<?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">2023-12-20T03:25:49.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        zFract="0.0000"/>
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                        xFract="0.0000"
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                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
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                        z3="4.2198002"
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                        xFract="0.5000"
                        y3="0.0000"
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                        z3="6.32958876"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.28485998"/>
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                        id="a12"
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.28485998"/>
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                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
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                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a19"
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a20"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.37981999"/>
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                        id="a23"
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                        z3="2.109789"
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                        id="a24"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
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                        id="a26"
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
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                        id="a27"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a28"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a29"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a80" order="S"/>
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                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
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                  <bond atomRefs2="a39 a69" order="S"/>
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                  <bond atomRefs2="a40 a59" order="S"/>
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                  <bond atomRefs2="a40 a76" 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>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a4"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           id="a8"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="6.32959"
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                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="4.2198"
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                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
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                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
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                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a22 a62" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
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                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
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                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a76" 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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00031"
                           xFract="-0.00003673"
                           y3="2.11047"
                           yFract="0.25005569"
                           z3="4.20818"
                           zFract="0.18938704"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0071"
                           xFract="0.00084123"
                           y3="2.11759"
                           yFract="0.25089929"
                           z3="8.42851"
                           zFract="0.37932088"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10715"
                           xFract="0.24966232"
                           y3="-0.0027"
                           yFract="-0.00031991"
                           z3="4.23123"
                           zFract="0.19042439"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21808"
                           xFract="0.49977251"
                           y3="-0.00243"
                           yFract="-0.00028791"
                           z3="6.3312"
                           zFract="0.28493249"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21897"
                           xFract="0.49987796"
                           y3="6.32889"
                           yFract="0.74986848"
                           z3="4.21935"
                           zFract="0.18988974"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="2.10969"
                           yFract="0.24996327"
                           z3="6.32976"
                           zFract="0.28486769"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10815"
                           xFract="0.24978081"
                           y3="2.1174"
                           yFract="0.25087678"
                           z3="6.33384"
                           zFract="0.28505131"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10683"
                           xFract="0.24962441"
                           y3="6.32292"
                           yFract="0.74916114"
                           z3="6.33476"
                           zFract="0.28509271"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33612"
                           xFract="0.75072512"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="8.42608"
                           zFract="0.37921152"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32827"
                           xFract="0.74979502"
                           y3="4.2204"
                           yFract="0.50004739"
                           z3="4.21712"
                           zFract="0.18978938"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00211"
                           xFract="-0.00025"
                           y3="-0.00075"
                           yFract="-0.00008886"
                           z3="6.32961"
                           zFract="0.28486094"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33315"
                           xFract="0.75037322"
                           y3="6.33199"
                           yFract="0.75023578"
                           z3="6.33277"
                           zFract="0.28500315"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21291"
                           xFract="0.49915995"
                           y3="4.21935"
                           yFract="0.49992299"
                           z3="6.33718"
                           zFract="0.28520162"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1040"
                           xFract="0.2492891"
                           y3="-0.0038"
                           yFract="-0.00045024"
                           z3="8.43443"
                           zFract="0.37958731"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00553"
                           xFract="0.00065521"
                           y3="6.3266"
                           yFract="0.74959716"
                           z3="8.47602"
                           zFract="0.38145905"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00638"
                           xFract="0.00075592"
                           y3="4.22199"
                           yFract="0.50023578"
                           z3="6.34677"
                           zFract="0.28563321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10456"
                           xFract="0.24935545"
                           y3="4.22163"
                           yFract="0.50019313"
                           z3="8.47916"
                           zFract="0.38160036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21448"
                           xFract="0.49934597"
                           y3="2.11682"
                           yFract="0.25080806"
                           z3="8.4432"
                           zFract="0.379982"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21295"
                           xFract="0.49916469"
                           y3="6.32341"
                           yFract="0.74921919"
                           z3="8.44812"
                           zFract="0.38020342"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11125"
                           xFract="0.2501481"
                           y3="4.22213"
                           yFract="0.50025237"
                           z3="4.22404"
                           zFract="0.19010081"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3360"
                           xFract="0.7507109"
                           y3="4.22231"
                           yFract="0.5002737"
                           z3="8.44422"
                           zFract="0.3800279"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32922"
                           xFract="0.74990758"
                           y3="-0.00119"
                           yFract="-0.000141"
                           z3="4.22927"
                           zFract="0.19033618"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00343"
                           xFract="0.0004064"
                           y3="6.33223"
                           yFract="0.75026422"
                           z3="4.22969"
                           zFract="0.19035509"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21758"
                           xFract="0.49971327"
                           y3="2.10798"
                           yFract="0.24976066"
                           z3="4.21511"
                           zFract="0.18969892"/>
                     <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="-0.00471"
                           xFract="-0.00055806"
                           y3="2.10383"
                           yFract="0.24926896"
                           z3="6.33934"
                           zFract="0.28529883"/>
                     <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="2.10406"
                           xFract="0.24929621"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="6.33069"
                           zFract="0.28490954"/>
                     <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="0.01473"
                           xFract="0.00174526"
                           y3="0.0154"
                           yFract="0.00182464"
                           z3="4.23465"
                           zFract="0.19057831"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00027"
                           xFract="-0.00003199"
                           y3="0.01496"
                           yFract="0.00177251"
                           z3="8.44293"
                           zFract="0.37996985"/>
                     <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="2.09342"
                           xFract="0.24803555"
                           y3="2.08982"
                           yFract="0.247609"
                           z3="4.21175"
                           zFract="0.1895477"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0917"
                           xFract="0.24783175"
                           y3="2.09207"
                           yFract="0.24787559"
                           z3="8.44308"
                           zFract="0.3799766"/>
                     <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="4.21733"
                           xFract="0.49968365"
                           y3="2.11326"
                           yFract="0.25038626"
                           z3="6.32397"
                           zFract="0.28460711"/>
                     <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="6.33408"
                           xFract="0.75048341"
                           y3="-0.00254"
                           yFract="-0.00030095"
                           z3="6.34485"
                           zFract="0.2855468"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.20574"
                           xFract="0.49831043"
                           y3="-0.01629"
                           yFract="-0.00193009"
                           z3="4.2326"
                           zFract="0.19048605"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22097"
                           xFract="0.50011493"
                           y3="0.00441"
                           yFract="0.00052251"
                           z3="8.46105"
                           zFract="0.38078533"/>
                     <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="6.34533"
                           xFract="0.75181635"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="4.21214"
                           zFract="0.18956526"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34923"
                           xFract="0.75227844"
                           y3="2.10229"
                           yFract="0.24908649"
                           z3="8.45104"
                           zFract="0.38033483"/>
                     <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="-0.00283"
                           xFract="-0.00033531"
                           y3="6.34377"
                           yFract="0.75163152"
                           z3="6.2851"
                           zFract="0.28285779"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.4">
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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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                           z3="4.20567"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.74984005"
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                           yFract="0.24995616"
                           z3="6.3298"
                           zFract="0.28486949"/>
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                           xFract="0.24973341"
                           y3="2.1190"
                           yFract="0.25106635"
                           z3="6.33476"
                           zFract="0.28509271"/>
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                           y3="6.32138"
                           yFract="0.74897867"
                           z3="6.33587"
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="0.00002"
                           yFract="0.00000237"
                           z3="8.42316"
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                           xFract="0.74975118"
                           y3="4.22049"
                           yFract="0.50005806"
                           z3="4.21654"
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                           xFract="-0.00030332"
                           y3="-0.00091"
                           yFract="-0.00010782"
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                           xFract="0.75045379"
                           y3="6.33242"
                           yFract="0.75028673"
                           z3="6.33346"
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                           xFract="0.49897867"
                           y3="4.21921"
                           yFract="0.4999064"
                           z3="6.33882"
                           zFract="0.28527543"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           y3="-0.00462"
                           yFract="-0.00054739"
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                           zFract="0.3795369"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.74950948"
                           z3="8.48389"
                           zFract="0.38181323"/>
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                           y3="6.3300"
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                           zFract="0.09495005"/>
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                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.50028673"
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                           yFract="0.5002346"
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00052"
                           xFract="-0.00006161"
                           y3="2.11078"
                           yFract="0.25009242"
                           z3="4.20064"
                           zFract="0.1890477"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01171"
                           xFract="0.00138744"
                           y3="2.12252"
                           yFract="0.25148341"
                           z3="8.42131"
                           zFract="0.37899685"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1053"
                           xFract="0.24944313"
                           y3="-0.00446"
                           yFract="-0.00052844"
                           z3="4.23865"
                           zFract="0.19075833"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21683"
                           xFract="0.49962441"
                           y3="-0.0040"
                           yFract="-0.00047393"
                           z3="6.33225"
                           zFract="0.28497975"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21831"
                           xFract="0.49979976"
                           y3="6.32817"
                           yFract="0.74978318"
                           z3="4.21906"
                           zFract="0.18987669"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34037"
                           xFract="0.75122867"
                           y3="2.1095"
                           yFract="0.24994076"
                           z3="6.32988"
                           zFract="0.28487309"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="2.12221"
                           yFract="0.25144668"
                           z3="6.3366"
                           zFract="0.28517552"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10477"
                           xFract="0.24938033"
                           y3="6.31832"
                           yFract="0.74861611"
                           z3="6.33811"
                           zFract="0.28524347"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34009"
                           xFract="0.7511955"
                           y3="0.00002"
                           yFract="0.00000237"
                           z3="8.41731"
                           zFract="0.37881683"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32715"
                           xFract="0.74966232"
                           y3="4.22066"
                           yFract="0.5000782"
                           z3="4.21537"
                           zFract="0.18971062"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00347"
                           xFract="-0.00041114"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="6.32963"
                           zFract="0.28486184"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33519"
                           xFract="0.75061493"
                           y3="6.33328"
                           yFract="0.75038863"
                           z3="6.33484"
                           zFract="0.28509631"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20831"
                           xFract="0.49861493"
                           y3="4.21893"
                           yFract="0.49987322"
                           z3="6.3421"
                           zFract="0.28542304"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.1001"
                           xFract="0.24882701"
                           y3="-0.00626"
                           yFract="-0.00074171"
                           z3="8.43107"
                           zFract="0.37943609"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00912"
                           xFract="0.00108057"
                           y3="6.32439"
                           yFract="0.74933531"
                           z3="8.49964"
                           zFract="0.38252205"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="4.22328"
                           yFract="0.50038863"
                           z3="6.35792"
                           zFract="0.28613501"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10102"
                           xFract="0.24893602"
                           y3="4.22268"
                           yFract="0.50031754"
                           z3="8.50483"
                           zFract="0.38275563"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2109"
                           xFract="0.4989218"
                           y3="2.12124"
                           yFract="0.25133175"
                           z3="8.44554"
                           zFract="0.38008731"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20838"
                           xFract="0.49862322"
                           y3="6.31913"
                           yFract="0.74871209"
                           z3="8.45365"
                           zFract="0.3804523"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11207"
                           xFract="0.25024526"
                           y3="4.22352"
                           yFract="0.50041706"
                           z3="4.22679"
                           zFract="0.19022457"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33989"
                           xFract="0.7511718"
                           y3="4.22381"
                           yFract="0.50045142"
                           z3="8.44722"
                           zFract="0.38016292"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32872"
                           xFract="0.74984834"
                           y3="-0.00196"
                           yFract="-0.00023223"
                           z3="4.23541"
                           zFract="0.19061251"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00565"
                           xFract="0.00066943"
                           y3="6.33368"
                           yFract="0.75043602"
                           z3="4.23611"
                           zFract="0.19064401"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21601"
                           xFract="0.49952725"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="4.21206"
                           zFract="0.18956166"/>
                     <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="-0.00777"
                           xFract="-0.00092062"
                           y3="2.09983"
                           yFract="0.24879502"
                           z3="6.34567"
                           zFract="0.28558371"/>
                     <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="2.10021"
                           xFract="0.24884005"
                           y3="0.00711"
                           yFract="0.00084242"
                           z3="6.3314"
                           zFract="0.28494149"/>
                     <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="0.02428"
                           xFract="0.00287678"
                           y3="0.02539"
                           yFract="0.00300829"
                           z3="4.24429"
                           zFract="0.19101215"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00044"
                           xFract="-0.00005213"
                           y3="0.02467"
                           yFract="0.00292299"
                           z3="8.44508"
                           zFract="0.38006661"/>
                     <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="2.08267"
                           xFract="0.24676185"
                           y3="2.07673"
                           yFract="0.24605806"
                           z3="4.20653"
                           zFract="0.18931278"/>
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                           id="a50"
                           x3="2.07983"
                           xFract="0.24642536"
                           y3="2.08044"
                           yFract="0.24649763"
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                           zFract="0.38007786"/>
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                           xFract="0.5000"
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                           zFract="0.09495005"/>
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                           zFract="0.28444329"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74726185"
                           y3="6.30921"
                           yFract="0.74753673"
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                           xFract="0.75053673"
                           y3="6.34788"
                           yFract="0.75211848"
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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
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                     <bond atomRefs2="a40 a76" 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.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="-0.00079"
                           xFract="-0.0000936"
                           y3="2.11118"
                           yFract="0.25013981"
                           z3="4.19059"
                           zFract="0.18859541"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01786"
                           xFract="0.00211611"
                           y3="2.12909"
                           yFract="0.25226185"
                           z3="8.41171"
                           zFract="0.37856481"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10283"
                           xFract="0.24915047"
                           y3="-0.00679"
                           yFract="-0.0008045"
                           z3="4.24854"
                           zFract="0.19120342"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21517"
                           xFract="0.49942773"
                           y3="-0.0061"
                           yFract="-0.00072275"
                           z3="6.33364"
                           zFract="0.2850423"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21742"
                           xFract="0.49969431"
                           y3="6.32721"
                           yFract="0.74966943"
                           z3="4.21868"
                           zFract="0.18985959"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34581"
                           xFract="0.75187322"
                           y3="2.10923"
                           yFract="0.24990877"
                           z3="6.33003"
                           zFract="0.28487984"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.10536"
                           xFract="0.24945024"
                           y3="2.12861"
                           yFract="0.25220498"
                           z3="6.34028"
                           zFract="0.28534113"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10203"
                           xFract="0.24905569"
                           y3="6.31219"
                           yFract="0.74788981"
                           z3="6.34258"
                           zFract="0.28544464"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34538"
                           xFract="0.75182227"
                           y3="0.00004"
                           yFract="0.00000474"
                           z3="8.40561"
                           zFract="0.37829028"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32565"
                           xFract="0.7494846"
                           y3="4.22101"
                           yFract="0.50011967"
                           z3="4.21305"
                           zFract="0.18960621"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00529"
                           xFract="-0.00062678"
                           y3="-0.00188"
                           yFract="-0.00022275"
                           z3="6.32965"
                           zFract="0.28486274"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33791"
                           xFract="0.7509372"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="6.33759"
                           zFract="0.28522007"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20218"
                           xFract="0.49788863"
                           y3="4.21837"
                           yFract="0.49980687"
                           z3="6.34866"
                           zFract="0.28571827"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09491"
                           xFract="0.24821209"
                           y3="-0.00954"
                           yFract="-0.00113033"
                           z3="8.4266"
                           zFract="0.37923492"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01391"
                           xFract="0.0016481"
                           y3="6.32144"
                           yFract="0.74898578"
                           z3="8.53115"
                           zFract="0.38394014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01605"
                           xFract="0.00190166"
                           y3="4.22499"
                           yFract="0.50059123"
                           z3="6.37278"
                           zFract="0.28680378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09631"
                           xFract="0.24837796"
                           y3="4.22409"
                           yFract="0.5004846"
                           z3="8.53906"
                           zFract="0.38429613"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20613"
                           xFract="0.49835664"
                           y3="2.12713"
                           yFract="0.25202962"
                           z3="8.44865"
                           zFract="0.38022727"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20228"
                           xFract="0.49790047"
                           y3="6.31342"
                           yFract="0.74803555"
                           z3="8.46102"
                           zFract="0.38078398"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11315"
                           xFract="0.25037322"
                           y3="4.22536"
                           yFract="0.50063507"
                           z3="4.23045"
                           zFract="0.19038929"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34509"
                           xFract="0.75178791"
                           y3="4.2258"
                           yFract="0.5006872"
                           z3="8.45122"
                           zFract="0.38034293"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32805"
                           xFract="0.74976896"
                           y3="-0.00299"
                           yFract="-0.00035427"
                           z3="4.2436"
                           zFract="0.1909811"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00861"
                           xFract="0.00102014"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="4.24467"
                           zFract="0.19102925"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21392"
                           xFract="0.49927962"
                           y3="2.10493"
                           yFract="0.24939929"
                           z3="4.2080"
                           zFract="0.18937894"/>
                     <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="-0.01184"
                           xFract="-0.00140284"
                           y3="2.09449"
                           yFract="0.24816232"
                           z3="6.35411"
                           zFract="0.28596355"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
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                     <bond atomRefs2="a22 a67" order="S"/>
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                     <bond atomRefs2="a24 a68" order="S"/>
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                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
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                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
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                     <bond atomRefs2="a28 a76" order="S"/>
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                     <bond atomRefs2="a29 a78" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00209"
                           xFract="-0.00024763"
                           y3="2.11899"
                           yFract="0.25106517"
                           z3="4.19277"
                           zFract="0.18869352"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01163"
                           xFract="0.00137796"
                           y3="2.11665"
                           yFract="0.25078791"
                           z3="8.41572"
                           zFract="0.37874527"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10139"
                           xFract="0.24897986"
                           y3="-0.00653"
                           yFract="-0.0007737"
                           z3="4.25587"
                           zFract="0.1915333"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21122"
                           xFract="0.49895972"
                           y3="-0.00812"
                           yFract="-0.00096209"
                           z3="6.34552"
                           zFract="0.28557696"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="6.32159"
                           yFract="0.74900355"
                           z3="4.21968"
                           zFract="0.18990459"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34691"
                           xFract="0.75200355"
                           y3="2.11837"
                           yFract="0.25099171"
                           z3="6.33026"
                           zFract="0.28489019"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.09887"
                           xFract="0.24868128"
                           y3="2.12829"
                           yFract="0.25216706"
                           z3="6.33417"
                           zFract="0.28506616"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09869"
                           xFract="0.24865995"
                           y3="6.31172"
                           yFract="0.74783412"
                           z3="6.33724"
                           zFract="0.28520432"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34442"
                           xFract="0.75170853"
                           y3="0.00451"
                           yFract="0.00053436"
                           z3="8.41576"
                           zFract="0.37874707"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32675"
                           xFract="0.74961493"
                           y3="4.22544"
                           yFract="0.50064455"
                           z3="4.21494"
                           zFract="0.18969127"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00194"
                           xFract="-0.00022986"
                           y3="0.00026"
                           yFract="0.00003081"
                           z3="6.33617"
                           zFract="0.28515617"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33925"
                           xFract="0.75109597"
                           y3="6.32434"
                           yFract="0.74932938"
                           z3="6.33599"
                           zFract="0.28514806"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.21081"
                           xFract="0.49891114"
                           y3="4.21974"
                           yFract="0.49996919"
                           z3="6.34247"
                           zFract="0.28543969"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09484"
                           xFract="0.24820379"
                           y3="-0.00486"
                           yFract="-0.00057583"
                           z3="8.42905"
                           zFract="0.37934518"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01016"
                           xFract="0.00120379"
                           y3="6.32816"
                           yFract="0.74978199"
                           z3="8.53341"
                           zFract="0.38404185"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.00899"
                           xFract="0.00106517"
                           y3="4.22826"
                           yFract="0.50097867"
                           z3="6.36052"
                           zFract="0.28625203"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09315"
                           xFract="0.24800355"
                           y3="4.22244"
                           yFract="0.5002891"
                           z3="8.54404"
                           zFract="0.38452025"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.20973"
                           xFract="0.49878318"
                           y3="2.11865"
                           yFract="0.25102488"
                           z3="8.45011"
                           zFract="0.38029298"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20673"
                           xFract="0.49842773"
                           y3="6.32141"
                           yFract="0.74898223"
                           z3="8.46102"
                           zFract="0.38078398"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11164"
                           xFract="0.25019431"
                           y3="4.22635"
                           yFract="0.50075237"
                           z3="4.21527"
                           zFract="0.18970612"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34506"
                           xFract="0.75178436"
                           y3="4.2245"
                           yFract="0.50053318"
                           z3="8.44386"
                           zFract="0.3800117"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32783"
                           xFract="0.74974289"
                           y3="-0.00551"
                           yFract="-0.00065284"
                           z3="4.24776"
                           zFract="0.19116832"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00619"
                           xFract="0.00073341"
                           y3="6.32986"
                           yFract="0.74998341"
                           z3="4.2278"
                           zFract="0.19027003"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21362"
                           xFract="0.49924408"
                           y3="2.10823"
                           yFract="0.24979028"
                           z3="4.20971"
                           zFract="0.1894559"/>
                     <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="-0.01253"
                           xFract="-0.0014846"
                           y3="2.08637"
                           yFract="0.24720024"
                           z3="6.35455"
                           zFract="0.28598335"/>
                     <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="2.10074"
                           xFract="0.24890284"
                           y3="0.00964"
                           yFract="0.00114218"
                           z3="6.33746"
                           zFract="0.28521422"/>
                     <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="0.0289"
                           xFract="0.00342417"
                           y3="0.0420"
                           yFract="0.0049763"
                           z3="4.24797"
                           zFract="0.19117777"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00198"
                           xFract="0.0002346"
                           y3="0.03874"
                           yFract="0.00459005"
                           z3="8.4479"
                           zFract="0.38019352"/>
                     <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="2.07185"
                           xFract="0.24547986"
                           y3="2.05801"
                           yFract="0.24384005"
                           z3="4.19373"
                           zFract="0.18873672"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0626"
                           xFract="0.24438389"
                           y3="2.08831"
                           yFract="0.24743009"
                           z3="8.44982"
                           zFract="0.38027993"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21396"
                           xFract="0.49928436"
                           y3="2.11229"
                           yFract="0.25027133"
                           z3="6.31599"
                           zFract="0.28424797"/>
                     <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="6.33641"
                           xFract="0.75075948"
                           y3="-0.00468"
                           yFract="-0.0005545"
                           z3="6.35805"
                           zFract="0.28614086"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.19084"
                           xFract="0.49654502"
                           y3="-0.03492"
                           yFract="-0.00413744"
                           z3="4.25277"
                           zFract="0.19139379"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22077"
                           xFract="0.50009123"
                           y3="0.01428"
                           yFract="0.00169194"
                           z3="8.49467"
                           zFract="0.38229838"/>
                     <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="6.36151"
                           xFract="0.75373341"
                           y3="2.12611"
                           yFract="0.25190877"
                           z3="4.20005"
                           zFract="0.18902115"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3828"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.25263033"
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                           yFract="0.50009005"
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                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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.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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00727"
                           xFract="-0.00086137"
                           y3="2.12418"
                           yFract="0.25168009"
                           z3="4.18842"
                           zFract="0.18849775"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0108"
                           xFract="0.00127962"
                           y3="2.10928"
                           yFract="0.24991469"
                           z3="8.42238"
                           zFract="0.379045"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09812"
                           xFract="0.24859242"
                           y3="-0.00522"
                           yFract="-0.00061848"
                           z3="4.27192"
                           zFract="0.19225563"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20953"
                           xFract="0.49875948"
                           y3="-0.00927"
                           yFract="-0.00109834"
                           z3="6.36251"
                           zFract="0.28634158"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2214"
                           xFract="0.50016588"
                           y3="6.3212"
                           yFract="0.74895735"
                           z3="4.22334"
                           zFract="0.19006931"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34926"
                           xFract="0.75228199"
                           y3="2.12072"
                           yFract="0.25127014"
                           z3="6.32724"
                           zFract="0.28475428"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.08749"
                           xFract="0.24733294"
                           y3="2.14126"
                           yFract="0.25370379"
                           z3="6.32631"
                           zFract="0.28471242"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08877"
                           xFract="0.2474846"
                           y3="6.29906"
                           yFract="0.74633412"
                           z3="6.33488"
                           zFract="0.28509811"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34878"
                           xFract="0.75222512"
                           y3="0.01184"
                           yFract="0.00140284"
                           z3="8.42011"
                           zFract="0.37894284"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32656"
                           xFract="0.74959242"
                           y3="4.22836"
                           yFract="0.50099052"
                           z3="4.21074"
                           zFract="0.18950225"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00326"
                           xFract="-0.00038626"
                           y3="0.00034"
                           yFract="0.00004028"
                           z3="6.34172"
                           zFract="0.28540594"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34812"
                           xFract="0.75214692"
                           y3="6.31918"
                           yFract="0.74871801"
                           z3="6.34029"
                           zFract="0.28534158"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20828"
                           xFract="0.49861137"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="6.34331"
                           zFract="0.2854775"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.09008"
                           xFract="0.24763981"
                           y3="0.00054"
                           yFract="0.00006398"
                           z3="8.43398"
                           zFract="0.37956706"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00919"
                           xFract="0.00108886"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="8.56792"
                           zFract="0.38559496"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01225"
                           xFract="0.00145142"
                           y3="4.23691"
                           yFract="0.50200355"
                           z3="6.35799"
                           zFract="0.28613816"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08539"
                           xFract="0.24708412"
                           y3="4.21891"
                           yFract="0.49987085"
                           z3="8.58635"
                           zFract="0.38642439"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21095"
                           xFract="0.49892773"
                           y3="2.11508"
                           yFract="0.2506019"
                           z3="8.45273"
                           zFract="0.38041089"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20864"
                           xFract="0.49865403"
                           y3="6.32619"
                           yFract="0.74954858"
                           z3="8.46872"
                           zFract="0.38113051"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1115"
                           xFract="0.25017773"
                           y3="4.22909"
                           yFract="0.50107701"
                           z3="4.1997"
                           zFract="0.1890054"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35328"
                           xFract="0.75275829"
                           y3="4.22396"
                           yFract="0.50046919"
                           z3="8.44148"
                           zFract="0.37990459"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32487"
                           xFract="0.74939218"
                           y3="-0.00682"
                           yFract="-0.00080806"
                           z3="4.26389"
                           zFract="0.19189424"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00542"
                           xFract="0.00064218"
                           y3="6.32883"
                           yFract="0.74986137"
                           z3="4.21196"
                           zFract="0.18955716"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21188"
                           xFract="0.49903791"
                           y3="2.10585"
                           yFract="0.24950829"
                           z3="4.21035"
                           zFract="0.1894847"/>
                     <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="-0.0150"
                           xFract="-0.00177725"
                           y3="2.07127"
                           yFract="0.24541114"
                           z3="6.35777"
                           zFract="0.28612826"/>
                     <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="2.10512"
                           xFract="0.2494218"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="6.3576"
                           zFract="0.28612061"/>
                     <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="0.02686"
                           xFract="0.00318246"
                           y3="0.05691"
                           yFract="0.00674289"
                           z3="4.24041"
                           zFract="0.19083753"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0055"
                           xFract="0.00065166"
                           y3="0.0519"
                           yFract="0.00614929"
                           z3="8.45647"
                           zFract="0.38057921"/>
                     <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="2.06841"
                           xFract="0.24507227"
                           y3="2.04424"
                           yFract="0.24220853"
                           z3="4.18049"
                           zFract="0.18814086"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04747"
                           xFract="0.24259123"
                           y3="2.11499"
                           yFract="0.25059123"
                           z3="8.45506"
                           zFract="0.38051575"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                           xFract="0.49920261"
                           y3="2.1062"
                           yFract="0.24954976"
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                           zFract="0.28437219"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75000948"
                           y3="-0.00262"
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                           zFract="0.28648335"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49972393"
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                           xFract="0.75851659"
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                           xFract="-0.00469313"
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                           xFract="0.5000"
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                           yFract="0.49773697"
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                           yFract="0.7500"
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                     <bond atomRefs2="a30 a46" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
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                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
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                     <bond atomRefs2="a40 a56" order="S"/>
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                     <bond atomRefs2="a40 a76" 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.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.0110"
                           xFract="-0.00130332"
                           y3="2.12115"
                           yFract="0.25132109"
                           z3="4.18849"
                           zFract="0.1885009"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01226"
                           xFract="0.00145261"
                           y3="2.11019"
                           yFract="0.25002251"
                           z3="8.43142"
                           zFract="0.37945185"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09794"
                           xFract="0.24857109"
                           y3="-0.0026"
                           yFract="-0.00030806"
                           z3="4.27405"
                           zFract="0.19235149"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.21297"
                           xFract="0.49916706"
                           y3="-0.00696"
                           yFract="-0.00082464"
                           z3="6.36658"
                           zFract="0.28652475"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21988"
                           xFract="0.49998578"
                           y3="6.32722"
                           yFract="0.74967062"
                           z3="4.22629"
                           zFract="0.19020207"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34689"
                           xFract="0.75200118"
                           y3="2.1139"
                           yFract="0.25046209"
                           z3="6.32384"
                           zFract="0.28460126"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.08368"
                           xFract="0.24688152"
                           y3="2.15044"
                           yFract="0.25479147"
                           z3="6.32217"
                           zFract="0.2845261"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08397"
                           xFract="0.24691588"
                           y3="6.29082"
                           yFract="0.74535782"
                           z3="6.33498"
                           zFract="0.28510261"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35065"
                           xFract="0.75244668"
                           y3="0.01465"
                           yFract="0.00173578"
                           z3="8.42189"
                           zFract="0.37902295"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32623"
                           xFract="0.74955332"
                           y3="4.22654"
                           yFract="0.50077488"
                           z3="4.20611"
                           zFract="0.18929388"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00683"
                           xFract="-0.00080924"
                           y3="-0.00136"
                           yFract="-0.00016114"
                           z3="6.34065"
                           zFract="0.28535779"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35391"
                           xFract="0.75283294"
                           y3="6.32376"
                           yFract="0.74926066"
                           z3="6.34444"
                           zFract="0.28552835"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20097"
                           xFract="0.49774526"
                           y3="4.21609"
                           yFract="0.49953673"
                           z3="6.34615"
                           zFract="0.28560531"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08878"
                           xFract="0.24748578"
                           y3="0.00339"
                           yFract="0.00040166"
                           z3="8.43944"
                           zFract="0.37981278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00885"
                           xFract="0.00104858"
                           y3="6.33702"
                           yFract="0.75083175"
                           z3="8.57951"
                           zFract="0.38611656"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01912"
                           xFract="0.0022654"
                           y3="4.24117"
                           yFract="0.50250829"
                           z3="6.35809"
                           zFract="0.28614266"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08391"
                           xFract="0.24690877"
                           y3="4.2161"
                           yFract="0.49953791"
                           z3="8.60122"
                           zFract="0.38709361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21169"
                           xFract="0.4990154"
                           y3="2.11623"
                           yFract="0.25073815"
                           z3="8.4518"
                           zFract="0.38036904"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21009"
                           xFract="0.49882583"
                           y3="6.32665"
                           yFract="0.74960308"
                           z3="8.47159"
                           zFract="0.38125968"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11218"
                           xFract="0.25025829"
                           y3="4.22963"
                           yFract="0.501141"
                           z3="4.19708"
                           zFract="0.18888749"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.35816"
                           xFract="0.75333649"
                           y3="4.22342"
                           yFract="0.50040521"
                           z3="8.44395"
                           zFract="0.38001575"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.32256"
                           xFract="0.74911848"
                           y3="-0.00487"
                           yFract="-0.00057701"
                           z3="4.27048"
                           zFract="0.19219082"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="6.33239"
                           yFract="0.75028318"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21182"
                           xFract="0.49903081"
                           y3="2.10123"
                           yFract="0.2489609"
                           z3="4.21195"
                           zFract="0.18955671"/>
                     <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="-0.01408"
                           xFract="-0.00166825"
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                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
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                     <bond atomRefs2="a26 a69" order="S"/>
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                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
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                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.01235"
                           xFract="-0.00146327"
                           y3="2.1279"
                           yFract="0.25212085"
                           z3="4.19386"
                           zFract="0.18874257"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01705"
                           xFract="0.00202014"
                           y3="2.12181"
                           yFract="0.25139929"
                           z3="8.43965"
                           zFract="0.37982223"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09882"
                           xFract="0.24867536"
                           y3="-0.00069"
                           yFract="-0.00008175"
                           z3="4.28217"
                           zFract="0.19271692"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.19984"
                           xFract="0.49761137"
                           y3="-0.00868"
                           yFract="-0.00102844"
                           z3="6.38412"
                           zFract="0.28731413"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22189"
                           xFract="0.50022393"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="4.23946"
                           zFract="0.19079478"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34955"
                           xFract="0.75231635"
                           y3="2.12558"
                           yFract="0.25184597"
                           z3="6.33182"
                           zFract="0.2849604"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07385"
                           xFract="0.24571682"
                           y3="2.14966"
                           yFract="0.25469905"
                           z3="6.32329"
                           zFract="0.28457651"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08061"
                           xFract="0.24651777"
                           y3="6.29296"
                           yFract="0.74561137"
                           z3="6.3481"
                           zFract="0.28569307"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35214"
                           xFract="0.75262322"
                           y3="0.02178"
                           yFract="0.00258057"
                           z3="8.44503"
                           zFract="0.38006436"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32509"
                           xFract="0.74941825"
                           y3="4.22962"
                           yFract="0.50113981"
                           z3="4.21684"
                           zFract="0.18977678"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00435"
                           xFract="0.0005154"
                           y3="-0.00123"
                           yFract="-0.00014573"
                           z3="6.34396"
                           zFract="0.28550675"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35706"
                           xFract="0.75320616"
                           y3="6.31752"
                           yFract="0.74852133"
                           z3="6.35283"
                           zFract="0.28590594"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.20388"
                           xFract="0.49809005"
                           y3="4.21756"
                           yFract="0.4997109"
                           z3="6.35259"
                           zFract="0.28589514"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.0882"
                           xFract="0.24741706"
                           y3="0.00637"
                           yFract="0.00075474"
                           z3="8.45334"
                           zFract="0.38043834"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01303"
                           xFract="0.00154384"
                           y3="6.33755"
                           yFract="0.75089455"
                           z3="8.59828"
                           zFract="0.3869613"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02068"
                           xFract="0.00245024"
                           y3="4.24052"
                           yFract="0.50243128"
                           z3="6.36469"
                           zFract="0.28643969"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09128"
                           xFract="0.24778199"
                           y3="4.21274"
                           yFract="0.49913981"
                           z3="8.62902"
                           zFract="0.38834473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21434"
                           xFract="0.49932938"
                           y3="2.1208"
                           yFract="0.25127962"
                           z3="8.45667"
                           zFract="0.38058821"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20928"
                           xFract="0.49872986"
                           y3="6.32368"
                           yFract="0.74925118"
                           z3="8.47991"
                           zFract="0.38163411"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11239"
                           xFract="0.25028318"
                           y3="4.22971"
                           yFract="0.50115047"
                           z3="4.18605"
                           zFract="0.18839109"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.36668"
                           xFract="0.75434597"
                           y3="4.22361"
                           yFract="0.50042773"
                           z3="8.44448"
                           zFract="0.3800396"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31735"
                           xFract="0.74850118"
                           y3="-0.00665"
                           yFract="-0.00078791"
                           z3="4.26837"
                           zFract="0.19209586"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00244"
                           xFract="0.0002891"
                           y3="6.34161"
                           yFract="0.75137559"
                           z3="4.20988"
                           zFract="0.18946355"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20841"
                           xFract="0.49862678"
                           y3="2.09526"
                           yFract="0.24825355"
                           z3="4.21404"
                           zFract="0.18965077"/>
                     <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="-0.01545"
                           xFract="-0.00183057"
                           y3="2.0649"
                           yFract="0.2446564"
                           z3="6.34672"
                           zFract="0.28563096"/>
                     <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="2.10783"
                           xFract="0.24974289"
                           y3="0.01307"
                           yFract="0.00154858"
                           z3="6.38207"
                           zFract="0.28722187"/>
                     <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="0.01623"
                           xFract="0.00192299"
                           y3="0.05522"
                           yFract="0.00654265"
                           z3="4.23188"
                           zFract="0.19045365"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00269"
                           xFract="0.00031872"
                           y3="0.06276"
                           yFract="0.00743602"
                           z3="8.48106"
                           zFract="0.38168587"/>
                     <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="2.07411"
                           xFract="0.24574763"
                           y3="2.04835"
                           yFract="0.2426955"
                           z3="4.18203"
                           zFract="0.18821017"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03976"
                           xFract="0.24167773"
                           y3="2.14842"
                           yFract="0.25455213"
                           z3="8.46308"
                           zFract="0.38087669"/>
                     <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="4.20806"
                           xFract="0.49858531"
                           y3="2.1095"
                           yFract="0.24994076"
                           z3="6.33492"
                           zFract="0.28509991"/>
                     <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="6.32635"
                           xFract="0.74956754"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="6.39156"
                           zFract="0.28764896"/>
                     <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="4.19204"
                           xFract="0.4966872"
                           y3="-0.03274"
                           yFract="-0.00387915"
                           z3="4.28278"
                           zFract="0.19274437"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.2161"
                           xFract="0.49953791"
                           y3="0.03518"
                           yFract="0.00416825"
                           z3="8.56179"
                           zFract="0.38531908"/>
                     <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="6.34229"
                           xFract="0.75145616"
                           y3="2.11895"
                           yFract="0.25106043"
                           z3="4.20765"
                           zFract="0.18936319"/>
                     <atom elementType="O"
                           id="a60"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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="-0.0117"
                           xFract="-0.00138626"
                           y3="2.13196"
                           yFract="0.2526019"
                           z3="4.19661"
                           zFract="0.18886634"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01759"
                           xFract="0.00208412"
                           y3="2.12386"
                           yFract="0.25164218"
                           z3="8.43775"
                           zFract="0.37973672"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09717"
                           xFract="0.24847986"
                           y3="-0.00223"
                           yFract="-0.00026422"
                           z3="4.28004"
                           zFract="0.19262106"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20398"
                           xFract="0.4981019"
                           y3="-0.00693"
                           yFract="-0.00082109"
                           z3="6.39142"
                           zFract="0.28764266"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22035"
                           xFract="0.50004147"
                           y3="6.32411"
                           yFract="0.74930213"
                           z3="4.24257"
                           zFract="0.19093474"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34931"
                           xFract="0.75228791"
                           y3="2.12272"
                           yFract="0.25150711"
                           z3="6.33699"
                           zFract="0.28519307"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07538"
                           xFract="0.2458981"
                           y3="2.15103"
                           yFract="0.25486137"
                           z3="6.32752"
                           zFract="0.28476688"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08018"
                           xFract="0.24646682"
                           y3="6.29269"
                           yFract="0.74557938"
                           z3="6.35277"
                           zFract="0.28590324"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35385"
                           xFract="0.75282583"
                           y3="0.02186"
                           yFract="0.00259005"
                           z3="8.45034"
                           zFract="0.38030333"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32547"
                           xFract="0.74946327"
                           y3="4.23162"
                           yFract="0.50137678"
                           z3="4.21993"
                           zFract="0.18991584"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0006"
                           xFract="0.00007109"
                           y3="0.00013"
                           yFract="0.0000154"
                           z3="6.35065"
                           zFract="0.28580783"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35772"
                           xFract="0.75328436"
                           y3="6.32095"
                           yFract="0.74892773"
                           z3="6.35796"
                           zFract="0.28613681"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.1996"
                           xFract="0.49758294"
                           y3="4.21741"
                           yFract="0.49969313"
                           z3="6.35325"
                           zFract="0.28592484"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08642"
                           xFract="0.24720616"
                           y3="0.00731"
                           yFract="0.00086611"
                           z3="8.46209"
                           zFract="0.38083213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01313"
                           xFract="0.00155569"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="8.60184"
                           zFract="0.38712151"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02267"
                           xFract="0.00268602"
                           y3="4.23853"
                           yFract="0.5021955"
                           z3="6.36848"
                           zFract="0.28661026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09502"
                           xFract="0.24822512"
                           y3="4.21299"
                           yFract="0.49916943"
                           z3="8.63207"
                           zFract="0.388482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2148"
                           xFract="0.49938389"
                           y3="2.12095"
                           yFract="0.25129739"
                           z3="8.46049"
                           zFract="0.38076013"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20902"
                           xFract="0.49869905"
                           y3="6.32204"
                           yFract="0.74905687"
                           z3="8.48676"
                           zFract="0.38194239"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11174"
                           xFract="0.25020616"
                           y3="4.23237"
                           yFract="0.50146564"
                           z3="4.18957"
                           zFract="0.1885495"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.36887"
                           xFract="0.75460545"
                           y3="4.2267"
                           yFract="0.50079384"
                           z3="8.44757"
                           zFract="0.38017867"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31709"
                           xFract="0.74847038"
                           y3="-0.00676"
                           yFract="-0.00080095"
                           z3="4.27227"
                           zFract="0.19227138"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00246"
                           xFract="0.00029147"
                           y3="6.34156"
                           yFract="0.75136967"
                           z3="4.21468"
                           zFract="0.18967957"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20763"
                           xFract="0.49853436"
                           y3="2.09769"
                           yFract="0.24854147"
                           z3="4.21738"
                           zFract="0.18980108"/>
                     <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="-0.01633"
                           xFract="-0.00193483"
                           y3="2.0635"
                           yFract="0.24449052"
                           z3="6.34539"
                           zFract="0.28557111"/>
                     <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="2.10514"
                           xFract="0.24942417"
                           y3="0.01298"
                           yFract="0.00153791"
                           z3="6.38496"
                           zFract="0.28735194"/>
                     <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="0.0173"
                           xFract="0.00204976"
                           y3="0.05567"
                           yFract="0.00659597"
                           z3="4.23694"
                           zFract="0.19068137"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00698"
                           xFract="0.00082701"
                           y3="0.06817"
                           yFract="0.00807701"
                           z3="8.48711"
                           zFract="0.38195815"/>
                     <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="2.07161"
                           xFract="0.24545142"
                           y3="2.04749"
                           yFract="0.2425936"
                           z3="4.18596"
                           zFract="0.18838704"/>
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                           id="a50"
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                           xFract="0.2416955"
                           y3="2.14329"
                           yFract="0.25394431"
                           z3="8.46661"
                           zFract="0.38103555"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49827488"
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                           yFract="0.25016825"
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                           zFract="0.28529118"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74945498"
                           y3="-0.00569"
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                           zFract="0.28783348"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.49706754"
                           z3="8.51223"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.19190324"/>
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                           yFract="0.74967062"
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                           zFract="0.38235374"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
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                     <bond atomRefs2="a31 a41" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
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                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a40 a76" 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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.01129"
                           xFract="-0.00133768"
                           y3="2.13713"
                           yFract="0.25321445"
                           z3="4.20026"
                           zFract="0.1890306"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01895"
                           xFract="0.00224526"
                           y3="2.12787"
                           yFract="0.2521173"
                           z3="8.43726"
                           zFract="0.37971467"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09567"
                           xFract="0.24830213"
                           y3="-0.00343"
                           yFract="-0.0004064"
                           z3="4.27929"
                           zFract="0.19258731"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20586"
                           xFract="0.49832464"
                           y3="-0.00549"
                           yFract="-0.00065047"
                           z3="6.40165"
                           zFract="0.28810306"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21916"
                           xFract="0.49990047"
                           y3="6.32043"
                           yFract="0.74886611"
                           z3="4.24789"
                           zFract="0.19117417"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34953"
                           xFract="0.75231398"
                           y3="2.12186"
                           yFract="0.25140521"
                           z3="6.34349"
                           zFract="0.2854856"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07523"
                           xFract="0.24588033"
                           y3="2.15226"
                           yFract="0.25500711"
                           z3="6.33192"
                           zFract="0.2849649"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07917"
                           xFract="0.24634716"
                           y3="6.29279"
                           yFract="0.74559123"
                           z3="6.35964"
                           zFract="0.28621242"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3558"
                           xFract="0.75305687"
                           y3="0.02315"
                           yFract="0.00274289"
                           z3="8.45954"
                           zFract="0.38071737"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32565"
                           xFract="0.7494846"
                           y3="4.23414"
                           yFract="0.50167536"
                           z3="4.22482"
                           zFract="0.19013591"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00124"
                           xFract="-0.00014692"
                           y3="0.00151"
                           yFract="0.00017891"
                           z3="6.35786"
                           zFract="0.28613231"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3589"
                           xFract="0.75342417"
                           y3="6.3233"
                           yFract="0.74920616"
                           z3="6.36448"
                           zFract="0.28643024"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19583"
                           xFract="0.49713626"
                           y3="4.2175"
                           yFract="0.49970379"
                           z3="6.3550"
                           zFract="0.2860036"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08455"
                           xFract="0.2469846"
                           y3="0.00874"
                           yFract="0.00103555"
                           z3="8.47316"
                           zFract="0.38133033"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01394"
                           xFract="0.00165166"
                           y3="6.33688"
                           yFract="0.75081517"
                           z3="8.60855"
                           zFract="0.38742349"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02492"
                           xFract="0.00295261"
                           y3="4.23644"
                           yFract="0.50194787"
                           z3="6.37337"
                           zFract="0.28683033"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09999"
                           xFract="0.24881398"
                           y3="4.21268"
                           yFract="0.4991327"
                           z3="8.63981"
                           zFract="0.38883033"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21569"
                           xFract="0.49948934"
                           y3="2.12187"
                           yFract="0.2514064"
                           z3="8.46512"
                           zFract="0.3809685"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20862"
                           xFract="0.49865166"
                           y3="6.31992"
                           yFract="0.74880569"
                           z3="8.49498"
                           zFract="0.38231233"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.11114"
                           xFract="0.25013507"
                           y3="4.23503"
                           yFract="0.50178081"
                           z3="4.1912"
                           zFract="0.18862286"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3725"
                           xFract="0.75503555"
                           y3="4.2298"
                           yFract="0.50116114"
                           z3="8.45074"
                           zFract="0.38032133"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31595"
                           xFract="0.74833531"
                           y3="-0.00718"
                           yFract="-0.00085071"
                           z3="4.27579"
                           zFract="0.19242979"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00202"
                           xFract="0.00023934"
                           y3="6.34308"
                           yFract="0.75154976"
                           z3="4.21985"
                           zFract="0.18991224"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20628"
                           xFract="0.49837441"
                           y3="2.09908"
                           yFract="0.24870616"
                           z3="4.22106"
                           zFract="0.1899667"/>
                     <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="-0.01744"
                           xFract="-0.00206635"
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                     <bond atomRefs2="a19 a66" order="S"/>
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                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
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                     <bond atomRefs2="a26 a69" order="S"/>
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                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
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                     <bond atomRefs2="a27 a50" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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.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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.00998"
                           xFract="-0.00118246"
                           y3="2.13344"
                           yFract="0.25277725"
                           z3="4.20883"
                           zFract="0.18941629"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.02258"
                           xFract="0.00267536"
                           y3="2.13516"
                           yFract="0.25298104"
                           z3="8.44684"
                           zFract="0.38014581"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09527"
                           xFract="0.24825474"
                           y3="0.00118"
                           yFract="0.00013981"
                           z3="4.29254"
                           zFract="0.19318362"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20086"
                           xFract="0.49773223"
                           y3="-0.00784"
                           yFract="-0.00092891"
                           z3="6.41399"
                           zFract="0.28865842"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21415"
                           xFract="0.49930687"
                           y3="6.32862"
                           yFract="0.74983649"
                           z3="4.25872"
                           zFract="0.19166157"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33973"
                           xFract="0.75115284"
                           y3="2.1188"
                           yFract="0.25104265"
                           z3="6.3520"
                           zFract="0.28586859"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07867"
                           xFract="0.24628791"
                           y3="2.14317"
                           yFract="0.25393009"
                           z3="6.34627"
                           zFract="0.28561071"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07881"
                           xFract="0.2463045"
                           y3="6.3041"
                           yFract="0.74693128"
                           z3="6.37956"
                           zFract="0.28710891"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36245"
                           xFract="0.75384479"
                           y3="0.02358"
                           yFract="0.00279384"
                           z3="8.48126"
                           zFract="0.38169487"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32212"
                           xFract="0.74906635"
                           y3="4.2367"
                           yFract="0.50197867"
                           z3="4.23125"
                           zFract="0.19042529"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00384"
                           xFract="-0.00045498"
                           y3="0.0054"
                           yFract="0.00063981"
                           z3="6.37894"
                           zFract="0.28708101"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.35277"
                           xFract="0.75269787"
                           y3="6.32591"
                           yFract="0.7495154"
                           z3="6.38279"
                           zFract="0.28725428"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19152"
                           xFract="0.49662559"
                           y3="4.22192"
                           yFract="0.50022749"
                           z3="6.36804"
                           zFract="0.28659046"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.0841"
                           xFract="0.24693128"
                           y3="0.01064"
                           yFract="0.00126066"
                           z3="8.49589"
                           zFract="0.38235329"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01867"
                           xFract="0.00221209"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="8.62527"
                           zFract="0.38817597"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02561"
                           xFract="0.00303436"
                           y3="4.23318"
                           yFract="0.50156161"
                           z3="6.38754"
                           zFract="0.28746805"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09778"
                           xFract="0.24855213"
                           y3="4.21378"
                           yFract="0.49926303"
                           z3="8.65338"
                           zFract="0.38944104"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21517"
                           xFract="0.49942773"
                           y3="2.12263"
                           yFract="0.25149645"
                           z3="8.48137"
                           zFract="0.38169982"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20562"
                           xFract="0.49829621"
                           y3="6.32056"
                           yFract="0.74888152"
                           z3="8.51763"
                           zFract="0.38333168"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10635"
                           xFract="0.24956754"
                           y3="4.24303"
                           yFract="0.50272867"
                           z3="4.19849"
                           zFract="0.18895095"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37762"
                           xFract="0.75564218"
                           y3="4.23795"
                           yFract="0.50212678"
                           z3="8.46441"
                           zFract="0.38093654"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31342"
                           xFract="0.74803555"
                           y3="-0.00267"
                           yFract="-0.00031635"
                           z3="4.28846"
                           zFract="0.1930"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0007"
                           xFract="0.00008294"
                           y3="6.34076"
                           yFract="0.75127488"
                           z3="4.2352"
                           zFract="0.19060306"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20609"
                           xFract="0.4983519"
                           y3="2.10442"
                           yFract="0.24933886"
                           z3="4.23075"
                           zFract="0.19040279"/>
                     <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="-0.02094"
                           xFract="-0.00248104"
                           y3="2.0598"
                           yFract="0.24405213"
                           z3="6.34345"
                           zFract="0.2854838"/>
                     <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="2.10468"
                           xFract="0.24936967"
                           y3="0.01365"
                           yFract="0.0016173"
                           z3="6.41119"
                           zFract="0.2885324"/>
                     <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="0.01418"
                           xFract="0.00168009"
                           y3="0.05635"
                           yFract="0.00667654"
                           z3="4.25279"
                           zFract="0.19139469"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00273"
                           xFract="0.00032346"
                           y3="0.09018"
                           yFract="0.01068483"
                           z3="8.51476"
                           zFract="0.38320252"/>
                     <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="2.06977"
                           xFract="0.24523341"
                           y3="2.04768"
                           yFract="0.24261611"
                           z3="4.19688"
                           zFract="0.18887849"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04333"
                           xFract="0.24210071"
                           y3="2.13427"
                           yFract="0.25287559"
                           z3="8.48394"
                           zFract="0.38181548"/>
                     <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="4.20018"
                           xFract="0.49765166"
                           y3="2.11645"
                           yFract="0.25076422"
                           z3="6.36324"
                           zFract="0.28637444"/>
                     <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="6.32283"
                           xFract="0.74915047"
                           y3="-0.00268"
                           yFract="-0.00031754"
                           z3="6.43562"
                           zFract="0.28963186"/>
                     <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="4.18566"
                           xFract="0.49593128"
                           y3="-0.03469"
                           yFract="-0.00411019"
                           z3="4.31208"
                           zFract="0.19406301"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21885"
                           xFract="0.49986374"
                           y3="0.03098"
                           yFract="0.00367062"
                           z3="8.60846"
                           zFract="0.38741944"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34235"
                           xFract="0.75146327"
                           y3="2.11959"
                           yFract="0.25113626"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.7497737"
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                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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="-0.0102"
                           xFract="-0.00120853"
                           y3="2.13445"
                           yFract="0.25289692"
                           z3="4.21231"
                           zFract="0.18957291"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01583"
                           xFract="0.00187559"
                           y3="2.13809"
                           yFract="0.2533282"
                           z3="8.46346"
                           zFract="0.38089379"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0936"
                           xFract="0.24805687"
                           y3="0.00263"
                           yFract="0.00031161"
                           z3="4.30361"
                           zFract="0.19368182"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20358"
                           xFract="0.4980545"
                           y3="-0.00584"
                           yFract="-0.00069194"
                           z3="6.42838"
                           zFract="0.28930603"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21554"
                           xFract="0.49947156"
                           y3="6.33371"
                           yFract="0.75043957"
                           z3="4.26283"
                           zFract="0.19184653"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33699"
                           xFract="0.7508282"
                           y3="2.12172"
                           yFract="0.25138863"
                           z3="6.36639"
                           zFract="0.2865162"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07871"
                           xFract="0.24629265"
                           y3="2.14152"
                           yFract="0.2537346"
                           z3="6.35386"
                           zFract="0.2859523"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07663"
                           xFract="0.24604621"
                           y3="6.30779"
                           yFract="0.74736848"
                           z3="6.39196"
                           zFract="0.28766697"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35692"
                           xFract="0.75318957"
                           y3="0.02606"
                           yFract="0.00308768"
                           z3="8.50131"
                           zFract="0.38259721"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32298"
                           xFract="0.74916825"
                           y3="4.23688"
                           yFract="0.5020"
                           z3="4.23502"
                           zFract="0.19059496"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00731"
                           xFract="-0.00086611"
                           y3="0.0026"
                           yFract="0.00030806"
                           z3="6.39025"
                           zFract="0.28759001"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34784"
                           xFract="0.75211374"
                           y3="6.32858"
                           yFract="0.74983175"
                           z3="6.39617"
                           zFract="0.28785644"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19106"
                           xFract="0.49657109"
                           y3="4.22593"
                           yFract="0.50070261"
                           z3="6.38453"
                           zFract="0.28733258"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08726"
                           xFract="0.24730569"
                           y3="0.01194"
                           yFract="0.00141469"
                           z3="8.51091"
                           zFract="0.38302925"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01846"
                           xFract="0.0021872"
                           y3="6.33753"
                           yFract="0.75089218"
                           z3="8.63728"
                           zFract="0.38871647"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.02125"
                           xFract="0.00251777"
                           y3="4.23234"
                           yFract="0.50146209"
                           z3="6.39459"
                           zFract="0.28778533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09767"
                           xFract="0.2485391"
                           y3="4.21677"
                           yFract="0.4996173"
                           z3="8.66047"
                           zFract="0.38976013"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21772"
                           xFract="0.49972986"
                           y3="2.12173"
                           yFract="0.25138981"
                           z3="8.4953"
                           zFract="0.38232673"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20608"
                           xFract="0.49835071"
                           y3="6.32856"
                           yFract="0.74982938"
                           z3="8.53596"
                           zFract="0.38415662"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10299"
                           xFract="0.24916943"
                           y3="4.24418"
                           yFract="0.50286493"
                           z3="4.20748"
                           zFract="0.18935554"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37645"
                           xFract="0.75550355"
                           y3="4.23741"
                           yFract="0.5020628"
                           z3="8.4813"
                           zFract="0.38169667"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31474"
                           xFract="0.74819194"
                           y3="-0.00289"
                           yFract="-0.00034242"
                           z3="4.30024"
                           zFract="0.19353015"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.0025"
                           xFract="-0.00029621"
                           y3="6.34016"
                           yFract="0.75120379"
                           z3="4.24606"
                           zFract="0.19109181"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2044"
                           xFract="0.49815166"
                           y3="2.10876"
                           yFract="0.24985308"
                           z3="4.23401"
                           zFract="0.1905495"/>
                     <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="-0.02081"
                           xFract="-0.00246564"
                           y3="2.06537"
                           yFract="0.24471209"
                           z3="6.34987"
                           zFract="0.28577273"/>
                     <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="2.10312"
                           xFract="0.24918483"
                           y3="0.01178"
                           yFract="0.00139573"
                           z3="6.42433"
                           zFract="0.28912376"/>
                     <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="0.0121"
                           xFract="0.00143365"
                           y3="0.05134"
                           yFract="0.00608294"
                           z3="4.26215"
                           zFract="0.19181593"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0023"
                           xFract="0.00027251"
                           y3="0.09433"
                           yFract="0.01117654"
                           z3="8.52428"
                           zFract="0.38363096"/>
                     <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="2.07362"
                           xFract="0.24568957"
                           y3="2.05114"
                           yFract="0.24302607"
                           z3="4.19938"
                           zFract="0.188991"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04755"
                           xFract="0.24260071"
                           y3="2.13473"
                           yFract="0.25293009"
                           z3="8.49275"
                           zFract="0.38221197"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                           xFract="0.49772156"
                           y3="2.11546"
                           yFract="0.25064692"
                           z3="6.36982"
                           zFract="0.28667057"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74881991"
                           y3="-0.00113"
                           yFract="-0.00013389"
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                           zFract="0.28981233"/>
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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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                           yFract="0.25091943"
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                           xFract="0.75924882"
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                           xFract="0.0000"
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                           xFract="0.49310545"
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                           yFract="0.49806043"
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                           yFract="0.7500"
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                           zFract="0.19313411"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
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                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
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                     <bond atomRefs2="a40 a76" 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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                           id="a1"
                           x3="-0.01195"
                           xFract="-0.00141588"
                           y3="2.13405"
                           yFract="0.25284953"
                           z3="4.21514"
                           zFract="0.18970027"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.02087"
                           xFract="0.00247275"
                           y3="2.13966"
                           yFract="0.25351422"
                           z3="8.47633"
                           zFract="0.381473"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09267"
                           xFract="0.24794668"
                           y3="0.00145"
                           yFract="0.0001718"
                           z3="4.31046"
                           zFract="0.1939901"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20471"
                           xFract="0.49818839"
                           y3="-0.00195"
                           yFract="-0.00023104"
                           z3="6.43199"
                           zFract="0.2894685"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2140"
                           xFract="0.4992891"
                           y3="6.33388"
                           yFract="0.75045972"
                           z3="4.26392"
                           zFract="0.19189559"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33982"
                           xFract="0.75116351"
                           y3="2.12449"
                           yFract="0.25171682"
                           z3="6.37119"
                           zFract="0.28673222"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07608"
                           xFract="0.24598104"
                           y3="2.14379"
                           yFract="0.25400355"
                           z3="6.35949"
                           zFract="0.28620567"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07426"
                           xFract="0.2457654"
                           y3="6.30592"
                           yFract="0.74714692"
                           z3="6.39673"
                           zFract="0.28788164"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35564"
                           xFract="0.75303791"
                           y3="0.02819"
                           yFract="0.00334005"
                           z3="8.50637"
                           zFract="0.38282493"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32313"
                           xFract="0.74918602"
                           y3="4.2368"
                           yFract="0.50199052"
                           z3="4.23668"
                           zFract="0.19066967"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00921"
                           xFract="-0.00109123"
                           y3="0.00519"
                           yFract="0.00061493"
                           z3="6.39666"
                           zFract="0.28787849"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3480"
                           xFract="0.7521327"
                           y3="6.33061"
                           yFract="0.75007227"
                           z3="6.40332"
                           zFract="0.28817822"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18981"
                           xFract="0.49642299"
                           y3="4.22549"
                           yFract="0.50065047"
                           z3="6.39267"
                           zFract="0.28769892"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08528"
                           xFract="0.24707109"
                           y3="0.01659"
                           yFract="0.00196564"
                           z3="8.51546"
                           zFract="0.38323402"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01725"
                           xFract="0.00204384"
                           y3="6.34134"
                           yFract="0.7513436"
                           z3="8.64578"
                           zFract="0.38909901"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01781"
                           xFract="0.00211019"
                           y3="4.23229"
                           yFract="0.50145616"
                           z3="6.40046"
                           zFract="0.2880495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09825"
                           xFract="0.24860782"
                           y3="4.21783"
                           yFract="0.49974289"
                           z3="8.66503"
                           zFract="0.38996535"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21543"
                           xFract="0.49945853"
                           y3="2.12441"
                           yFract="0.25170735"
                           z3="8.50216"
                           zFract="0.38263546"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2073"
                           xFract="0.49849526"
                           y3="6.33287"
                           yFract="0.75034005"
                           z3="8.54538"
                           zFract="0.38458056"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10228"
                           xFract="0.24908531"
                           y3="4.24308"
                           yFract="0.5027346"
                           z3="4.21411"
                           zFract="0.18965392"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37576"
                           xFract="0.7554218"
                           y3="4.23959"
                           yFract="0.50232109"
                           z3="8.49469"
                           zFract="0.38229928"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31637"
                           xFract="0.74838507"
                           y3="0.00001"
                           yFract="0.00000118"
                           z3="4.30496"
                           zFract="0.19374257"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00432"
                           xFract="-0.00051185"
                           y3="6.34118"
                           yFract="0.75132464"
                           z3="4.25014"
                           zFract="0.19127543"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20477"
                           xFract="0.4981955"
                           y3="2.10965"
                           yFract="0.24995853"
                           z3="4.23416"
                           zFract="0.19055626"/>
                     <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="-0.02012"
                           xFract="-0.00238389"
                           y3="2.07048"
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                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
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                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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="-0.01219"
                           xFract="-0.00144431"
                           y3="2.1340"
                           yFract="0.2528436"
                           z3="4.21553"
                           zFract="0.18971782"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.02155"
                           xFract="0.00255332"
                           y3="2.13987"
                           yFract="0.2535391"
                           z3="8.47807"
                           zFract="0.38155131"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09254"
                           xFract="0.24793128"
                           y3="0.00129"
                           yFract="0.00015284"
                           z3="4.31138"
                           zFract="0.1940315"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20486"
                           xFract="0.49820616"
                           y3="-0.00143"
                           yFract="-0.00016943"
                           z3="6.43248"
                           zFract="0.28949055"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2138"
                           xFract="0.4992654"
                           y3="6.33391"
                           yFract="0.75046327"
                           z3="4.26406"
                           zFract="0.19190189"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3402"
                           xFract="0.75120853"
                           y3="2.12486"
                           yFract="0.25176066"
                           z3="6.37183"
                           zFract="0.28676103"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07572"
                           xFract="0.24593839"
                           y3="2.14409"
                           yFract="0.2540391"
                           z3="6.36025"
                           zFract="0.28623987"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07395"
                           xFract="0.24572867"
                           y3="6.30567"
                           yFract="0.7471173"
                           z3="6.39737"
                           zFract="0.28791044"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35547"
                           xFract="0.75301777"
                           y3="0.02847"
                           yFract="0.00337322"
                           z3="8.50705"
                           zFract="0.38285554"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32316"
                           xFract="0.74918957"
                           y3="4.23679"
                           yFract="0.50198934"
                           z3="4.2369"
                           zFract="0.19067957"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00946"
                           xFract="-0.00112085"
                           y3="0.00554"
                           yFract="0.0006564"
                           z3="6.39753"
                           zFract="0.28791764"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34802"
                           xFract="0.75213507"
                           y3="6.33088"
                           yFract="0.75010427"
                           z3="6.40428"
                           zFract="0.28822142"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.18964"
                           xFract="0.49640284"
                           y3="4.22543"
                           yFract="0.50064336"
                           z3="6.39377"
                           zFract="0.28774842"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08502"
                           xFract="0.24704028"
                           y3="0.01721"
                           yFract="0.0020391"
                           z3="8.51607"
                           zFract="0.38326148"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01709"
                           xFract="0.00202488"
                           y3="6.34186"
                           yFract="0.75140521"
                           z3="8.64692"
                           zFract="0.38915032"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01735"
                           xFract="0.00205569"
                           y3="4.23228"
                           yFract="0.50145498"
                           z3="6.40125"
                           zFract="0.28808506"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09833"
                           xFract="0.2486173"
                           y3="4.21797"
                           yFract="0.49975948"
                           z3="8.66564"
                           zFract="0.3899928"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21512"
                           xFract="0.4994218"
                           y3="2.12477"
                           yFract="0.25175"
                           z3="8.50308"
                           zFract="0.38267687"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20746"
                           xFract="0.49851422"
                           y3="6.33346"
                           yFract="0.75040995"
                           z3="8.54665"
                           zFract="0.38463771"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10218"
                           xFract="0.24907346"
                           y3="4.24293"
                           yFract="0.50271682"
                           z3="4.2150"
                           zFract="0.18969397"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37567"
                           xFract="0.75541114"
                           y3="4.23988"
                           yFract="0.50235545"
                           z3="8.49649"
                           zFract="0.38238029"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31659"
                           xFract="0.74841114"
                           y3="0.0004"
                           yFract="0.00004739"
                           z3="4.3056"
                           zFract="0.19377138"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00457"
                           xFract="-0.00054147"
                           y3="6.34132"
                           yFract="0.75134123"
                           z3="4.25069"
                           zFract="0.19130018"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20482"
                           xFract="0.49820142"
                           y3="2.10976"
                           yFract="0.24997156"
                           z3="4.23418"
                           zFract="0.19055716"/>
                     <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="-0.02003"
                           xFract="-0.00237322"
                           y3="2.07117"
                           yFract="0.24539929"
                           z3="6.35898"
                           zFract="0.28618272"/>
                     <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="2.10231"
                           xFract="0.24908886"
                           y3="0.01185"
                           yFract="0.00140403"
                           z3="6.42906"
                           zFract="0.28933663"/>
                     <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="0.01445"
                           xFract="0.00171209"
                           y3="0.04943"
                           yFract="0.00585664"
                           z3="4.26878"
                           zFract="0.19211431"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00083"
                           xFract="0.00009834"
                           y3="0.09364"
                           yFract="0.01109479"
                           z3="8.53159"
                           zFract="0.38395995"/>
                     <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="2.07253"
                           xFract="0.24556043"
                           y3="2.05363"
                           yFract="0.24332109"
                           z3="4.20234"
                           zFract="0.18912421"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04745"
                           xFract="0.24258886"
                           y3="2.13812"
                           yFract="0.25333175"
                           z3="8.50076"
                           zFract="0.38257246"/>
                     <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="4.20235"
                           xFract="0.49790877"
                           y3="2.11691"
                           yFract="0.25081872"
                           z3="6.37785"
                           zFract="0.28703195"/>
                     <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="6.31875"
                           xFract="0.74866706"
                           y3="0.0009"
                           yFract="0.00010664"
                           z3="6.44547"
                           zFract="0.29007516"/>
                     <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="4.18513"
                           xFract="0.49586848"
                           y3="-0.02314"
                           yFract="-0.00274171"
                           z3="4.31808"
                           zFract="0.19433303"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.22534"
                           xFract="0.5006327"
                           y3="0.03974"
                           yFract="0.00470853"
                           z3="8.62443"
                           zFract="0.38813816"/>
                     <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="6.3406"
                           xFract="0.75125592"
                           y3="2.11982"
                           yFract="0.25116351"
                           z3="4.22509"
                           zFract="0.19014806"/>
                     <atom elementType="O"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.24">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.7501481"
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                           y3="0.01805"
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                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.01098"
                           xFract="-0.00130095"
                           y3="2.1319"
                           yFract="0.25259479"
                           z3="4.21742"
                           zFract="0.18980288"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01817"
                           xFract="0.00215284"
                           y3="2.14267"
                           yFract="0.25387085"
                           z3="8.48956"
                           zFract="0.38206841"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09361"
                           xFract="0.24805806"
                           y3="0.00293"
                           yFract="0.00034716"
                           z3="4.31347"
                           zFract="0.19412556"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20206"
                           xFract="0.49787441"
                           y3="-0.00073"
                           yFract="-0.00008649"
                           z3="6.43192"
                           zFract="0.28946535"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21336"
                           xFract="0.49921327"
                           y3="6.33384"
                           yFract="0.75045498"
                           z3="4.26816"
                           zFract="0.19208641"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34203"
                           xFract="0.75142536"
                           y3="2.12927"
                           yFract="0.25228318"
                           z3="6.37913"
                           zFract="0.28708956"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07487"
                           xFract="0.24583768"
                           y3="2.14735"
                           yFract="0.25442536"
                           z3="6.36464"
                           zFract="0.28643744"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07445"
                           xFract="0.24578791"
                           y3="6.30459"
                           yFract="0.74698934"
                           z3="6.40298"
                           zFract="0.28816292"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35681"
                           xFract="0.75317654"
                           y3="0.03338"
                           yFract="0.00395498"
                           z3="8.50783"
                           zFract="0.38289064"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32267"
                           xFract="0.74913152"
                           y3="4.23967"
                           yFract="0.50233057"
                           z3="4.23964"
                           zFract="0.19080288"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00907"
                           xFract="-0.00107464"
                           y3="0.00918"
                           yFract="0.00108768"
                           z3="6.4030"
                           zFract="0.28816382"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34781"
                           xFract="0.75211019"
                           y3="6.32953"
                           yFract="0.74994431"
                           z3="6.40771"
                           zFract="0.28837579"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19308"
                           xFract="0.49681043"
                           y3="4.22507"
                           yFract="0.50060071"
                           z3="6.3973"
                           zFract="0.28790729"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08336"
                           xFract="0.2468436"
                           y3="0.01899"
                           yFract="0.00225"
                           z3="8.51619"
                           zFract="0.38326688"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01654"
                           xFract="0.00195972"
                           y3="6.34441"
                           yFract="0.75170735"
                           z3="8.65647"
                           zFract="0.38958011"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01376"
                           xFract="0.00163033"
                           y3="4.2335"
                           yFract="0.50159953"
                           z3="6.41153"
                           zFract="0.2885477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0944"
                           xFract="0.24815166"
                           y3="4.22228"
                           yFract="0.50027014"
                           z3="8.67309"
                           zFract="0.39032808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21489"
                           xFract="0.49939455"
                           y3="2.12816"
                           yFract="0.25215166"
                           z3="8.50885"
                           zFract="0.38293654"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20699"
                           xFract="0.49845853"
                           y3="6.33584"
                           yFract="0.75069194"
                           z3="8.5498"
                           zFract="0.38477948"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10048"
                           xFract="0.24887204"
                           y3="4.24132"
                           yFract="0.50252607"
                           z3="4.21766"
                           zFract="0.18981368"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37654"
                           xFract="0.75551422"
                           y3="4.24033"
                           yFract="0.50240877"
                           z3="8.50733"
                           zFract="0.38286814"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31633"
                           xFract="0.74838033"
                           y3="0.00153"
                           yFract="0.00018128"
                           z3="4.30559"
                           zFract="0.19377093"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00644"
                           xFract="-0.00076303"
                           y3="6.33967"
                           yFract="0.75114573"
                           z3="4.25298"
                           zFract="0.19140324"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20441"
                           xFract="0.49815284"
                           y3="2.10974"
                           yFract="0.24996919"
                           z3="4.23597"
                           zFract="0.19063771"/>
                     <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="-0.01858"
                           xFract="-0.00220142"
                           y3="2.07721"
                           yFract="0.24611493"
                           z3="6.36917"
                           zFract="0.28664131"/>
                     <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="2.10163"
                           xFract="0.24900829"
                           y3="0.01558"
                           yFract="0.00184597"
                           z3="6.43128"
                           zFract="0.28943654"/>
                     <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="0.01642"
                           xFract="0.0019455"
                           y3="0.05198"
                           yFract="0.00615877"
                           z3="4.27605"
                           zFract="0.19244149"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00254"
                           xFract="0.00030095"
                           y3="0.09219"
                           yFract="0.01092299"
                           z3="8.53616"
                           zFract="0.38416562"/>
                     <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="2.06945"
                           xFract="0.2451955"
                           y3="2.05388"
                           yFract="0.24335071"
                           z3="4.20744"
                           zFract="0.18935374"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0458"
                           xFract="0.24239336"
                           y3="2.14128"
                           yFract="0.25370616"
                           z3="8.50783"
                           zFract="0.38289064"/>
                     <atom elementType="O"
                           id="a51"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2023"
                           xFract="0.49790284"
                           y3="2.1211"
                           yFract="0.25131517"
                           z3="6.38221"
                           zFract="0.28722817"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74890995"
                           y3="0.00379"
                           yFract="0.00044905"
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                           zFract="0.29037129"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49579384"
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                           zFract="0.19439424"/>
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                           xFract="0.50012796"
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                           yFract="0.00534479"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75141351"
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                           xFract="0.759391"
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                           yFract="0.25519313"
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                           xFract="0.0000"
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                           xFract="-0.00520498"
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                           xFract="0.5000"
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                     <bond atomRefs2="a30 a46" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
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                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
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                     <bond atomRefs2="a40 a76" 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.01066"
                           xFract="-0.00126303"
                           y3="2.13148"
                           yFract="0.25254502"
                           z3="4.21771"
                           zFract="0.18981593"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01728"
                           xFract="0.00204739"
                           y3="2.14319"
                           yFract="0.25393246"
                           z3="8.49149"
                           zFract="0.38215527"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09387"
                           xFract="0.24808886"
                           y3="0.00332"
                           yFract="0.00039336"
                           z3="4.31365"
                           zFract="0.19413366"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20143"
                           xFract="0.49779976"
                           y3="-0.00074"
                           yFract="-0.00008768"
                           z3="6.43166"
                           zFract="0.28945365"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21332"
                           xFract="0.49920853"
                           y3="6.33382"
                           yFract="0.75045261"
                           z3="4.26898"
                           zFract="0.19212331"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34231"
                           xFract="0.75145853"
                           y3="2.13009"
                           yFract="0.25238033"
                           z3="6.38048"
                           zFract="0.28715032"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07479"
                           xFract="0.2458282"
                           y3="2.14794"
                           yFract="0.25449526"
                           z3="6.36535"
                           zFract="0.2864694"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07465"
                           xFract="0.24581161"
                           y3="6.30444"
                           yFract="0.74697156"
                           z3="6.40397"
                           zFract="0.28820747"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35714"
                           xFract="0.75321564"
                           y3="0.03433"
                           yFract="0.00406754"
                           z3="8.5078"
                           zFract="0.38288929"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32256"
                           xFract="0.74911848"
                           y3="4.24028"
                           yFract="0.50240284"
                           z3="4.24015"
                           zFract="0.19082583"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00892"
                           xFract="-0.00105687"
                           y3="0.00984"
                           yFract="0.00116588"
                           z3="6.40391"
                           zFract="0.28820477"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34776"
                           xFract="0.75210427"
                           y3="6.32918"
                           yFract="0.74990284"
                           z3="6.40816"
                           zFract="0.28839604"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19385"
                           xFract="0.49690166"
                           y3="4.22501"
                           yFract="0.5005936"
                           z3="6.39774"
                           zFract="0.28792709"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08309"
                           xFract="0.24681161"
                           y3="0.01919"
                           yFract="0.0022737"
                           z3="8.51604"
                           zFract="0.38326013"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01647"
                           xFract="0.00195142"
                           y3="6.3448"
                           yFract="0.75175355"
                           z3="8.65815"
                           zFract="0.38965572"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01313"
                           xFract="0.00155569"
                           y3="4.23375"
                           yFract="0.50162915"
                           z3="6.41346"
                           zFract="0.28863456"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09355"
                           xFract="0.24805095"
                           y3="4.22314"
                           yFract="0.50037204"
                           z3="8.67448"
                           zFract="0.39039064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21493"
                           xFract="0.49939929"
                           y3="2.12877"
                           yFract="0.25222393"
                           z3="8.5098"
                           zFract="0.3829793"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20685"
                           xFract="0.49844194"
                           y3="6.33617"
                           yFract="0.75073104"
                           z3="8.55011"
                           zFract="0.38479343"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10015"
                           xFract="0.24883294"
                           y3="4.24103"
                           yFract="0.50249171"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37674"
                           xFract="0.75553791"
                           y3="4.24034"
                           yFract="0.50240995"
                           z3="8.50909"
                           zFract="0.38294734"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31621"
                           xFract="0.74836611"
                           y3="0.00166"
                           yFract="0.00019668"
                           z3="4.3054"
                           zFract="0.19376238"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00676"
                           xFract="-0.00080095"
                           y3="6.33929"
                           yFract="0.75110071"
                           z3="4.25331"
                           zFract="0.19141809"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20432"
                           xFract="0.49814218"
                           y3="2.10971"
                           yFract="0.24996564"
                           z3="4.23634"
                           zFract="0.19065437"/>
                     <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="-0.0183"
                           xFract="-0.00216825"
                           y3="2.07829"
                           yFract="0.24624289"
                           z3="6.37101"
                           zFract="0.28672412"/>
                     <atom elementType="O"
                           id="a43"
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                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
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                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
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                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a63" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a65" order="S"/>
                     <bond atomRefs2="a19 a41" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
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                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a55" order="S"/>
                     <bond atomRefs2="a21 a58" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a48" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a61" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a69" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a27 a77" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a70" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a28 a75" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a28 a73" order="S"/>
                     <bond atomRefs2="a28 a76" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
                     <bond atomRefs2="a31 a48" order="S"/>
                     <bond atomRefs2="a31 a65" order="S"/>
                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.01239"
                           xFract="-0.00146801"
                           y3="2.13374"
                           yFract="0.2528128"
                           z3="4.21999"
                           zFract="0.18991854"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01732"
                           xFract="0.00205213"
                           y3="2.14451"
                           yFract="0.25408886"
                           z3="8.5001"
                           zFract="0.38254275"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09345"
                           xFract="0.2480391"
                           y3="0.00109"
                           yFract="0.00012915"
                           z3="4.31085"
                           zFract="0.19400765"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20326"
                           xFract="0.49801659"
                           y3="0.00207"
                           yFract="0.00024526"
                           z3="6.43511"
                           zFract="0.28960891"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21214"
                           xFract="0.49906872"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="4.27178"
                           zFract="0.19224932"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34096"
                           xFract="0.75129858"
                           y3="2.12896"
                           yFract="0.25224645"
                           z3="6.38491"
                           zFract="0.28734968"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07627"
                           xFract="0.24600355"
                           y3="2.15328"
                           yFract="0.25512796"
                           z3="6.37206"
                           zFract="0.28677138"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07554"
                           xFract="0.24591706"
                           y3="6.30347"
                           yFract="0.74685664"
                           z3="6.40594"
                           zFract="0.28829613"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35593"
                           xFract="0.75307227"
                           y3="0.03492"
                           yFract="0.00413744"
                           z3="8.50944"
                           zFract="0.3829631"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32601"
                           xFract="0.74952725"
                           y3="4.2396"
                           yFract="0.50232227"
                           z3="4.24099"
                           zFract="0.19086364"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00828"
                           xFract="-0.00098104"
                           y3="0.00923"
                           yFract="0.0010936"
                           z3="6.40621"
                           zFract="0.28830828"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34898"
                           xFract="0.75224882"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="6.41238"
                           zFract="0.28858596"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19508"
                           xFract="0.49704739"
                           y3="4.22599"
                           yFract="0.50070972"
                           z3="6.40017"
                           zFract="0.28803645"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08491"
                           xFract="0.24702725"
                           y3="0.02111"
                           yFract="0.00250118"
                           z3="8.51813"
                           zFract="0.38335419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01315"
                           xFract="0.00155806"
                           y3="6.34523"
                           yFract="0.7518045"
                           z3="8.66783"
                           zFract="0.39009136"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01502"
                           xFract="0.00177962"
                           y3="4.2349"
                           yFract="0.5017654"
                           z3="6.42473"
                           zFract="0.28914176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08947"
                           xFract="0.24756754"
                           y3="4.2242"
                           yFract="0.50049763"
                           z3="8.68413"
                           zFract="0.39082493"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21247"
                           xFract="0.49910782"
                           y3="2.1317"
                           yFract="0.25257109"
                           z3="8.5148"
                           zFract="0.38320432"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20862"
                           xFract="0.49865166"
                           y3="6.33777"
                           yFract="0.75092062"
                           z3="8.55001"
                           zFract="0.38478893"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09622"
                           xFract="0.2483673"
                           y3="4.24183"
                           yFract="0.50258649"
                           z3="4.22011"
                           zFract="0.18992394"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3759"
                           xFract="0.75543839"
                           y3="4.2438"
                           yFract="0.50281991"
                           z3="8.51837"
                           zFract="0.38336499"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31668"
                           xFract="0.7484218"
                           y3="0.00128"
                           yFract="0.00015166"
                           z3="4.30586"
                           zFract="0.19378308"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00446"
                           xFract="-0.00052844"
                           y3="6.33571"
                           yFract="0.75067654"
                           z3="4.2549"
                           zFract="0.19148965"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20494"
                           xFract="0.49821564"
                           y3="2.11119"
                           yFract="0.250141"
                           z3="4.24035"
                           zFract="0.19083483"/>
                     <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="-0.01703"
                           xFract="-0.00201777"
                           y3="2.08888"
                           yFract="0.24749763"
                           z3="6.38059"
                           zFract="0.28715527"/>
                     <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="2.10037"
                           xFract="0.248859"
                           y3="0.01864"
                           yFract="0.00220853"
                           z3="6.4320"
                           zFract="0.28946895"/>
                     <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="0.01475"
                           xFract="0.00174763"
                           y3="0.05419"
                           yFract="0.00642062"
                           z3="4.2845"
                           zFract="0.19282178"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00606"
                           xFract="0.00071801"
                           y3="0.09028"
                           yFract="0.01069668"
                           z3="8.53842"
                           zFract="0.38426733"/>
                     <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="2.07034"
                           xFract="0.24530095"
                           y3="2.05456"
                           yFract="0.24343128"
                           z3="4.21256"
                           zFract="0.18958416"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03999"
                           xFract="0.24170498"
                           y3="2.14914"
                           yFract="0.25463744"
                           z3="8.51455"
                           zFract="0.38319307"/>
                     <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="4.20104"
                           xFract="0.49775355"
                           y3="2.12453"
                           yFract="0.25172156"
                           z3="6.38114"
                           zFract="0.28718002"/>
                     <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="6.32293"
                           xFract="0.74916232"
                           y3="0.00621"
                           yFract="0.00073578"
                           z3="6.45175"
                           zFract="0.29035779"/>
                     <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="4.18699"
                           xFract="0.49608886"
                           y3="-0.02817"
                           yFract="-0.00333768"
                           z3="4.32079"
                           zFract="0.194455"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.21279"
                           xFract="0.49914573"
                           y3="0.04895"
                           yFract="0.00579976"
                           z3="8.62683"
                           zFract="0.38824617"/>
                     <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="6.34089"
                           xFract="0.75129028"
                           y3="2.12311"
                           yFract="0.25155332"
                           z3="4.23195"
                           zFract="0.1904568"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.41248"
                           xFract="0.75977251"
                           y3="2.1542"
                           yFract="0.25523697"
                           z3="8.52748"
                           zFract="0.38377498"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a36 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.29">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="2.15525"
                           yFract="0.25536137"
                           z3="6.37453"
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                           y3="6.30312"
                           yFract="0.74681517"
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                           yFract="0.50229265"
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                           y3="6.33133"
                           yFract="0.75015758"
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                           y3="4.22635"
                           yFract="0.50075237"
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                           xFract="0.0000"
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                           y3="0.02181"
                           yFract="0.00258412"
                           z3="8.5189"
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                           y3="2.1100"
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                           z3="0.0000"
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a76" 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.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="-0.01265"
                           xFract="-0.00149882"
                           y3="2.13408"
                           yFract="0.25285308"
                           z3="4.22033"
                           zFract="0.18993384"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01732"
                           xFract="0.00205213"
                           y3="2.14471"
                           yFract="0.25411256"
                           z3="8.5014"
                           zFract="0.38260126"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09338"
                           xFract="0.24803081"
                           y3="0.00075"
                           yFract="0.00008886"
                           z3="4.31042"
                           zFract="0.1939883"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20353"
                           xFract="0.49804858"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="6.43563"
                           zFract="0.28963231"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21196"
                           xFract="0.49904739"
                           y3="6.33214"
                           yFract="0.75025355"
                           z3="4.27221"
                           zFract="0.19226868"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34075"
                           xFract="0.7512737"
                           y3="2.12879"
                           yFract="0.2522263"
                           z3="6.38557"
                           zFract="0.28737939"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.0765"
                           xFract="0.24603081"
                           y3="2.15409"
                           yFract="0.25522393"
                           z3="6.37307"
                           zFract="0.28681683"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07568"
                           xFract="0.24593365"
                           y3="6.30333"
                           yFract="0.74684005"
                           z3="6.40624"
                           zFract="0.28830963"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35574"
                           xFract="0.75304976"
                           y3="0.03501"
                           yFract="0.0041481"
                           z3="8.50968"
                           zFract="0.3829739"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32654"
                           xFract="0.74959005"
                           y3="4.2395"
                           yFract="0.50231043"
                           z3="4.24111"
                           zFract="0.19086904"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00818"
                           xFract="-0.00096919"
                           y3="0.00914"
                           yFract="0.00108294"
                           z3="6.40656"
                           zFract="0.28832403"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34917"
                           xFract="0.75227133"
                           y3="6.33098"
                           yFract="0.75011611"
                           z3="6.41302"
                           zFract="0.28861476"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19527"
                           xFract="0.49706991"
                           y3="4.22614"
                           yFract="0.50072749"
                           z3="6.40054"
                           zFract="0.28805311"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.08518"
                           xFract="0.24705924"
                           y3="0.0214"
                           yFract="0.00253555"
                           z3="8.51845"
                           zFract="0.38336859"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01265"
                           xFract="0.00149882"
                           y3="6.34529"
                           yFract="0.75181161"
                           z3="8.66929"
                           zFract="0.39015707"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01531"
                           xFract="0.00181398"
                           y3="4.23507"
                           yFract="0.50178555"
                           z3="6.42643"
                           zFract="0.28921827"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08886"
                           xFract="0.24749526"
                           y3="4.22436"
                           yFract="0.50051659"
                           z3="8.68559"
                           zFract="0.39089064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2121"
                           xFract="0.49906398"
                           y3="2.13214"
                           yFract="0.25262322"
                           z3="8.51556"
                           zFract="0.38323852"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20889"
                           xFract="0.49868365"
                           y3="6.33801"
                           yFract="0.75094905"
                           z3="8.5500"
                           zFract="0.38478848"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09563"
                           xFract="0.24829739"
                           y3="4.24195"
                           yFract="0.50260071"
                           z3="4.22043"
                           zFract="0.18993834"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37577"
                           xFract="0.75542299"
                           y3="4.24432"
                           yFract="0.50288152"
                           z3="8.51977"
                           zFract="0.38342799"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31675"
                           xFract="0.74843009"
                           y3="0.00122"
                           yFract="0.00014455"
                           z3="4.30593"
                           zFract="0.19378623"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="6.33517"
                           yFract="0.75061256"
                           z3="4.25514"
                           zFract="0.19150045"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20503"
                           xFract="0.4982263"
                           y3="2.11141"
                           yFract="0.25016706"
                           z3="4.24096"
                           zFract="0.19086229"/>
                     <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="-0.01684"
                           xFract="-0.00199526"
                           y3="2.09048"
                           yFract="0.2476872"
                           z3="6.38203"
                           zFract="0.28722007"/>
                     <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="2.10019"
                           xFract="0.24883768"
                           y3="0.01898"
                           yFract="0.00224882"
                           z3="6.43206"
                           zFract="0.28947165"/>
                     <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="0.01444"
                           xFract="0.0017109"
                           y3="0.05443"
                           yFract="0.00644905"
                           z3="4.28558"
                           zFract="0.19287039"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00653"
                           xFract="0.0007737"
                           y3="0.09003"
                           yFract="0.01066706"
                           z3="8.53866"
                           zFract="0.38427813"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a49"
                           x3="2.07057"
                           xFract="0.2453282"
                           y3="2.05467"
                           yFract="0.24344431"
                           z3="4.21318"
                           zFract="0.18961206"/>
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                           xFract="0.24160782"
                           y3="2.15024"
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                           zFract="0.38323087"/>
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                           zFract="0.09495005"/>
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                           zFract="0.28716832"/>
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                           xFract="0.7500"
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                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a45" order="S"/>
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                     <bond atomRefs2="a32 a77" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a66" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a71" order="S"/>
                     <bond atomRefs2="a35 a75" order="S"/>
                     <bond atomRefs2="a35 a78" order="S"/>
                     <bond atomRefs2="a35 a68" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a40 a76" 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.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="-0.01248"
                           xFract="-0.00147867"
                           y3="2.13386"
                           yFract="0.25282701"
                           z3="4.22011"
                           zFract="0.18992394"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.01732"
                           xFract="0.00205213"
                           y3="2.14458"
                           yFract="0.25409716"
                           z3="8.50056"
                           zFract="0.38256346"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09343"
                           xFract="0.24803673"
                           y3="0.00097"
                           yFract="0.00011493"
                           z3="4.3107"
                           zFract="0.1940009"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="4.20335"
                           xFract="0.49802725"
                           y3="0.00222"
                           yFract="0.00026303"
                           z3="6.4353"
                           zFract="0.28961746"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21207"
                           xFract="0.49906043"
                           y3="6.33228"
                           yFract="0.75027014"
                           z3="4.27193"
                           zFract="0.19225608"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34089"
                           xFract="0.75129028"
                           y3="2.1289"
                           yFract="0.25223934"
                           z3="6.38514"
                           zFract="0.28736004"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="2.07635"
                           xFract="0.24601303"
                           y3="2.15357"
                           yFract="0.25516232"
                           z3="6.37242"
                           zFract="0.28678758"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.07559"
                           xFract="0.24592299"
                           y3="6.30342"
                           yFract="0.74685071"
                           z3="6.40605"
                           zFract="0.28830108"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35586"
                           xFract="0.75306398"
                           y3="0.03495"
                           yFract="0.004141"
                           z3="8.50952"
                           zFract="0.3829667"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3262"
                           xFract="0.74954976"
                           y3="4.23956"
                           yFract="0.50231754"
                           z3="4.24103"
                           zFract="0.19086544"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00825"
                           xFract="-0.00097749"
                           y3="0.0092"
                           yFract="0.00109005"
                           z3="6.40634"
                           zFract="0.28831413"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34905"
                           xFract="0.75225711"
                           y3="6.33083"
                           yFract="0.75009834"
                           z3="6.4126"
                           zFract="0.28859586"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.19515"
                           xFract="0.49705569"
                           y3="4.22605"
                           yFract="0.50071682"
                           z3="6.4003"
                           zFract="0.2880423"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="2.0850"
                           xFract="0.24703791"
                           y3="0.02121"
                           yFract="0.00251303"
                           z3="8.51824"
                           zFract="0.38335914"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01297"
                           xFract="0.00153673"
                           y3="6.34525"
                           yFract="0.75180687"
                           z3="8.66835"
                           zFract="0.39011476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.01512"
                           xFract="0.00179147"
                           y3="4.23496"
                           yFract="0.50177251"
                           z3="6.42533"
                           zFract="0.28916877"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08925"
                           xFract="0.24754147"
                           y3="4.22426"
                           yFract="0.50050474"
                           z3="8.68465"
                           zFract="0.39084833"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.21234"
                           xFract="0.49909242"
                           y3="2.13186"
                           yFract="0.25259005"
                           z3="8.51507"
                           zFract="0.38321647"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20872"
                           xFract="0.49866351"
                           y3="6.33786"
                           yFract="0.75093128"
                           z3="8.55001"
                           zFract="0.38478893"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09601"
                           xFract="0.24834242"
                           y3="4.24187"
                           yFract="0.50259123"
                           z3="4.22022"
                           zFract="0.18992889"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.37585"
                           xFract="0.75543246"
                           y3="4.24398"
                           yFract="0.50284123"
                           z3="8.51887"
                           zFract="0.38338749"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.31671"
                           xFract="0.74842536"
                           y3="0.00125"
                           yFract="0.0001481"
                           z3="4.30589"
                           zFract="0.19378443"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="-0.00434"
                           xFract="-0.00051422"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="4.25499"
                           zFract="0.1914937"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20497"
                           xFract="0.49821919"
                           y3="2.11127"
                           yFract="0.25015047"
                           z3="4.24057"
                           zFract="0.19084473"/>
                     <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="-0.01696"
                           xFract="-0.00200948"
                           y3="2.08945"
                           yFract="0.24756517"
                           z3="6.3811"
                           zFract="0.28717822"/>
                     <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="2.10031"
                           xFract="0.2488519"
                           y3="0.01876"
                           yFract="0.00222275"
                           z3="6.43202"
                           zFract="0.28946985"/>
                     <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="0.01464"
                           xFract="0.0017346"
                           y3="0.05427"
                           yFract="0.00643009"
                           z3="4.28488"
                           zFract="0.19283888"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00622"
                           xFract="0.00073697"
                           y3="0.09019"
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         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:energies">
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                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.03549273</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.02893751</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.03221512</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3094</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8680623E-04</array>
                  </module>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a19 a61" order="S"/>
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                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a32 a77" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a33 a80" order="S"/>
                  <bond atomRefs2="a33 a70" order="S"/>
                  <bond atomRefs2="a34 a64" order="S"/>
                  <bond atomRefs2="a34 a69" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a34 a66" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a75" order="S"/>
                  <bond atomRefs2="a35 a78" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a36 a80" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a39 a69" order="S"/>
                  <bond atomRefs2="a39 a61" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a76" 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>
