<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a11"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a25"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.2500"
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                        zFract="0.09495"/>
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                        xFract="0.5000"
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                  <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="a35 a48" order="S"/>
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                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
                  <bond atomRefs2="a36 a77" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a68" order="S"/>
                  <bond atomRefs2="a37 a61" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a67" order="S"/>
                  <bond atomRefs2="a39 a72" order="S"/>
                  <bond atomRefs2="a39 a77" order="S"/>
                  <bond atomRefs2="a39 a74" order="S"/>
                  <bond atomRefs2="a39 a76" order="S"/>
                  <bond atomRefs2="a39 a52" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a40 a79" order="S"/>
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                  <bond atomRefs2="a40 a74" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
               </bondArray>
               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">590.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.02</scalar>
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Ni 02Aug2007|PAW_PBE Mg 13Apr2007|PAW_PBE Cu 22Jun2005|PAW_PBE Zn 06Sep2000|PAW_PBE O 08Apr2002</array>
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                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">10 10 10 10 40</array>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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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>
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                           id="a1"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a6"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
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                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
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                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a18 a58" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
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                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
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                     <bond atomRefs2="a25 a54" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a44" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a79" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a76" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
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                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.3296"
                           xFract="0.74995261"
                           y3="-0.00402"
                           yFract="-0.0004763"
                           z3="8.43134"
                           zFract="0.37944824"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00083"
                           xFract="0.00009834"
                           y3="2.11037"
                           yFract="0.25004384"
                           z3="4.21355"
                           zFract="0.18962871"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11032"
                           xFract="0.25003791"
                           y3="4.21868"
                           yFract="0.4998436"
                           z3="4.21357"
                           zFract="0.18962961"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11133"
                           xFract="0.25015758"
                           y3="-0.00188"
                           yFract="-0.00022275"
                           z3="8.42841"
                           zFract="0.37931638"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32557"
                           xFract="0.74947512"
                           y3="0.00108"
                           yFract="0.00012796"
                           z3="4.22127"
                           zFract="0.18997615"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="-0.0010"
                           xFract="-0.00011848"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="6.3342"
                           zFract="0.28506751"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00075"
                           xFract="-0.00008886"
                           y3="6.33962"
                           yFract="0.75113981"
                           z3="8.4278"
                           zFract="0.37928893"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11391"
                           xFract="0.25046327"
                           y3="2.10269"
                           yFract="0.24913389"
                           z3="6.33725"
                           zFract="0.28520477"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22127"
                           xFract="0.50015047"
                           y3="6.33621"
                           yFract="0.75073578"
                           z3="4.22649"
                           zFract="0.19021107"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22077"
                           xFract="0.50009123"
                           y3="6.34771"
                           yFract="0.75209834"
                           z3="8.41782"
                           zFract="0.37883978"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34193"
                           xFract="0.75141351"
                           y3="4.22145"
                           yFract="0.5001718"
                           z3="8.42321"
                           zFract="0.37908236"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09806"
                           xFract="0.24858531"
                           y3="4.2190"
                           yFract="0.49988152"
                           z3="8.4228"
                           zFract="0.37906391"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00231"
                           xFract="0.0002737"
                           y3="0.00373"
                           yFract="0.00044194"
                           z3="6.33587"
                           zFract="0.28514266"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.21508"
                           xFract="0.49941706"
                           y3="0.00446"
                           yFract="0.00052844"
                           z3="6.34155"
                           zFract="0.28539829"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21989"
                           xFract="0.49998697"
                           y3="2.10587"
                           yFract="0.24951066"
                           z3="4.21918"
                           zFract="0.18988209"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32896"
                           xFract="0.74987678"
                           y3="4.22055"
                           yFract="0.50006517"
                           z3="4.21396"
                           zFract="0.18964716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11469"
                           xFract="0.25055569"
                           y3="0.00203"
                           yFract="0.00024052"
                           z3="4.21691"
                           zFract="0.18977993"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.11089"
                           xFract="0.25010545"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="6.3419"
                           zFract="0.28541404"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32695"
                           xFract="0.74963863"
                           y3="2.10681"
                           yFract="0.24962204"
                           z3="6.3343"
                           zFract="0.28507201"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00126"
                           xFract="-0.00014929"
                           y3="6.33194"
                           yFract="0.75022986"
                           z3="4.2080"
                           zFract="0.18937894"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2183"
                           xFract="0.49979858"
                           y3="2.09799"
                           yFract="0.24857701"
                           z3="8.44227"
                           zFract="0.37994014"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00177"
                           xFract="0.00020972"
                           y3="2.10168"
                           yFract="0.24901422"
                           z3="8.44811"
                           zFract="0.38020297"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.22039"
                           xFract="0.50004621"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="6.3249"
                           zFract="0.28464896"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32908"
                           xFract="0.749891"
                           y3="6.33309"
                           yFract="0.75036611"
                           z3="6.34112"
                           zFract="0.28537894"/>
                     <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="0.0162"
                           xFract="0.00191943"
                           y3="2.11073"
                           yFract="0.25008649"
                           z3="6.29634"
                           zFract="0.28336364"/>
                     <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="2.08029"
                           xFract="0.24647986"
                           y3="0.01925"
                           yFract="0.00228081"
                           z3="6.32511"
                           zFract="0.28465842"/>
                     <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="-0.03015"
                           xFract="-0.00357227"
                           y3="0.01458"
                           yFract="0.00172749"
                           z3="4.22681"
                           zFract="0.19022547"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00064"
                           xFract="-0.00007583"
                           y3="-0.00787"
                           yFract="-0.00093246"
                           z3="8.43877"
                           zFract="0.37978263"/>
                     <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="2.08413"
                           xFract="0.24693483"
                           y3="2.13328"
                           yFract="0.25275829"
                           z3="4.2330"
                           zFract="0.19050405"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10821"
                           xFract="0.24978791"
                           y3="2.11188"
                           yFract="0.25022275"
                           z3="8.44918"
                           zFract="0.38025113"/>
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                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49798934"
                           y3="2.10582"
                           yFract="0.24950474"
                           z3="6.32136"
                           zFract="0.28448965"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.36211"
                           xFract="0.7538045"
                           y3="0.00268"
                           yFract="0.00031754"
                           z3="6.31054"
                           zFract="0.2840027"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.50375"
                           y3="-0.02701"
                           yFract="-0.00320024"
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                           zFract="0.18946265"/>
                     <atom elementType="O"
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                           x3="4.22116"
                           xFract="0.50013744"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="8.44943"
                           zFract="0.38026238"/>
                     <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="6.35428"
                           xFract="0.75287678"
                           y3="2.07501"
                           yFract="0.24585427"
                           z3="4.22164"
                           zFract="0.1899928"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33185"
                           xFract="0.75021919"
                           y3="2.11259"
                           yFract="0.25030687"
                           z3="8.46225"
                           zFract="0.38083933"/>
                     <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="0.00233"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.33227"
                           xFract="0.75026896"
                           y3="-0.01446"
                           yFract="-0.00171327"
                           z3="8.41875"
                           zFract="0.37888164"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00378"
                           xFract="0.00044787"
                           y3="2.10692"
                           yFract="0.24963507"
                           z3="4.20267"
                           zFract="0.18913906"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10929"
                           xFract="0.24991588"
                           y3="4.21988"
                           yFract="0.49998578"
                           z3="4.1978"
                           zFract="0.18891989"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11051"
                           xFract="0.25006043"
                           y3="-0.01076"
                           yFract="-0.00127488"
                           z3="8.40943"
                           zFract="0.3784622"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32946"
                           xFract="0.74993602"
                           y3="-0.00337"
                           yFract="-0.00039929"
                           z3="4.22558"
                           zFract="0.19017012"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00653"
                           xFract="0.0007737"
                           y3="4.20943"
                           yFract="0.49874763"
                           z3="6.33649"
                           zFract="0.28517057"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0025"
                           xFract="-0.00029621"
                           y3="6.35526"
                           yFract="0.75299289"
                           z3="8.42538"
                           zFract="0.37918002"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10567"
                           xFract="0.24948697"
                           y3="2.09492"
                           yFract="0.24821327"
                           z3="6.34876"
                           zFract="0.28572277"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22264"
                           xFract="0.5003128"
                           y3="6.34593"
                           yFract="0.75188744"
                           z3="4.23396"
                           zFract="0.19054725"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22251"
                           xFract="0.50029739"
                           y3="6.36398"
                           yFract="0.75402607"
                           z3="8.3937"
                           zFract="0.37775428"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35527"
                           xFract="0.75299408"
                           y3="4.22817"
                           yFract="0.50096801"
                           z3="8.40849"
                           zFract="0.37841989"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08506"
                           xFract="0.24704502"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="8.39701"
                           zFract="0.37790324"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="0.01472"
                           yFract="0.00174408"
                           z3="6.34004"
                           zFract="0.28533033"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20829"
                           xFract="0.49861256"
                           y3="0.01163"
                           yFract="0.00137796"
                           z3="6.35835"
                           zFract="0.28615437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21778"
                           xFract="0.49973697"
                           y3="2.09629"
                           yFract="0.24837559"
                           z3="4.21502"
                           zFract="0.18969487"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32672"
                           xFract="0.74961137"
                           y3="4.22138"
                           yFract="0.50016351"
                           z3="4.19895"
                           zFract="0.18897165"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12318"
                           xFract="0.25156161"
                           y3="0.00881"
                           yFract="0.00104384"
                           z3="4.21305"
                           zFract="0.18960621"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10705"
                           xFract="0.24965047"
                           y3="6.35003"
                           yFract="0.75237322"
                           z3="6.36744"
                           zFract="0.28656346"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32741"
                           xFract="0.74969313"
                           y3="2.09357"
                           yFract="0.24805332"
                           z3="6.34972"
                           zFract="0.28576598"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00314"
                           xFract="-0.00037204"
                           y3="6.33866"
                           yFract="0.75102607"
                           z3="4.1939"
                           zFract="0.18874437"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21663"
                           xFract="0.49960071"
                           y3="2.09022"
                           yFract="0.2476564"
                           z3="8.4624"
                           zFract="0.38084608"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0039"
                           xFract="0.00046209"
                           y3="2.08413"
                           yFract="0.24693483"
                           z3="8.46681"
                           zFract="0.38104455"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21746"
                           xFract="0.49969905"
                           y3="4.20439"
                           yFract="0.49815047"
                           z3="6.3224"
                           zFract="0.28453645"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33239"
                           xFract="0.75028318"
                           y3="6.34755"
                           yFract="0.75207938"
                           z3="6.36744"
                           zFract="0.28656346"/>
                     <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="0.04061"
                           xFract="0.00481161"
                           y3="2.12229"
                           yFract="0.25145616"
                           z3="6.2399"
                           zFract="0.28082358"/>
                     <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="2.01916"
                           xFract="0.23923697"
                           y3="0.04534"
                           yFract="0.00537204"
                           z3="6.30658"
                           zFract="0.28382448"/>
                     <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="-0.09729"
                           xFract="-0.01152725"
                           y3="0.02563"
                           yFract="0.00303673"
                           z3="4.22777"
                           zFract="0.19026868"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0023"
                           xFract="-0.00027251"
                           y3="-0.01485"
                           yFract="-0.00175948"
                           z3="8.43787"
                           zFract="0.37974212"/>
                     <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="2.02729"
                           xFract="0.24020024"
                           y3="2.18737"
                           yFract="0.25916706"
                           z3="4.2441"
                           zFract="0.1910036"/>
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                           id="a50"
                           x3="2.10214"
                           xFract="0.24906872"
                           y3="2.1118"
                           yFract="0.25021327"
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                           zFract="0.38115842"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49526066"
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                           yFract="0.24847393"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                     <bond atomRefs2="a33 a66" order="S"/>
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                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a38 a67" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="6.33443"
                           xFract="0.75052488"
                           y3="-0.01749"
                           yFract="-0.00207227"
                           z3="8.41839"
                           zFract="0.37886544"/>
                     <atom elementType="Ni"
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                           x3="0.00494"
                           xFract="0.00058531"
                           y3="2.10428"
                           yFract="0.24932227"
                           z3="4.2015"
                           zFract="0.18908641"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10831"
                           xFract="0.24979976"
                           y3="4.22193"
                           yFract="0.50022867"
                           z3="4.19338"
                           zFract="0.18872097"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10868"
                           xFract="0.2498436"
                           y3="-0.01481"
                           yFract="-0.00175474"
                           z3="8.40767"
                           zFract="0.37838299"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33629"
                           xFract="0.75074526"
                           y3="-0.00735"
                           yFract="-0.00087085"
                           z3="4.2270"
                           zFract="0.19023402"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01247"
                           xFract="0.00147749"
                           y3="4.20428"
                           yFract="0.49813744"
                           z3="6.33356"
                           zFract="0.2850387"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00293"
                           xFract="-0.00034716"
                           y3="6.35632"
                           yFract="0.75311848"
                           z3="8.43513"
                           zFract="0.37961881"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09647"
                           xFract="0.24839692"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="6.3490"
                           zFract="0.28573357"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22232"
                           xFract="0.50027488"
                           y3="6.34638"
                           yFract="0.75194076"
                           z3="4.23246"
                           zFract="0.19047975"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22293"
                           xFract="0.50034716"
                           y3="6.35768"
                           yFract="0.75327962"
                           z3="8.39874"
                           zFract="0.3779811"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3526"
                           xFract="0.75267773"
                           y3="4.23122"
                           yFract="0.50132938"
                           z3="8.41454"
                           zFract="0.37869217"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08796"
                           xFract="0.24738863"
                           y3="4.22274"
                           yFract="0.50032464"
                           z3="8.39615"
                           zFract="0.37786454"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0048"
                           xFract="0.00056872"
                           y3="0.01839"
                           yFract="0.00217891"
                           z3="6.33675"
                           zFract="0.28518227"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="4.20853"
                           xFract="0.498641"
                           y3="0.01208"
                           yFract="0.00143128"
                           z3="6.35795"
                           zFract="0.28613636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21648"
                           xFract="0.49958294"
                           y3="2.09394"
                           yFract="0.24809716"
                           z3="4.21286"
                           zFract="0.18959766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32625"
                           xFract="0.74955569"
                           y3="4.22141"
                           yFract="0.50016706"
                           z3="4.19466"
                           zFract="0.18877858"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12429"
                           xFract="0.25169313"
                           y3="0.01133"
                           yFract="0.00134242"
                           z3="4.21329"
                           zFract="0.18961701"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10366"
                           xFract="0.24924882"
                           y3="6.3542"
                           yFract="0.7528673"
                           z3="6.37245"
                           zFract="0.28678893"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.33065"
                           xFract="0.75007701"
                           y3="2.0879"
                           yFract="0.24738152"
                           z3="6.35539"
                           zFract="0.28602115"/>
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                           id="a33"
                           x3="-0.00317"
                           xFract="-0.00037559"
                           y3="6.34124"
                           yFract="0.75133175"
                           z3="4.19594"
                           zFract="0.18883618"/>
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                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21716"
                           xFract="0.49966351"
                           y3="2.09665"
                           yFract="0.24841825"
                           z3="8.47313"
                           zFract="0.38132898"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.00359"
                           xFract="0.00042536"
                           y3="2.08056"
                           yFract="0.24651185"
                           z3="8.47096"
                           zFract="0.38123132"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21516"
                           xFract="0.49942654"
                           y3="4.20231"
                           yFract="0.49790403"
                           z3="6.32525"
                           zFract="0.28466472"/>
                     <atom elementType="Zn"
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                           x3="6.33546"
                           xFract="0.75064692"
                           y3="6.35413"
                           yFract="0.752859"
                           z3="6.37373"
                           zFract="0.28684653"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.04115"
                           xFract="0.00487559"
                           y3="2.12923"
                           yFract="0.25227844"
                           z3="6.23462"
                           zFract="0.28058596"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a18 a51" order="S"/>
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                     <bond atomRefs2="a18 a75" order="S"/>
                     <bond atomRefs2="a18 a48" order="S"/>
                     <bond atomRefs2="a19 a46" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
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                     <bond atomRefs2="a19 a42" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
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                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.33286"
                           xFract="0.75033886"
                           y3="-0.01512"
                           yFract="-0.00179147"
                           z3="8.42291"
                           zFract="0.37906886"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00175"
                           xFract="0.00020735"
                           y3="2.10619"
                           yFract="0.24954858"
                           z3="4.19562"
                           zFract="0.18882178"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10591"
                           xFract="0.2495154"
                           y3="4.22922"
                           yFract="0.50109242"
                           z3="4.18977"
                           zFract="0.18855851"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="-0.01278"
                           yFract="-0.00151422"
                           z3="8.40603"
                           zFract="0.37830918"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33887"
                           xFract="0.75105095"
                           y3="-0.00672"
                           yFract="-0.00079621"
                           z3="4.22445"
                           zFract="0.19011926"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00836"
                           xFract="0.00099052"
                           y3="4.20759"
                           yFract="0.49852962"
                           z3="6.32549"
                           zFract="0.28467552"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00221"
                           xFract="-0.00026185"
                           y3="6.3519"
                           yFract="0.75259479"
                           z3="8.43839"
                           zFract="0.37976553"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09906"
                           xFract="0.24870379"
                           y3="2.09765"
                           yFract="0.24853673"
                           z3="6.34404"
                           zFract="0.28551035"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22112"
                           xFract="0.5001327"
                           y3="6.34509"
                           yFract="0.75178791"
                           z3="4.23411"
                           zFract="0.19055401"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22213"
                           xFract="0.50025237"
                           y3="6.35915"
                           yFract="0.75345379"
                           z3="8.40619"
                           zFract="0.37831638"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3568"
                           xFract="0.75317536"
                           y3="4.22975"
                           yFract="0.50115521"
                           z3="8.41253"
                           zFract="0.37860171"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08431"
                           xFract="0.24695616"
                           y3="4.22052"
                           yFract="0.50006161"
                           z3="8.3954"
                           zFract="0.37783078"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00221"
                           xFract="0.00026185"
                           y3="0.01766"
                           yFract="0.00209242"
                           z3="6.32957"
                           zFract="0.28485914"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20713"
                           xFract="0.49847512"
                           y3="0.01392"
                           yFract="0.00164929"
                           z3="6.35571"
                           zFract="0.28603555"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21682"
                           xFract="0.49962322"
                           y3="2.09389"
                           yFract="0.24809123"
                           z3="4.21174"
                           zFract="0.18954725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32631"
                           xFract="0.7495628"
                           y3="4.21948"
                           yFract="0.49993839"
                           z3="4.19308"
                           zFract="0.18870747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12388"
                           xFract="0.25164455"
                           y3="0.01418"
                           yFract="0.00168009"
                           z3="4.21186"
                           zFract="0.18955266"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10105"
                           xFract="0.24893957"
                           y3="6.35925"
                           yFract="0.75346564"
                           z3="6.36829"
                           zFract="0.28660171"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32863"
                           xFract="0.74983768"
                           y3="2.08988"
                           yFract="0.24761611"
                           z3="6.3574"
                           zFract="0.28611161"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00114"
                           xFract="-0.00013507"
                           y3="6.33822"
                           yFract="0.75097393"
                           z3="4.20075"
                           zFract="0.18905266"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2160"
                           xFract="0.49952607"
                           y3="2.09789"
                           yFract="0.24856517"
                           z3="8.47946"
                           zFract="0.38161386"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00459"
                           xFract="0.00054384"
                           y3="2.08154"
                           yFract="0.24662796"
                           z3="8.47924"
                           zFract="0.38160396"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21622"
                           xFract="0.49955213"
                           y3="4.19953"
                           yFract="0.49757464"
                           z3="6.31775"
                           zFract="0.28432718"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3403"
                           xFract="0.75122038"
                           y3="6.3543"
                           yFract="0.75287915"
                           z3="6.37284"
                           zFract="0.28680648"/>
                     <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="0.03487"
                           xFract="0.00413152"
                           y3="2.13223"
                           yFract="0.25263389"
                           z3="6.23716"
                           zFract="0.28070027"/>
                     <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="2.0068"
                           xFract="0.23777251"
                           y3="0.04272"
                           yFract="0.00506161"
                           z3="6.28505"
                           zFract="0.28285554"/>
                     <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="-0.11279"
                           xFract="-0.01336374"
                           y3="0.01086"
                           yFract="0.00128673"
                           z3="4.21316"
                           zFract="0.18961116"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00359"
                           xFract="-0.00042536"
                           y3="-0.00875"
                           yFract="-0.00103673"
                           z3="8.43781"
                           zFract="0.37973942"/>
                     <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="2.00595"
                           xFract="0.2376718"
                           y3="2.21123"
                           yFract="0.26199408"
                           z3="4.22668"
                           zFract="0.19021962"/>
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                           x3="2.10041"
                           xFract="0.24886374"
                           y3="2.11029"
                           yFract="0.25003436"
                           z3="8.47484"
                           zFract="0.38140594"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18114"
                           xFract="0.49539573"
                           y3="2.09054"
                           yFract="0.24769431"
                           z3="6.29145"
                           zFract="0.28314356"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76159953"
                           y3="0.01223"
                           yFract="0.00144905"
                           z3="6.27549"
                           zFract="0.28242529"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51436611"
                           y3="-0.06052"
                           yFract="-0.00717062"
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                           zFract="0.18940684"/>
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                           xFract="0.50057583"
                           y3="0.00282"
                           yFract="0.00033412"
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                           zFract="0.38063366"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.43423"
                           xFract="0.76234953"
                           y3="1.97102"
                           yFract="0.23353318"
                           z3="4.22617"
                           zFract="0.19019667"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34101"
                           xFract="0.7513045"
                           y3="2.11601"
                           yFract="0.25071209"
                           z3="8.49466"
                           zFract="0.38229793"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01012"
                           xFract="0.00119905"
                           y3="6.31249"
                           yFract="0.74792536"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.9">
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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="0.752391"
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                           y3="6.34458"
                           yFract="0.75172749"
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                           xFract="0.5000"
                           y3="4.2200"
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                           yFract="0.75355687"
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                           yFract="0.50107227"
                           z3="8.41147"
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                           xFract="0.0000"
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                           y3="4.21958"
                           yFract="0.49995024"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           y3="0.01721"
                           yFract="0.0020391"
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                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           yFract="0.7500"
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                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.33077"
                           xFract="0.75009123"
                           y3="-0.01199"
                           yFract="-0.00142062"
                           z3="8.42807"
                           zFract="0.37930108"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00203"
                           xFract="-0.00024052"
                           y3="2.10874"
                           yFract="0.24985071"
                           z3="4.18915"
                           zFract="0.1885306"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10335"
                           xFract="0.24921209"
                           y3="4.23714"
                           yFract="0.50203081"
                           z3="4.18636"
                           zFract="0.18840504"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11159"
                           xFract="0.25018839"
                           y3="-0.00988"
                           yFract="-0.00117062"
                           z3="8.40444"
                           zFract="0.37823762"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34078"
                           xFract="0.75127725"
                           y3="-0.00541"
                           yFract="-0.000641"
                           z3="4.22134"
                           zFract="0.1899793"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00284"
                           xFract="0.00033649"
                           y3="4.21209"
                           yFract="0.4990628"
                           z3="6.3168"
                           zFract="0.28428443"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00133"
                           xFract="-0.00015758"
                           y3="6.34674"
                           yFract="0.75198341"
                           z3="8.44062"
                           zFract="0.37986589"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10337"
                           xFract="0.24921445"
                           y3="2.0983"
                           yFract="0.24861374"
                           z3="6.33841"
                           zFract="0.28525698"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21982"
                           xFract="0.49997867"
                           y3="6.34355"
                           yFract="0.75160545"
                           z3="4.2362"
                           zFract="0.19064806"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22116"
                           xFract="0.50013744"
                           y3="6.36176"
                           yFract="0.75376303"
                           z3="8.41387"
                           zFract="0.37866202"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.36195"
                           xFract="0.75378555"
                           y3="4.22764"
                           yFract="0.50090521"
                           z3="8.40935"
                           zFract="0.3784586"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.07975"
                           xFract="0.24641588"
                           y3="4.2177"
                           yFract="0.49972749"
                           z3="8.39467"
                           zFract="0.37779793"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00066"
                           xFract="-0.0000782"
                           y3="0.01629"
                           yFract="0.00193009"
                           z3="6.32195"
                           zFract="0.2845162"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20551"
                           xFract="0.49828318"
                           y3="0.01594"
                           yFract="0.00188863"
                           z3="6.35325"
                           zFract="0.28592484"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2174"
                           xFract="0.49969194"
                           y3="2.0942"
                           yFract="0.24812796"
                           z3="4.21079"
                           zFract="0.1895045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32646"
                           xFract="0.74958057"
                           y3="4.2173"
                           yFract="0.49968009"
                           z3="4.19195"
                           zFract="0.18865662"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12325"
                           xFract="0.25156991"
                           y3="0.01702"
                           yFract="0.00201659"
                           z3="4.21022"
                           zFract="0.18947885"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.09861"
                           xFract="0.24865047"
                           y3="6.36433"
                           yFract="0.75406754"
                           z3="6.36284"
                           zFract="0.28635644"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32587"
                           xFract="0.74951066"
                           y3="2.09297"
                           yFract="0.24798223"
                           z3="6.35883"
                           zFract="0.28617597"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00117"
                           xFract="0.00013863"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="4.20588"
                           zFract="0.18928353"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21461"
                           xFract="0.49936137"
                           y3="2.09833"
                           yFract="0.2486173"
                           z3="8.48502"
                           zFract="0.38186409"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00576"
                           xFract="0.00068246"
                           y3="2.08319"
                           yFract="0.24682346"
                           z3="8.48798"
                           zFract="0.3819973"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21775"
                           xFract="0.49973341"
                           y3="4.1967"
                           yFract="0.49723934"
                           z3="6.30885"
                           zFract="0.28392664"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34532"
                           xFract="0.75181517"
                           y3="6.35351"
                           yFract="0.75278555"
                           z3="6.3709"
                           zFract="0.28671917"/>
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                           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="0.02769"
                           xFract="0.00328081"
                           y3="2.13458"
                           yFract="0.25291232"
                           z3="6.24082"
                           zFract="0.28086499"/>
                     <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="2.00791"
                           xFract="0.23790403"
                           y3="0.04141"
                           yFract="0.0049064"
                           z3="6.27085"
                           zFract="0.28221647"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01311611"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="4.20448"
                           zFract="0.18922052"/>
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                           id="a47"
                           x3="-0.00443"
                           xFract="-0.00052488"
                           y3="-0.00567"
                           yFract="-0.0006718"
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                           zFract="0.37972502"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.23673223"
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                           yFract="0.26317062"
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                           zFract="0.18964266"/>
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                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a37 a61" order="S"/>
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                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.33166"
                           xFract="0.75019668"
                           y3="-0.01333"
                           yFract="-0.00157938"
                           z3="8.42587"
                           zFract="0.37920207"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="-0.00042"
                           xFract="-0.00004976"
                           y3="2.10765"
                           yFract="0.24972156"
                           z3="4.1919"
                           zFract="0.18865437"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10444"
                           xFract="0.24934123"
                           y3="4.23377"
                           yFract="0.50163152"
                           z3="4.18781"
                           zFract="0.1884703"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11088"
                           xFract="0.25010427"
                           y3="-0.01111"
                           yFract="-0.00131635"
                           z3="8.40512"
                           zFract="0.37826823"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33997"
                           xFract="0.75118128"
                           y3="-0.00597"
                           yFract="-0.00070735"
                           z3="4.22267"
                           zFract="0.19003915"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00519"
                           xFract="0.00061493"
                           y3="4.21017"
                           yFract="0.49883531"
                           z3="6.3205"
                           zFract="0.28445095"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0017"
                           xFract="-0.00020142"
                           y3="6.34893"
                           yFract="0.75224289"
                           z3="8.43967"
                           zFract="0.37982313"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10153"
                           xFract="0.24899645"
                           y3="2.09803"
                           yFract="0.24858175"
                           z3="6.3408"
                           zFract="0.28536454"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22038"
                           xFract="0.50004502"
                           y3="6.34421"
                           yFract="0.75168365"
                           z3="4.23531"
                           zFract="0.19060801"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22157"
                           xFract="0.50018602"
                           y3="6.36065"
                           yFract="0.75363152"
                           z3="8.4106"
                           zFract="0.37851485"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35976"
                           xFract="0.75352607"
                           y3="4.22854"
                           yFract="0.50101185"
                           z3="8.41071"
                           zFract="0.3785198"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08169"
                           xFract="0.24664573"
                           y3="4.2189"
                           yFract="0.49986967"
                           z3="8.39498"
                           zFract="0.37781188"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.00056"
                           xFract="0.00006635"
                           y3="0.01688"
                           yFract="0.0020"
                           z3="6.32519"
                           zFract="0.28466202"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.2062"
                           xFract="0.49836493"
                           y3="0.01508"
                           yFract="0.00178673"
                           z3="6.3543"
                           zFract="0.2859721"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21715"
                           xFract="0.49966232"
                           y3="2.09407"
                           yFract="0.24811256"
                           z3="4.2112"
                           zFract="0.18952295"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32639"
                           xFract="0.74957227"
                           y3="4.21823"
                           yFract="0.49979028"
                           z3="4.19243"
                           zFract="0.18867822"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12352"
                           xFract="0.2516019"
                           y3="0.01581"
                           yFract="0.00187322"
                           z3="4.21092"
                           zFract="0.18951035"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.09965"
                           xFract="0.2487737"
                           y3="6.36217"
                           yFract="0.75381161"
                           z3="6.36516"
                           zFract="0.28646085"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32705"
                           xFract="0.74965047"
                           y3="2.09166"
                           yFract="0.24782701"
                           z3="6.35822"
                           zFract="0.28614851"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00019"
                           xFract="0.00002251"
                           y3="6.33605"
                           yFract="0.75071682"
                           z3="4.2037"
                           zFract="0.18918542"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.2152"
                           xFract="0.49943128"
                           y3="2.09814"
                           yFract="0.24859479"
                           z3="8.48265"
                           zFract="0.38175743"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00526"
                           xFract="0.00062322"
                           y3="2.08249"
                           yFract="0.24674052"
                           z3="8.48426"
                           zFract="0.38182988"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2171"
                           xFract="0.4996564"
                           y3="4.19791"
                           yFract="0.4973827"
                           z3="6.31264"
                           zFract="0.28409721"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.34318"
                           xFract="0.75156161"
                           y3="6.35385"
                           yFract="0.75282583"
                           z3="6.37172"
                           zFract="0.28675608"/>
                     <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="0.03075"
                           xFract="0.00364336"
                           y3="2.13358"
                           yFract="0.25279384"
                           z3="6.23926"
                           zFract="0.28079478"/>
                     <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="2.00744"
                           xFract="0.23784834"
                           y3="0.04197"
                           yFract="0.00497275"
                           z3="6.2769"
                           zFract="0.28248875"/>
                     <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="-0.11159"
                           xFract="-0.01322156"
                           y3="0.00623"
                           yFract="0.00073815"
                           z3="4.20818"
                           zFract="0.18938704"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00407"
                           xFract="-0.00048223"
                           y3="-0.00698"
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                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
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                     <bond atomRefs2="a21 a45" order="S"/>
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                     <bond atomRefs2="a22 a41" order="S"/>
                     <bond atomRefs2="a22 a45" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a78" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a71" order="S"/>
                     <bond atomRefs2="a24 a79" order="S"/>
                     <bond atomRefs2="a25 a56" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a25 a57" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
                     <bond atomRefs2="a28 a68" order="S"/>
                     <bond atomRefs2="a28 a63" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a28 a71" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a48" order="S"/>
                     <bond atomRefs2="a29 a75" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a62" order="S"/>
                     <bond atomRefs2="a31 a70" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a32 a60" order="S"/>
                     <bond atomRefs2="a32 a54" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a74" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a61" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a59" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a63" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a68" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a39 a72" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a74" order="S"/>
                     <bond atomRefs2="a39 a52" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="6.33358"
                           xFract="0.75042417"
                           y3="-0.01156"
                           yFract="-0.00136967"
                           z3="8.4267"
                           zFract="0.37923942"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.00294"
                           xFract="0.00034834"
                           y3="2.11015"
                           yFract="0.25001777"
                           z3="4.19358"
                           zFract="0.18872997"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10435"
                           xFract="0.24933057"
                           y3="4.22833"
                           yFract="0.50098697"
                           z3="4.1902"
                           zFract="0.18857786"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.11017"
                           xFract="0.25002014"
                           y3="-0.00852"
                           yFract="-0.00100948"
                           z3="8.40146"
                           zFract="0.37810351"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34525"
                           xFract="0.75180687"
                           y3="-0.01238"
                           yFract="-0.00146682"
                           z3="4.22654"
                           zFract="0.19021332"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00659"
                           xFract="0.00078081"
                           y3="4.2090"
                           yFract="0.49869668"
                           z3="6.31433"
                           zFract="0.28417327"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0002"
                           xFract="0.0000237"
                           y3="6.34849"
                           yFract="0.75219076"
                           z3="8.44214"
                           zFract="0.37993429"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.09936"
                           xFract="0.24873934"
                           y3="2.10148"
                           yFract="0.24899052"
                           z3="6.33235"
                           zFract="0.28498425"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.22308"
                           xFract="0.50036493"
                           y3="6.34678"
                           yFract="0.75198815"
                           z3="4.2447"
                           zFract="0.1910306"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.22012"
                           xFract="0.50001422"
                           y3="6.35952"
                           yFract="0.75349763"
                           z3="8.41283"
                           zFract="0.37861521"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.35913"
                           xFract="0.75345142"
                           y3="4.22617"
                           yFract="0.50073104"
                           z3="8.40111"
                           zFract="0.37808776"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.08214"
                           xFract="0.24669905"
                           y3="4.21706"
                           yFract="0.49965166"
                           z3="8.38681"
                           zFract="0.37744419"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="-0.00066"
                           xFract="-0.0000782"
                           y3="0.02042"
                           yFract="0.00241943"
                           z3="6.3242"
                           zFract="0.28461746"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="4.20697"
                           xFract="0.49845616"
                           y3="0.01315"
                           yFract="0.00155806"
                           z3="6.35396"
                           zFract="0.2859568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21795"
                           xFract="0.49975711"
                           y3="2.09511"
                           yFract="0.24823578"
                           z3="4.20878"
                           zFract="0.18941404"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.32643"
                           xFract="0.74957701"
                           y3="4.21528"
                           yFract="0.49944076"
                           z3="4.18772"
                           zFract="0.18846625"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12348"
                           xFract="0.25159716"
                           y3="0.02141"
                           yFract="0.00253673"
                           z3="4.20203"
                           zFract="0.18911026"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.10481"
                           xFract="0.24938507"
                           y3="6.36344"
                           yFract="0.75396209"
                           z3="6.36656"
                           zFract="0.28652385"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.32394"
                           xFract="0.74928199"
                           y3="2.09129"
                           yFract="0.24778318"
                           z3="6.35812"
                           zFract="0.28614401"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00139"
                           xFract="-0.00016469"
                           y3="6.33348"
                           yFract="0.75041232"
                           z3="4.20318"
                           zFract="0.18916202"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="4.21309"
                           xFract="0.49918128"
                           y3="2.10276"
                           yFract="0.24914218"
                           z3="8.48528"
                           zFract="0.38187579"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0069"
                           xFract="0.00081754"
                           y3="2.08081"
                           yFract="0.24654147"
                           z3="8.49048"
                           zFract="0.38210981"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21599"
                           xFract="0.49952488"
                           y3="4.20027"
                           yFract="0.49766232"
                           z3="6.31165"
                           zFract="0.28405266"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.33728"
                           xFract="0.75086256"
                           y3="6.35367"
                           yFract="0.7528045"
                           z3="6.37354"
                           zFract="0.28683798"/>
                     <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="0.02995"
                           xFract="0.00354858"
                           y3="2.13667"
                           yFract="0.25315995"
                           z3="6.2321"
                           zFract="0.28047255"/>
                     <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="2.00409"
                           xFract="0.23745142"
                           y3="0.0449"
                           yFract="0.00531991"
                           z3="6.26036"
                           zFract="0.28174437"/>
                     <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="-0.10026"
                           xFract="-0.01187915"
                           y3="0.00205"
                           yFract="0.00024289"
                           z3="4.20381"
                           zFract="0.18919037"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00472"
                           xFract="-0.00055924"
                           y3="-0.00633"
                           yFract="-0.00075"
                           z3="8.4345"
                           zFract="0.37959046"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="1.98726"
                           xFract="0.23545735"
                           y3="2.23021"
                           yFract="0.26424289"
                           z3="4.21248"
                           zFract="0.18958056"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10103"
                           xFract="0.2489372"
                           y3="2.1092"
                           yFract="0.24990521"
                           z3="8.47285"
                           zFract="0.38131638"/>
                     <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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                           xFract="0.49533057"
                           y3="2.07755"
                           yFract="0.24615521"
                           z3="6.28657"
                           zFract="0.28292394"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.76123104"
                           y3="0.01233"
                           yFract="0.0014609"
                           z3="6.2853"
                           zFract="0.28286679"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51474171"
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                           zFract="0.18971287"/>
                     <atom elementType="O"
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                           xFract="0.50050829"
                           y3="0.0087"
                           yFract="0.00103081"
                           z3="8.44992"
                           zFract="0.38028443"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.4538"
                           xFract="0.76466825"
                           y3="1.9686"
                           yFract="0.23324645"
                           z3="4.2209"
                           zFract="0.1899595"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33907"
                           xFract="0.75107464"
                           y3="2.1223"
                           yFract="0.25145735"
                           z3="8.49321"
                           zFract="0.38223267"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.00661"
                           xFract="0.00078318"
                           y3="6.30664"
                           yFract="0.74723223"
                           z3="6.38082"
                           zFract="0.28716562"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.08496"
                           xFract="0.24703318"
                           y3="4.18255"
                           yFract="0.4955628"
                           z3="6.25414"
                           zFract="0.28146445"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a36 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="-0.01203"
                           yFract="-0.00142536"
                           z3="8.42523"
                           zFract="0.37917327"/>
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                           xFract="0.00009953"
                           y3="2.10976"
                           yFract="0.24997156"
                           z3="4.19099"
                           zFract="0.18861341"/>
                     <atom elementType="Ni"
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                           x3="2.10203"
                           xFract="0.24905569"
                           y3="4.23481"
                           yFract="0.50175474"
                           z3="4.18858"
                           zFract="0.18850495"/>
                     <atom elementType="Ni"
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                           x3="2.11069"
                           xFract="0.25008175"
                           y3="-0.00826"
                           yFract="-0.00097867"
                           z3="8.39731"
                           zFract="0.37791674"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75200355"
                           y3="-0.00798"
                           yFract="-0.0009455"
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                           zFract="0.19020882"/>
                     <atom elementType="Ni"
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                           xFract="0.00068009"
                           y3="4.21019"
                           yFract="0.49883768"
                           z3="6.31558"
                           zFract="0.28422952"/>
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                           x3="-0.0000"
                           xFract="0.0000"
                           y3="6.34874"
                           yFract="0.75222038"
                           z3="8.44363"
                           zFract="0.38000135"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24864336"
                           y3="2.10008"
                           yFract="0.24882464"
                           z3="6.32936"
                           zFract="0.28484968"/>
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                           x3="4.2234"
                           xFract="0.50040284"
                           y3="6.34881"
                           yFract="0.75222867"
                           z3="4.24405"
                           zFract="0.19100135"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50005569"
                           y3="6.35982"
                           yFract="0.75353318"
                           z3="8.41293"
                           zFract="0.37861971"/>
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                           xFract="0.75340995"
                           y3="4.22578"
                           yFract="0.50068483"
                           z3="8.39489"
                           zFract="0.37780783"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a16"
                           x3="2.08101"
                           xFract="0.24656517"
                           y3="4.21639"
                           yFract="0.49957227"
                           z3="8.3810"
                           zFract="0.37718272"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00004739"
                           y3="0.02084"
                           yFract="0.00246919"
                           z3="6.32546"
                           zFract="0.28467417"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4983282"
                           y3="0.01443"
                           yFract="0.00170972"
                           z3="6.35555"
                           zFract="0.28602835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21961"
                           xFract="0.49995379"
                           y3="2.09517"
                           yFract="0.24824289"
                           z3="4.20683"
                           zFract="0.18932628"/>
                     <atom elementType="Cu"
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                           x3="6.32562"
                           xFract="0.74948104"
                           y3="4.21362"
                           yFract="0.49924408"
                           z3="4.18367"
                           zFract="0.18828398"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25166825"
                           y3="0.02311"
                           yFract="0.00273815"
                           z3="4.19588"
                           zFract="0.18883348"/>
                     <atom elementType="Zn"
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                           x3="2.10367"
                           xFract="0.24925"
                           y3="6.36585"
                           yFract="0.75424763"
                           z3="6.3668"
                           zFract="0.28653465"/>
                     <atom elementType="Zn"
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.007 0.001 -0.002 0.009 -0.000 -0.004 -0.001 0.005 0.007 -0.000 0.000 -0.001 0.001 0.002 0.002 0.001 -0.001 0.002 0.001 0.002 -0.001 0.003 -0.002 -0.003 -0.003 0.002 -0.006 -0.003 0.000 0.000 0.001 0.003 0.006 -0.001 0.000 -0.003 0.004 0.007 0.007 -0.003 0.007 0.012 0.008 0.010 0.002 0.009 0.013 -0.002 0.006 0.009 -0.001 0.006 0.003 -0.001 0.003 -0.000 0.011 -0.002 0.000 0.005 0.007 0.010 0.001 0.008 -0.002 0.009 0.008 0.006 0.001 0.008 0.008 0.003 0.003 0.006 0.004 -0.001 0.001 0.007 0.000 0.008</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.010 -0.002 0.001 0.011 -0.002 0.003 -0.002 0.010 0.006 -0.002 0.001 -0.000 0.002 0.003 0.004 0.002 -0.001 -0.000 0.003 0.003 0.000 0.003 0.001 -0.001 -0.002 0.002 -0.004 -0.001 0.001 -0.001 0.005 0.005 0.008 0.004 0.006 -0.002 0.001 0.006 0.010 -0.000 0.086 0.147 0.142 0.151 0.025 0.128 0.140 -0.053 0.058 0.120 -0.018 0.077 0.065 0.056 0.039 0.030 0.187 -0.037 -0.007 0.058 0.163 0.161 0.051 0.098 -0.045 0.129 0.117 0.119 0.053 0.105 0.198 0.063 0.095 0.070 0.051 0.001 0.021 0.119 0.057 0.101</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.398 1.017 -0.400 1.442 1.559 -0.752 1.530 1.480 1.437 1.514 0.000 -0.000 0.001 0.001 0.001 0.000 -0.001 -0.001 0.001 0.001 0.030 -0.456 0.127 0.561 0.527 -0.364 0.203 0.558 0.006 0.162 0.013 0.008 0.015 0.015 0.016 0.000 -0.006 0.007 0.016 0.007 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.414 1.015 -0.401 1.462 1.557 -0.752 1.528 1.495 1.450 1.512 0.001 -0.001 0.004 0.005 0.007 0.004 -0.003 0.002 0.005 0.006 0.029 -0.450 0.126 0.557 0.522 -0.360 0.193 0.554 0.007 0.161 0.018 0.015 0.030 0.018 0.023 -0.005 -0.001 0.020 0.033 0.005 0.093 0.160 0.150 0.162 0.027 0.137 0.153 -0.056 0.064 0.129 -0.019 0.083 0.068 0.055 0.043 0.029 0.198 -0.038 -0.007 0.062 0.171 0.172 0.052 0.106 -0.047 0.138 0.125 0.125 0.054 0.113 0.206 0.065 0.098 0.075 0.055 -0.000 0.022 0.125 0.057 0.109</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.232</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.209</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.674</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.115</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.84261639</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.83606965</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.83934302</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5335</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4969188E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="6.33416"
                        xFract="0.75049289"
                        y3="-0.01203"
                        yFract="-0.00142536"
                        z3="8.42523"
                        zFract="0.37917327"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.00084"
                        xFract="0.00009953"
                        y3="2.10976"
                        yFract="0.24997156"
                        z3="4.19099"
                        zFract="0.18861341"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.10203"
                        xFract="0.24905569"
                        y3="4.23481"
                        yFract="0.50175474"
                        z3="4.18858"
                        zFract="0.18850495"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.11069"
                        xFract="0.25008175"
                        y3="-0.00826"
                        yFract="-0.00097867"
                        z3="8.39731"
                        zFract="0.37791674"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.34691"
                        xFract="0.75200355"
                        y3="-0.00798"
                        yFract="-0.0009455"
                        z3="4.22644"
                        zFract="0.19020882"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.00574"
                        xFract="0.00068009"
                        y3="4.21019"
                        yFract="0.49883768"
                        z3="6.31558"
                        zFract="0.28422952"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.0000"
                        xFract="0.0000"
                        y3="6.34874"
                        yFract="0.75222038"
                        z3="8.44363"
                        zFract="0.38000135"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.09855"
                        xFract="0.24864336"
                        y3="2.10008"
                        yFract="0.24882464"
                        z3="6.32936"
                        zFract="0.28484968"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.2234"
                        xFract="0.50040284"
                        y3="6.34881"
                        yFract="0.75222867"
                        z3="4.24405"
                        zFract="0.19100135"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.22047"
                        xFract="0.50005569"
                        y3="6.35982"
                        yFract="0.75353318"
                        z3="8.41293"
                        zFract="0.37861971"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.35878"
                        xFract="0.75340995"
                        y3="4.22578"
                        yFract="0.50068483"
                        z3="8.39489"
                        zFract="0.37780783"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.08101"
                        xFract="0.24656517"
                        y3="4.21639"
                        yFract="0.49957227"
                        z3="8.3810"
                        zFract="0.37718272"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="-0.0004"
                        xFract="-0.00004739"
                        y3="0.02084"
                        yFract="0.00246919"
                        z3="6.32546"
                        zFract="0.28467417"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="4.20589"
                        xFract="0.4983282"
                        y3="0.01443"
                        yFract="0.00170972"
                        z3="6.35555"
                        zFract="0.28602835"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.21961"
                        xFract="0.49995379"
                        y3="2.09517"
                        yFract="0.24824289"
                        z3="4.20683"
                        zFract="0.18932628"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.32562"
                        xFract="0.74948104"
                        y3="4.21362"
                        yFract="0.49924408"
                        z3="4.18367"
                        zFract="0.18828398"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.12408"
                        xFract="0.25166825"
                        y3="0.02311"
                        yFract="0.00273815"
                        z3="4.19588"
                        zFract="0.18883348"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.10367"
                        xFract="0.24925"
                        y3="6.36585"
                        yFract="0.75424763"
                        z3="6.3668"
                        zFract="0.28653465"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.32177"
                        xFract="0.74902488"
                        y3="2.08988"
                        yFract="0.24761611"
                        z3="6.35576"
                        zFract="0.2860378"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="-0.00045"
                        xFract="-0.00005332"
                        y3="6.33374"
                        yFract="0.75044313"
                        z3="4.20319"
                        zFract="0.18916247"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="4.21218"
                        xFract="0.49907346"
                        y3="2.10299"
                        yFract="0.24916943"
                        z3="8.48366"
                        zFract="0.38180288"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="0.00699"
                        xFract="0.0008282"
                        y3="2.08026"
                        yFract="0.2464763"
                        z3="8.49225"
                        zFract="0.38218947"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.21443"
                        xFract="0.49934005"
                        y3="4.19883"
                        yFract="0.49749171"
                        z3="6.31189"
                        zFract="0.28406346"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.33665"
                        xFract="0.75078791"
                        y3="6.35395"
                        yFract="0.75283768"
                        z3="6.37736"
                        zFract="0.2870099"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.0314"
                        xFract="0.00372038"
                        y3="2.13758"
                        yFract="0.25326777"
                        z3="6.22441"
                        zFract="0.28012646"/>
                  <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="2.00172"
                        xFract="0.23717062"
                        y3="0.04811"
                        yFract="0.00570024"
                        z3="6.25395"
                        zFract="0.2814559"/>
                  <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="-0.09448"
                        xFract="-0.01119431"
                        y3="0.00018"
                        yFract="0.00002133"
                        z3="4.20663"
                        zFract="0.18931728"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.00465"
                        xFract="-0.00055095"
                        y3="-0.00542"
                        yFract="-0.00064218"
                        z3="8.43233"
                        zFract="0.3794928"/>
                  <atom elementType="O"
                        id="a48"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a49"
                        x3="1.97914"
                        xFract="0.23449526"
                        y3="2.23371"
                        yFract="0.26465758"
                        z3="4.21528"
                        zFract="0.18970657"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.09977"
                        xFract="0.24878791"
                        y3="2.10842"
                        yFract="0.2498128"
                        z3="8.46949"
                        zFract="0.38116517"/>
                  <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="4.17868"
                        xFract="0.49510427"
                        y3="2.07477"
                        yFract="0.24582583"
                        z3="6.28343"
                        zFract="0.28278263"/>
                  <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="6.42746"
                        xFract="0.76154739"
                        y3="0.01234"
                        yFract="0.00146209"
                        z3="6.28813"
                        zFract="0.28299415"/>
                  <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="4.34253"
                        xFract="0.51451777"
                        y3="-0.04402"
                        yFract="-0.00521564"
                        z3="4.21241"
                        zFract="0.18957741"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.22403"
                        xFract="0.50047749"
                        y3="0.00832"
                        yFract="0.00098578"
                        z3="8.45073"
                        zFract="0.38032088"/>
                  <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="6.46307"
                        xFract="0.76576659"
                        y3="1.96889"
                        yFract="0.23328081"
                        z3="4.22095"
                        zFract="0.18996175"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.34006"
                        xFract="0.75119194"
                        y3="2.12188"
                        yFract="0.25140758"
                        z3="8.49361"
                        zFract="0.38225068"/>
                  <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="0.00706"
                        xFract="0.00083649"
                        y3="6.30709"
                        yFract="0.74728555"
                        z3="6.38094"
                        zFract="0.28717102"/>
                  <atom elementType="O"
                        id="a63"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a64"
                        x3="2.08427"
                        xFract="0.24695142"
                        y3="4.18367"
                        yFract="0.4956955"
                        z3="6.25578"
                        zFract="0.28153825"/>
                  <atom elementType="O"
                        id="a65"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a66"
                        x3="0.10522"
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                        y3="4.21621"
                        yFract="0.49955095"
                        z3="4.19045"
                        zFract="0.18858911"/>
                  <atom elementType="O"
                        id="a67"
                        x3="0.00112"
                        xFract="0.0001327"
                        y3="4.21176"
                        yFract="0.4990237"
                        z3="8.45642"
                        zFract="0.38057696"/>
                  <atom elementType="O"
                        id="a68"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a69"
                        x3="2.1271"
                        xFract="0.25202607"
                        y3="6.24142"
                        yFract="0.73950474"
                        z3="4.24289"
                        zFract="0.19094914"/>
                  <atom elementType="O"
                        id="a70"
                        x3="2.11479"
                        xFract="0.25056754"
                        y3="6.32072"
                        yFract="0.74890047"
                        z3="8.48213"
                        zFract="0.38173402"/>
                  <atom elementType="O"
                        id="a71"
                        x3="4.2200"
                        xFract="0.5000"
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         </module>
      </module>
   </module>
</module>
