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0140"
                           xFract="0.00165877"
                           y3="2.10568"
                           yFract="0.24948815"
                           z3="4.26372"
                           zFract="0.19188659"/>
                     <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="0.03454"
                           xFract="0.00409242"
                           y3="2.2299"
                           yFract="0.26420616"
                           z3="6.43578"
                           zFract="0.28963906"/>
                     <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="2.09143"
                           xFract="0.24779976"
                           y3="-0.09051"
                           yFract="-0.01072393"
                           z3="6.29217"
                           zFract="0.28317597"/>
                     <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="-0.03666"
                           xFract="-0.0043436"
                           y3="0.09904"
                           yFract="0.0117346"
                           z3="4.22287"
                           zFract="0.19004815"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00802"
                           xFract="-0.00095024"
                           y3="-0.02004"
                           yFract="-0.00237441"
                           z3="8.50751"
                           zFract="0.38287624"/>
                     <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="2.15718"
                           xFract="0.25559005"
                           y3="2.24416"
                           yFract="0.26589573"
                           z3="4.21661"
                           zFract="0.18976643"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11209"
                           xFract="0.25024763"
                           y3="2.12141"
                           yFract="0.2513519"
                           z3="8.66031"
                           zFract="0.38975293"/>
                     <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="4.13692"
                           xFract="0.4901564"
                           y3="2.24115"
                           yFract="0.2655391"
                           z3="6.45497"
                           zFract="0.2905027"/>
                     <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="6.34478"
                           xFract="0.75175118"
                           y3="0.1295"
                           yFract="0.0153436"
                           z3="6.40624"
                           zFract="0.28830963"/>
                     <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="0.50429976"
                           y3="0.00918"
                           yFract="0.00108768"
                           z3="4.3412"
                           zFract="0.19537354"/>
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                           xFract="0.50177251"
                           y3="0.06415"
                           yFract="0.00760071"
                           z3="8.47884"
                           zFract="0.38158596"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.29239"
                           xFract="0.74554384"
                           y3="2.16122"
                           yFract="0.25606872"
                           z3="4.25984"
                           zFract="0.19171197"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33357"
                           xFract="0.75042299"
                           y3="2.15083"
                           yFract="0.25483768"
                           z3="8.50242"
                           zFract="0.38264716"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.00352"
                           xFract="-0.00041706"
                           y3="6.22211"
                           yFract="0.73721682"
                           z3="6.15494"
                           zFract="0.2770"/>
                     <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="2.30159"
                           xFract="0.27270024"
                           y3="4.28264"
                           yFract="0.5074218"
                           z3="6.41579"
                           zFract="0.28873942"/>
                     <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="0.16418"
                           xFract="0.01945261"
                           y3="4.11686"
                           yFract="0.48777962"
                           z3="4.1934"
                           zFract="0.18872187"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.01209"
                           xFract="-0.00143246"
                           y3="4.27875"
                           yFract="0.5069609"
                           z3="8.48898"
                           zFract="0.3820423"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.07181"
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                     <bond atomRefs2="a33 a76" order="S"/>
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                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" 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.21">
                  <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="6.33064"
                           xFract="0.75007583"
                           y3="0.02088"
                           yFract="0.00247393"
                           z3="8.45924"
                           zFract="0.38070387"/>
                     <atom elementType="Ni"
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                           x3="2.11472"
                           xFract="0.25055924"
                           y3="4.19461"
                           yFract="0.49699171"
                           z3="4.21324"
                           zFract="0.18961476"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09895"
                           xFract="0.24869076"
                           y3="4.21713"
                           yFract="0.49965995"
                           z3="8.47596"
                           zFract="0.38145635"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21418"
                           xFract="0.49931043"
                           y3="2.13749"
                           yFract="0.25325711"
                           z3="8.51596"
                           zFract="0.38325653"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19728"
                           xFract="0.49730806"
                           y3="4.22917"
                           yFract="0.50108649"
                           z3="6.41192"
                           zFract="0.28856526"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11297"
                           xFract="0.2503519"
                           y3="6.29551"
                           yFract="0.74591351"
                           z3="6.35649"
                           zFract="0.28607066"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30566"
                           xFract="0.74711611"
                           y3="4.27211"
                           yFract="0.50617417"
                           z3="8.41849"
                           zFract="0.37886994"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.31209"
                           xFract="0.74787796"
                           y3="2.13646"
                           yFract="0.25313507"
                           z3="6.39373"
                           zFract="0.28774662"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01267"
                           xFract="0.00150118"
                           y3="2.12495"
                           yFract="0.25177133"
                           z3="8.48757"
                           zFract="0.38197885"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35159"
                           xFract="0.75255806"
                           y3="6.32914"
                           yFract="0.7498981"
                           z3="6.36974"
                           zFract="0.28666697"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09495"
                           xFract="0.24821682"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="6.44151"
                           zFract="0.28989694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11395"
                           xFract="0.25046801"
                           y3="0.0002"
                           yFract="0.0000237"
                           z3="4.2278"
                           zFract="0.19027003"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00326"
                           xFract="0.00038626"
                           y3="6.33941"
                           yFract="0.75111493"
                           z3="8.63034"
                           zFract="0.38840414"/>
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                           id="a26"
                           x3="4.21832"
                           xFract="0.49980095"
                           y3="6.33474"
                           yFract="0.75056161"
                           z3="8.63211"
                           zFract="0.3884838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35221"
                           xFract="0.75263152"
                           y3="4.23819"
                           yFract="0.50215521"
                           z3="4.27934"
                           zFract="0.19258956"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.01324"
                           xFract="0.00156872"
                           y3="4.24008"
                           yFract="0.50237915"
                           z3="6.36032"
                           zFract="0.28624302"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02542"
                           xFract="0.00301185"
                           y3="6.32634"
                           yFract="0.74956635"
                           z3="4.16237"
                           zFract="0.18732538"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11355"
                           xFract="0.25042062"
                           y3="-0.00885"
                           yFract="-0.00104858"
                           z3="8.5175"
                           zFract="0.38332583"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.23468"
                           xFract="0.50173934"
                           y3="6.31975"
                           yFract="0.74878555"
                           z3="4.1966"
                           zFract="0.18886589"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21504"
                           xFract="0.49941232"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="4.25927"
                           zFract="0.19168632"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00061"
                           xFract="0.00007227"
                           y3="-0.08073"
                           yFract="-0.00956517"
                           z3="6.37877"
                           zFract="0.28707336"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33455"
                           xFract="0.7505391"
                           y3="0.00704"
                           yFract="0.00083412"
                           z3="4.25824"
                           zFract="0.19163996"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a14 a18" order="S"/>
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                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a15 a74" order="S"/>
                     <bond atomRefs2="a15 a80" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a60" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a59" order="S"/>
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                     <bond atomRefs2="a16 a54" order="S"/>
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                     <bond atomRefs2="a17 a43" order="S"/>
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                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="6.33012"
                           xFract="0.75001422"
                           y3="0.02189"
                           yFract="0.0025936"
                           z3="8.4633"
                           zFract="0.38088659"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11594"
                           xFract="0.25070379"
                           y3="4.19122"
                           yFract="0.49659005"
                           z3="4.21482"
                           zFract="0.18968587"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="2.09846"
                           xFract="0.2486327"
                           y3="4.21876"
                           yFract="0.49985308"
                           z3="8.4783"
                           zFract="0.38156166"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21475"
                           xFract="0.49937796"
                           y3="2.13854"
                           yFract="0.25338152"
                           z3="8.51725"
                           zFract="0.38331458"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.19789"
                           xFract="0.49738033"
                           y3="4.23039"
                           yFract="0.50123104"
                           z3="6.41515"
                           zFract="0.28871062"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="6.29743"
                           yFract="0.746141"
                           z3="6.35974"
                           zFract="0.28621692"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30537"
                           xFract="0.74708175"
                           y3="4.27327"
                           yFract="0.50631161"
                           z3="8.42126"
                           zFract="0.3789946"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.3107"
                           xFract="0.74771327"
                           y3="2.13686"
                           yFract="0.25318246"
                           z3="6.39594"
                           zFract="0.28784608"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.01268"
                           xFract="0.00150237"
                           y3="2.12573"
                           yFract="0.25186374"
                           z3="8.49088"
                           zFract="0.38212781"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.35201"
                           xFract="0.75260782"
                           y3="6.32799"
                           yFract="0.74976185"
                           z3="6.37307"
                           zFract="0.28681683"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="2.09718"
                           xFract="0.24848104"
                           y3="2.12302"
                           yFract="0.25154265"
                           z3="6.44331"
                           zFract="0.28997795"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11482"
                           xFract="0.25057109"
                           y3="0.00023"
                           yFract="0.00002725"
                           z3="4.22829"
                           zFract="0.19029208"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00239"
                           xFract="0.00028318"
                           y3="6.33993"
                           yFract="0.75117654"
                           z3="8.63116"
                           zFract="0.38844104"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21787"
                           xFract="0.49974763"
                           y3="6.33618"
                           yFract="0.75073223"
                           z3="8.63493"
                           zFract="0.38861071"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35278"
                           xFract="0.75269905"
                           y3="4.23677"
                           yFract="0.50198697"
                           z3="4.28152"
                           zFract="0.19268767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0121"
                           xFract="0.00143365"
                           y3="4.24035"
                           yFract="0.50241114"
                           z3="6.36089"
                           zFract="0.28626868"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.02548"
                           xFract="0.00301896"
                           y3="6.32587"
                           yFract="0.74951066"
                           z3="4.16226"
                           zFract="0.18732043"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11361"
                           xFract="0.25042773"
                           y3="-0.00841"
                           yFract="-0.00099645"
                           z3="8.51831"
                           zFract="0.38336229"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2339"
                           xFract="0.50164692"
                           y3="6.32085"
                           yFract="0.74891588"
                           z3="4.19719"
                           zFract="0.18889244"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21508"
                           xFract="0.49941706"
                           y3="2.10658"
                           yFract="0.24959479"
                           z3="4.2601"
                           zFract="0.19172367"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00102"
                           xFract="0.00012085"
                           y3="-0.07811"
                           yFract="-0.00925474"
                           z3="6.38168"
                           zFract="0.28720432"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33505"
                           xFract="0.75059834"
                           y3="0.00734"
                           yFract="0.00086967"
                           z3="4.25854"
                           zFract="0.19165347"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21677"
                           xFract="0.4996173"
                           y3="-0.08199"
                           yFract="-0.00971445"
                           z3="6.43489"
                           zFract="0.28959901"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01853"
                           xFract="0.0021955"
                           y3="2.10302"
                           yFract="0.24917299"
                           z3="4.26433"
                           zFract="0.19191404"/>
                     <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="0.03383"
                           xFract="0.00400829"
                           y3="2.21986"
                           yFract="0.26301659"
                           z3="6.4377"
                           zFract="0.28972547"/>
                     <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="2.09414"
                           xFract="0.24812085"
                           y3="-0.09149"
                           yFract="-0.01084005"
                           z3="6.29803"
                           zFract="0.28343969"/>
                     <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="-0.0327"
                           xFract="-0.00387441"
                           y3="0.10108"
                           yFract="0.0119763"
                           z3="4.22094"
                           zFract="0.1899613"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00708"
                           xFract="-0.00083886"
                           y3="-0.01243"
                           yFract="-0.00147275"
                           z3="8.51704"
                           zFract="0.38330513"/>
                     <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="2.16001"
                           xFract="0.25592536"
                           y3="2.24423"
                           yFract="0.26590403"
                           z3="4.22131"
                           zFract="0.18997795"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11353"
                           xFract="0.25041825"
                           y3="2.12623"
                           yFract="0.25192299"
                           z3="8.66414"
                           zFract="0.38992529"/>
                     <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="4.13811"
                           xFract="0.49029739"
                           y3="2.24421"
                           yFract="0.26590166"
                           z3="6.4663"
                           zFract="0.2910126"/>
                     <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="6.34132"
                           xFract="0.75134123"
                           y3="0.12725"
                           yFract="0.01507701"
                           z3="6.4116"
                           zFract="0.28855086"/>
                     <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="4.25569"
                           xFract="0.50422867"
                           y3="0.00456"
                           yFract="0.00054028"
                           z3="4.34747"
                           zFract="0.19565572"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.23403"
                           xFract="0.50166232"
                           y3="0.06545"
                           yFract="0.00775474"
                           z3="8.48617"
                           zFract="0.38191584"/>
                     <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="6.28975"
                           xFract="0.74523104"
                           y3="2.16497"
                           yFract="0.25651303"
                           z3="4.2649"
                           zFract="0.19193969"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33372"
                           xFract="0.75044076"
                           y3="2.15374"
                           yFract="0.25518246"
                           z3="8.51078"
                           zFract="0.3830234"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.00508"
                           xFract="-0.0006019"
                           y3="6.22453"
                           yFract="0.73750355"
                           z3="6.16121"
                           zFract="0.27728218"/>
                     <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="2.29984"
                           xFract="0.27249289"
                           y3="4.28321"
                           yFract="0.50748934"
                           z3="6.42627"
                           zFract="0.28921107"/>
                     <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="0.16447"
                           xFract="0.01948697"
                           y3="4.11306"
                           yFract="0.48732938"
                           z3="4.19899"
                           zFract="0.18897345"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.01241"
                           xFract="-0.00147038"
                           y3="4.27921"
                           yFract="0.5070154"
                           z3="8.48927"
                           zFract="0.38205536"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a69"
                           x3="2.06921"
                           xFract="0.24516706"
                           y3="6.16264"
                           yFract="0.73017062"
                           z3="4.20456"
                           zFract="0.18922412"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.18671"
                           xFract="0.25908886"
                           y3="6.34334"
                           yFract="0.75158057"
                           z3="8.48977"
                           zFract="0.38207786"/>
                     <atom elementType="O"
                           id="a71"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a72"
                           x3="4.24544"
                           xFract="0.50301422"
                           y3="6.19195"
                           yFract="0.73364336"
                           z3="6.22872"
                           zFract="0.28032043"/>
                     <atom elementType="O"
                           id="a73"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a74"
                           x3="6.10558"
                           xFract="0.72340995"
                           y3="4.13662"
                           yFract="0.49012085"
                           z3="6.36321"
                           zFract="0.28637309"/>
                     <atom elementType="O"
                           id="a75"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a76"
                           x3="4.06319"
                           xFract="0.48142062"
                           y3="4.21187"
                           yFract="0.49903673"
                           z3="4.12314"
                           zFract="0.18555986"/>
                     <atom elementType="O"
                           id="a77"
                           x3="4.19703"
                           xFract="0.49727844"
                           y3="4.19869"
                           yFract="0.49747512"
                           z3="8.50361"
                           zFract="0.38270072"/>
                     <atom elementType="O"
                           id="a78"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a79"
                           x3="6.38799"
                           xFract="0.75687085"
                           y3="6.30045"
                           yFract="0.74649882"
                           z3="4.19094"
                           zFract="0.18861116"/>
                     <atom elementType="O"
                           id="a80"
                           x3="6.25618"
                           xFract="0.74125355"
                           y3="6.36219"
                           yFract="0.75381398"
                           z3="8.45761"
                           zFract="0.38063051"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a54" order="S"/>
                     <bond atomRefs2="a1 a60" order="S"/>
                     <bond atomRefs2="a1 a57" order="S"/>
                     <bond atomRefs2="a2 a76" order="S"/>
                     <bond atomRefs2="a2 a66" order="S"/>
                     <bond atomRefs2="a2 a69" order="S"/>
                     <bond atomRefs2="a2 a63" order="S"/>
                     <bond atomRefs2="a2 a49" order="S"/>
                     <bond atomRefs2="a3 a78" order="S"/>
                     <bond atomRefs2="a3 a79" order="S"/>
                     <bond atomRefs2="a3 a73" order="S"/>
                     <bond atomRefs2="a3 a71" order="S"/>
                     <bond atomRefs2="a4 a58" order="S"/>
                     <bond atomRefs2="a4 a53" order="S"/>
                     <bond atomRefs2="a4 a51" order="S"/>
                     <bond atomRefs2="a4 a59" order="S"/>
                     <bond atomRefs2="a4 a73" order="S"/>
                     <bond atomRefs2="a5 a66" order="S"/>
                     <bond atomRefs2="a5 a65" order="S"/>
                     <bond atomRefs2="a5 a61" order="S"/>
                     <bond atomRefs2="a5 a63" order="S"/>
                     <bond atomRefs2="a5 a41" order="S"/>
                     <bond atomRefs2="a6 a64" order="S"/>
                     <bond atomRefs2="a6 a70" order="S"/>
                     <bond atomRefs2="a6 a67" order="S"/>
                     <bond atomRefs2="a6 a50" order="S"/>
                     <bond atomRefs2="a6 a77" order="S"/>
                     <bond atomRefs2="a7 a58" order="S"/>
                     <bond atomRefs2="a7 a53" order="S"/>
                     <bond atomRefs2="a7 a55" order="S"/>
                     <bond atomRefs2="a8 a52" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a60" order="S"/>
                     <bond atomRefs2="a8 a77" order="S"/>
                     <bond atomRefs2="a8 a50" order="S"/>
                     <bond atomRefs2="a9 a52" order="S"/>
                     <bond atomRefs2="a9 a74" order="S"/>
                     <bond atomRefs2="a9 a72" order="S"/>
                     <bond atomRefs2="a9 a77" order="S"/>
                     <bond atomRefs2="a9 a64" order="S"/>
                     <bond atomRefs2="a10 a76" order="S"/>
                     <bond atomRefs2="a10 a75" order="S"/>
                     <bond atomRefs2="a10 a71" order="S"/>
                     <bond atomRefs2="a10 a73" order="S"/>
                     <bond atomRefs2="a10 a51" order="S"/>
                     <bond atomRefs2="a10 a63" order="S"/>
                     <bond atomRefs2="a11 a69" order="S"/>
                     <bond atomRefs2="a11 a70" order="S"/>
                     <bond atomRefs2="a11 a64" order="S"/>
                     <bond atomRefs2="a11 a62" order="S"/>
                     <bond atomRefs2="a11 a72" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
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                     <bond atomRefs2="a14 a68" order="S"/>
                     <bond atomRefs2="a14 a63" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a61" order="S"/>
                     <bond atomRefs2="a14 a71" order="S"/>
                     <bond atomRefs2="a15 a74" order="S"/>
                     <bond atomRefs2="a15 a80" order="S"/>
                     <bond atomRefs2="a15 a77" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a60" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a59" order="S"/>
                     <bond atomRefs2="a16 a60" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a74" order="S"/>
                     <bond atomRefs2="a17 a43" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a45" order="S"/>
                     <bond atomRefs2="a17 a55" order="S"/>
                     <bond atomRefs2="a18 a61" order="S"/>
                     <bond atomRefs2="a18 a65" order="S"/>
                     <bond atomRefs2="a18 a68" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a50" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a58" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a72" order="S"/>
                     <bond atomRefs2="a23 a42" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a43" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a24 a56" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a62" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a30 a69" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a76" order="S"/>
                     <bond atomRefs2="a32 a72" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a79" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a59" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a58" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a42" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                     <bond atomRefs2="a40 a49" 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">0.008 0.008 0.003 0.004 0.004 0.007 0.005 0.004 0.002 0.007 -0.001 0.001 -0.001 0.001 0.004 0.000 0.002 0.001 0.002 0.001 0.002 0.003 -0.003 0.003 0.002 0.000 0.000 -0.004 0.004 -0.002 0.016 -0.001 -0.000 -0.001 0.003 0.003 0.001 0.001 0.000 -0.001 0.009 0.001 -0.002 -0.001 0.004 -0.001 0.003 0.001 0.003 0.010 0.006 0.011 0.014 0.006 0.006 -0.001 0.006 0.009 0.003 0.007 0.012 -0.001 0.016 0.014 0.004 0.004 0.000 0.003 0.005 0.004 0.006 0.001 0.018 -0.000 0.006 0.008 0.010 0.011 0.003 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.013 0.003 0.003 0.005 0.004 0.012 0.008 0.007 0.004 0.005 -0.000 0.001 0.000 0.002 0.005 0.003 0.002 0.003 0.001 0.002 0.003 0.003 -0.003 0.003 0.002 0.003 0.002 -0.002 0.004 -0.002 0.011 0.004 0.003 -0.004 0.003 0.006 0.004 0.001 0.004 -0.000 0.115 0.010 -0.041 -0.022 0.051 -0.027 0.023 0.020 0.032 0.150 0.040 0.187 0.177 0.097 0.081 -0.040 0.061 0.128 0.015 0.092 0.160 0.016 0.175 0.165 0.062 -0.021 -0.046 0.058 0.073 0.008 0.051 0.000 0.161 -0.041 0.105 0.054 0.190 0.171 0.002 -0.085</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.470 0.883 1.441 1.521 1.393 1.482 1.471 1.326 0.693 1.163 -0.000 0.000 -0.000 0.001 0.001 0.002 0.001 0.001 -0.000 0.000 -0.385 -0.398 0.517 -0.339 -0.177 -0.215 -0.367 0.487 -0.418 0.518 0.007 0.014 0.008 -0.006 -0.000 0.011 0.010 -0.001 0.006 0.002 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">1.490 0.894 1.447 1.530 1.401 1.501 1.484 1.338 0.698 1.175 -0.001 0.003 -0.001 0.004 0.011 0.005 0.005 0.005 0.003 0.003 -0.379 -0.393 0.512 -0.333 -0.174 -0.212 -0.365 0.480 -0.410 0.513 0.034 0.016 0.010 -0.011 0.006 0.020 0.014 0.000 0.011 0.001 0.124 0.011 -0.044 -0.023 0.055 -0.028 0.026 0.021 0.034 0.160 0.046 0.198 0.191 0.103 0.087 -0.042 0.068 0.137 0.018 0.099 0.172 0.015 0.190 0.179 0.066 -0.017 -0.045 0.061 0.077 0.013 0.057 0.001 0.179 -0.042 0.111 0.061 0.201 0.183 0.005 -0.083</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.305</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.534</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.121</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.960</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.40923722</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-421.39927576</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-421.40425649</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6368</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2471558E-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="6.33012"
                        xFract="0.75001422"
                        y3="0.02189"
                        yFract="0.0025936"
                        z3="8.4633"
                        zFract="0.38088659"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.11594"
                        xFract="0.25070379"
                        y3="4.19122"
                        yFract="0.49659005"
                        z3="4.21482"
                        zFract="0.18968587"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="2.09846"
                        xFract="0.2486327"
                        y3="4.21876"
                        yFract="0.49985308"
                        z3="8.4783"
                        zFract="0.38156166"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="4.21475"
                        xFract="0.49937796"
                        y3="2.13854"
                        yFract="0.25338152"
                        z3="8.51725"
                        zFract="0.38331458"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.19789"
                        xFract="0.49738033"
                        y3="4.23039"
                        yFract="0.50123104"
                        z3="6.41515"
                        zFract="0.28871062"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="2.11344"
                        xFract="0.25040758"
                        y3="6.29743"
                        yFract="0.746141"
                        z3="6.35974"
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                  <bond atomRefs2="a27 a73" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a71" order="S"/>
                  <bond atomRefs2="a28 a75" order="S"/>
                  <bond atomRefs2="a28 a78" order="S"/>
                  <bond atomRefs2="a28 a68" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a62" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a30 a69" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a32 a79" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a63" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a75" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a68" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a48" order="S"/>
                  <bond atomRefs2="a39 a75" order="S"/>
                  <bond atomRefs2="a40 a66" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
