<?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="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a16"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a17"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a24"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a30"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a32"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
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                  <bond atomRefs2="a37 a78" order="S"/>
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                  <bond atomRefs2="a39 a44" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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                  <scalar dataType="xsd:double">0.5000</scalar>
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                  <scalar dataType="xsd:string">0</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
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                     <bond atomRefs2="a26 a71" order="S"/>
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                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
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                     <bond atomRefs2="a28 a60" order="S"/>
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                     <bond atomRefs2="a29 a64" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.21901"
                           xFract="0.4998827"
                           y3="6.33422"
                           yFract="0.7505"
                           z3="4.21846"
                           zFract="0.18984968"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33013"
                           xFract="0.7500154"
                           y3="-0.00035"
                           yFract="-0.00004147"
                           z3="4.22273"
                           zFract="0.19004185"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2151"
                           xFract="0.49941943"
                           y3="6.32372"
                           yFract="0.74925592"
                           z3="8.42725"
                           zFract="0.37926418"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22187"
                           xFract="0.50022156"
                           y3="0.00019"
                           yFract="0.00002251"
                           z3="6.32898"
                           zFract="0.28483258"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00081"
                           xFract="0.00009597"
                           y3="6.33076"
                           yFract="0.75009005"
                           z3="4.22636"
                           zFract="0.19020522"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11059"
                           xFract="0.25006991"
                           y3="-0.00283"
                           yFract="-0.00033531"
                           z3="4.21776"
                           zFract="0.18981818"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.01225"
                           xFract="0.00145142"
                           y3="6.3262"
                           yFract="0.74954976"
                           z3="8.4226"
                           zFract="0.37905491"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1033"
                           xFract="0.24920616"
                           y3="4.22569"
                           yFract="0.50067417"
                           z3="4.22557"
                           zFract="0.19016967"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33191"
                           xFract="0.7502263"
                           y3="6.3389"
                           yFract="0.7510545"
                           z3="6.3248"
                           zFract="0.28464446"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33661"
                           xFract="0.75078318"
                           y3="4.21594"
                           yFract="0.49951896"
                           z3="4.21954"
                           zFract="0.18989829"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21263"
                           xFract="0.49912678"
                           y3="2.10972"
                           yFract="0.24996682"
                           z3="8.42259"
                           zFract="0.37905446"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33385"
                           xFract="0.75045616"
                           y3="4.21598"
                           yFract="0.4995237"
                           z3="8.42142"
                           zFract="0.3790018"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20813"
                           xFract="0.4985936"
                           y3="4.21859"
                           yFract="0.49983294"
                           z3="6.33235"
                           zFract="0.28498425"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22327"
                           xFract="0.50038744"
                           y3="2.10525"
                           yFract="0.2494372"
                           z3="4.21679"
                           zFract="0.18977453"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10702"
                           xFract="0.24964692"
                           y3="6.32077"
                           yFract="0.7489064"
                           z3="6.33827"
                           zFract="0.28525068"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00112"
                           xFract="-0.0001327"
                           y3="2.11809"
                           yFract="0.25095853"
                           z3="8.48093"
                           zFract="0.38168002"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00486"
                           xFract="0.00057583"
                           y3="4.22134"
                           yFract="0.50015877"
                           z3="6.34303"
                           zFract="0.2854649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33098"
                           xFract="0.75011611"
                           y3="2.1114"
                           yFract="0.25016588"
                           z3="6.3348"
                           zFract="0.28509451"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10948"
                           xFract="0.24993839"
                           y3="4.22186"
                           yFract="0.50022038"
                           z3="8.47881"
                           zFract="0.38158461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00316"
                           xFract="-0.00037441"
                           y3="2.10845"
                           yFract="0.24981635"
                           z3="4.22384"
                           zFract="0.19009181"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10633"
                           xFract="0.24956517"
                           y3="2.11664"
                           yFract="0.25078673"
                           z3="6.34541"
                           zFract="0.28557201"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32959"
                           xFract="0.74995142"
                           y3="0.00126"
                           yFract="0.00014929"
                           z3="8.44377"
                           zFract="0.38000765"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00158"
                           xFract="-0.0001872"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="6.33505"
                           zFract="0.28510576"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11085"
                           xFract="0.25010071"
                           y3="-0.00098"
                           yFract="-0.00011611"
                           z3="8.4470"
                           zFract="0.38015302"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.00219"
                           xFract="0.00025948"
                           y3="2.09225"
                           yFract="0.24789692"
                           z3="6.27742"
                           zFract="0.28251215"/>
                     <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="2.12826"
                           xFract="0.25216351"
                           y3="-0.00162"
                           yFract="-0.00019194"
                           z3="6.30562"
                           zFract="0.28378128"/>
                     <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="0.00112"
                           xFract="0.0001327"
                           y3="-0.02265"
                           yFract="-0.00268365"
                           z3="4.20439"
                           zFract="0.18921647"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00374"
                           xFract="0.00044313"
                           y3="-0.00563"
                           yFract="-0.00066706"
                           z3="8.46254"
                           zFract="0.38085239"/>
                     <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="2.11515"
                           xFract="0.25061019"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="4.1816"
                           zFract="0.18819082"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11349"
                           xFract="0.25041351"
                           y3="2.10895"
                           yFract="0.24987559"
                           z3="8.4572"
                           zFract="0.38061206"/>
                     <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="4.2187"
                           xFract="0.49984597"
                           y3="2.10906"
                           yFract="0.24988863"
                           z3="6.3515"
                           zFract="0.28584608"/>
                     <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="6.31282"
                           xFract="0.74796445"
                           y3="-0.01543"
                           yFract="-0.0018282"
                           z3="6.30726"
                           zFract="0.28385509"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a69" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a62" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a59" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.21816"
                           xFract="0.49978199"
                           y3="6.33779"
                           yFract="0.75092299"
                           z3="4.21732"
                           zFract="0.18979838"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33024"
                           xFract="0.75002844"
                           y3="-0.00064"
                           yFract="-0.00007583"
                           z3="4.22522"
                           zFract="0.19015392"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21094"
                           xFract="0.49892654"
                           y3="6.31839"
                           yFract="0.74862441"
                           z3="8.41679"
                           zFract="0.37879343"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22345"
                           xFract="0.50040877"
                           y3="0.00036"
                           yFract="0.00004265"
                           z3="6.32847"
                           zFract="0.28480963"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0015"
                           xFract="0.00017773"
                           y3="6.33141"
                           yFract="0.75016706"
                           z3="4.23193"
                           zFract="0.1904559"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11109"
                           xFract="0.25012915"
                           y3="-0.00522"
                           yFract="-0.00061848"
                           z3="4.21604"
                           zFract="0.18974077"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02264"
                           xFract="0.00268246"
                           y3="6.32298"
                           yFract="0.74916825"
                           z3="8.40818"
                           zFract="0.37840594"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09761"
                           xFract="0.24853199"
                           y3="4.23052"
                           yFract="0.50124645"
                           z3="4.23047"
                           zFract="0.19039019"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33353"
                           xFract="0.75041825"
                           y3="6.34644"
                           yFract="0.75194787"
                           z3="6.32074"
                           zFract="0.28446175"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34222"
                           xFract="0.75144787"
                           y3="4.21249"
                           yFract="0.49911019"
                           z3="4.21931"
                           zFract="0.18988794"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20639"
                           xFract="0.49838744"
                           y3="2.10947"
                           yFract="0.2499372"
                           z3="8.40817"
                           zFract="0.37840549"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33711"
                           xFract="0.75084242"
                           y3="4.21257"
                           yFract="0.49911967"
                           z3="8.40601"
                           zFract="0.37830828"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.19806"
                           xFract="0.49740047"
                           y3="4.2174"
                           yFract="0.49969194"
                           z3="6.33469"
                           zFract="0.28508956"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22605"
                           xFract="0.50071682"
                           y3="2.10123"
                           yFract="0.2489609"
                           z3="4.21424"
                           zFract="0.18965977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1045"
                           xFract="0.24934834"
                           y3="6.31294"
                           yFract="0.74797867"
                           z3="6.34563"
                           zFract="0.28558191"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00206"
                           xFract="-0.00024408"
                           y3="2.12496"
                           yFract="0.25177251"
                           z3="8.51597"
                           zFract="0.38325698"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00897"
                           xFract="0.0010628"
                           y3="4.22247"
                           yFract="0.50029265"
                           z3="6.35443"
                           zFract="0.28597795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33181"
                           xFract="0.75021445"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="6.33922"
                           zFract="0.28529343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10904"
                           xFract="0.24988626"
                           y3="4.22344"
                           yFract="0.50040758"
                           z3="8.51206"
                           zFract="0.38308101"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="-0.00584"
                           xFract="-0.00069194"
                           y3="2.10713"
                           yFract="0.24965995"
                           z3="4.22726"
                           zFract="0.19024572"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10322"
                           xFract="0.24919668"
                           y3="2.12228"
                           yFract="0.25145498"
                           z3="6.35883"
                           zFract="0.28617597"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32925"
                           xFract="0.74991114"
                           y3="0.00233"
                           yFract="0.00027607"
                           z3="8.44731"
                           zFract="0.38016697"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00291"
                           xFract="-0.00034479"
                           y3="0.00621"
                           yFract="0.00073578"
                           z3="6.33968"
                           zFract="0.28531413"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11156"
                           xFract="0.25018483"
                           y3="-0.00181"
                           yFract="-0.00021445"
                           z3="8.45328"
                           zFract="0.38043564"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.00405"
                           xFract="0.00047986"
                           y3="2.0772"
                           yFract="0.24611374"
                           z3="6.23318"
                           zFract="0.28052115"/>
                     <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="2.14374"
                           xFract="0.25399763"
                           y3="-0.00299"
                           yFract="-0.00035427"
                           z3="6.28529"
                           zFract="0.28286634"/>
                     <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="0.00208"
                           xFract="0.00024645"
                           y3="-0.04186"
                           yFract="-0.00495972"
                           z3="4.19133"
                           zFract="0.18862871"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00691"
                           xFract="0.00081872"
                           y3="-0.01041"
                           yFract="-0.00123341"
                           z3="8.48199"
                           zFract="0.38172772"/>
                     <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="2.11953"
                           xFract="0.25112915"
                           y3="2.10629"
                           yFract="0.24956043"
                           z3="4.1492"
                           zFract="0.18673267"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.11644"
                           xFract="0.25076303"
                           y3="2.10806"
                           yFract="0.24977014"
                           z3="8.47213"
                           zFract="0.38128398"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                           xFract="0.49971564"
                           y3="2.10826"
                           yFract="0.24979384"
                           z3="6.37008"
                           zFract="0.28668227"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.29825"
                           xFract="0.74623815"
                           y3="-0.02851"
                           yFract="-0.00337796"
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                           zFract="0.2830027"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49973578"
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                           yFract="-0.00538152"
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                           zFract="0.19111161"/>
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                           xFract="0.49906043"
                           y3="-0.00482"
                           yFract="-0.00057109"
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                           zFract="0.38071737"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.74859716"
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                           yFract="0.24946682"
                           z3="4.17777"
                           zFract="0.18801845"/>
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                           x3="6.32322"
                           xFract="0.74919668"
                           y3="2.12363"
                           yFract="0.25161493"
                           z3="8.48081"
                           zFract="0.38167462"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="-0.03671"
                           xFract="-0.00434953"
                           y3="6.36228"
                           yFract="0.75382464"
                           z3="6.31742"
                           zFract="0.28431233"/>
                     <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"
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                           x3="2.13543"
                           xFract="0.25301303"
                           y3="4.22033"
                           yFract="0.5000391"
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                           zFract="0.2795369"/>
                     <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="0.00259"
                           xFract="0.00030687"
                           y3="4.25252"
                           yFract="0.50385308"
                           z3="4.22168"
                           zFract="0.1899946"/>
                     <atom elementType="O"
                           id="a67"
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                           xFract="-0.00038981"
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                           yFract="0.50071682"
                           z3="8.46581"
                           zFract="0.38099955"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.12143"
                           xFract="0.25135427"
                           y3="6.3375"
                           yFract="0.75088863"
                           z3="4.17286"
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
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                     <bond atomRefs2="a38 a61" 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">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.21798"
                           xFract="0.49976066"
                           y3="6.33858"
                           yFract="0.75101659"
                           z3="4.21706"
                           zFract="0.18978668"/>
                     <atom elementType="Ni"
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                           x3="6.33027"
                           xFract="0.75003199"
                           y3="-0.0007"
                           yFract="-0.00008294"
                           z3="4.22576"
                           zFract="0.19017822"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21002"
                           xFract="0.49881754"
                           y3="6.31721"
                           yFract="0.7484846"
                           z3="8.41447"
                           zFract="0.37868902"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2238"
                           xFract="0.50045024"
                           y3="0.00039"
                           yFract="0.00004621"
                           z3="6.32836"
                           zFract="0.28480468"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00165"
                           xFract="0.0001955"
                           y3="6.33155"
                           yFract="0.75018365"
                           z3="4.23316"
                           zFract="0.19051125"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1112"
                           xFract="0.25014218"
                           y3="-0.00575"
                           yFract="-0.00068128"
                           z3="4.21566"
                           zFract="0.18972367"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.02493"
                           xFract="0.00295379"
                           y3="6.32227"
                           yFract="0.74908412"
                           z3="8.4050"
                           zFract="0.37826283"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09636"
                           xFract="0.24838389"
                           y3="4.23158"
                           yFract="0.50137204"
                           z3="4.23155"
                           zFract="0.19043879"/>
                     <atom elementType="Mg"
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                           x3="6.33389"
                           xFract="0.7504609"
                           y3="6.3481"
                           yFract="0.75214455"
                           z3="6.31985"
                           zFract="0.28442169"/>
                     <atom elementType="Mg"
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                           x3="6.34346"
                           xFract="0.75159479"
                           y3="4.21173"
                           yFract="0.49902014"
                           z3="4.21927"
                           zFract="0.18988614"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20501"
                           xFract="0.49822393"
                           y3="2.10942"
                           yFract="0.24993128"
                           z3="8.40498"
                           zFract="0.37826193"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33783"
                           xFract="0.75092773"
                           y3="4.21182"
                           yFract="0.49903081"
                           z3="8.40261"
                           zFract="0.37815527"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.19584"
                           xFract="0.49713744"
                           y3="4.21713"
                           yFract="0.49965995"
                           z3="6.3352"
                           zFract="0.28511251"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22666"
                           xFract="0.5007891"
                           y3="2.10034"
                           yFract="0.24885545"
                           z3="4.21368"
                           zFract="0.18963456"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10394"
                           xFract="0.24928199"
                           y3="6.31121"
                           yFract="0.7477737"
                           z3="6.34726"
                           zFract="0.28565527"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00227"
                           xFract="-0.00026896"
                           y3="2.12647"
                           yFract="0.25195142"
                           z3="8.52371"
                           zFract="0.38360531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00988"
                           xFract="0.00117062"
                           y3="4.22272"
                           yFract="0.50032227"
                           z3="6.35695"
                           zFract="0.28609136"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33199"
                           xFract="0.75023578"
                           y3="2.11285"
                           yFract="0.25033768"
                           z3="6.34019"
                           zFract="0.28533708"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10895"
                           xFract="0.24987559"
                           y3="4.22379"
                           yFract="0.50044905"
                           z3="8.5194"
                           zFract="0.38341134"/>
                     <atom elementType="Cu"
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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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                           x3="-0.00643"
                           xFract="-0.00076185"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="4.22802"
                           zFract="0.19027993"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10254"
                           xFract="0.24911611"
                           y3="2.12352"
                           yFract="0.2516019"
                           z3="6.36179"
                           zFract="0.28630918"/>
                     <atom elementType="Zn"
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                           x3="6.32917"
                           xFract="0.74990166"
                           y3="0.00257"
                           yFract="0.0003045"
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                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2176"
                           xFract="0.49971564"
                           y3="6.34016"
                           yFract="0.75120379"
                           z3="4.21656"
                           zFract="0.18976418"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33032"
                           xFract="0.75003791"
                           y3="-0.00083"
                           yFract="-0.00009834"
                           z3="4.22686"
                           zFract="0.19022772"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20818"
                           xFract="0.49859953"
                           y3="6.31486"
                           yFract="0.74820616"
                           z3="8.40985"
                           zFract="0.3784811"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2245"
                           xFract="0.50053318"
                           y3="0.00047"
                           yFract="0.00005569"
                           z3="6.32813"
                           zFract="0.28479433"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00195"
                           xFract="0.00023104"
                           y3="6.33183"
                           yFract="0.75021682"
                           z3="4.23562"
                           zFract="0.19062196"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11142"
                           xFract="0.25016825"
                           y3="-0.00681"
                           yFract="-0.00080687"
                           z3="4.2149"
                           zFract="0.18968947"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.02951"
                           xFract="0.00349645"
                           y3="6.32085"
                           yFract="0.74891588"
                           z3="8.39863"
                           zFract="0.37797615"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09385"
                           xFract="0.24808649"
                           y3="4.23372"
                           yFract="0.50162559"
                           z3="4.23371"
                           zFract="0.190536"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3346"
                           xFract="0.75054502"
                           y3="6.35143"
                           yFract="0.7525391"
                           z3="6.31806"
                           zFract="0.28434113"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34594"
                           xFract="0.75188863"
                           y3="4.21021"
                           yFract="0.49884005"
                           z3="4.21917"
                           zFract="0.18988164"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20225"
                           xFract="0.49789692"
                           y3="2.10931"
                           yFract="0.24991825"
                           z3="8.39862"
                           zFract="0.3779757"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33927"
                           xFract="0.75109834"
                           y3="4.21032"
                           yFract="0.49885308"
                           z3="8.3958"
                           zFract="0.37784878"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.1914"
                           xFract="0.49661137"
                           y3="4.21661"
                           yFract="0.49959834"
                           z3="6.33624"
                           zFract="0.28515932"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22789"
                           xFract="0.50093483"
                           y3="2.09856"
                           yFract="0.24864455"
                           z3="4.21255"
                           zFract="0.18958371"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10283"
                           xFract="0.24915047"
                           y3="6.30776"
                           yFract="0.74736493"
                           z3="6.35051"
                           zFract="0.28580153"/>
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                           id="a25"
                           x3="-0.00269"
                           xFract="-0.00031872"
                           y3="2.1295"
                           yFract="0.25231043"
                           z3="8.53918"
                           zFract="0.38430153"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0117"
                           xFract="0.00138626"
                           y3="4.22322"
                           yFract="0.50038152"
                           z3="6.36198"
                           zFract="0.28631773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33235"
                           xFract="0.75027844"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="6.34214"
                           zFract="0.28542484"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10875"
                           xFract="0.2498519"
                           y3="4.22449"
                           yFract="0.50053199"
                           z3="8.53408"
                           zFract="0.38407201"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="-0.00761"
                           xFract="-0.00090166"
                           y3="2.10626"
                           yFract="0.24955687"
                           z3="4.22953"
                           zFract="0.19034788"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10117"
                           xFract="0.24895379"
                           y3="2.12601"
                           yFract="0.25189692"
                           z3="6.36771"
                           zFract="0.28657561"/>
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                           id="a33"
                           x3="6.32902"
                           xFract="0.74988389"
                           y3="0.00304"
                           yFract="0.00036019"
                           z3="8.44965"
                           zFract="0.38027228"/>
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                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a36"
                           x3="-0.0038"
                           xFract="-0.00045024"
                           y3="0.0081"
                           yFract="0.00095972"
                           z3="6.34274"
                           zFract="0.28545185"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25024171"
                           y3="-0.00237"
                           yFract="-0.00028081"
                           z3="8.45744"
                           zFract="0.38062286"/>
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                           xFract="0.0000"
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                           xFract="0.00062559"
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                           yFract="0.0000"
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                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
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                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="4.22085"
                           xFract="0.50010071"
                           y3="6.33461"
                           yFract="0.75054621"
                           z3="4.21932"
                           zFract="0.18988839"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33286"
                           xFract="0.75033886"
                           y3="-0.00492"
                           yFract="-0.00058294"
                           z3="4.2216"
                           zFract="0.189991"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21627"
                           xFract="0.49955806"
                           y3="6.30762"
                           yFract="0.74734834"
                           z3="8.39821"
                           zFract="0.37795725"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22264"
                           xFract="0.5003128"
                           y3="-0.00581"
                           yFract="-0.00068839"
                           z3="6.33281"
                           zFract="0.28500495"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00188"
                           xFract="0.00022275"
                           y3="6.33348"
                           yFract="0.75041232"
                           z3="4.23376"
                           zFract="0.19053825"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11036"
                           xFract="0.25004265"
                           y3="-0.00165"
                           yFract="-0.0001955"
                           z3="4.2027"
                           zFract="0.18914041"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.03142"
                           xFract="0.00372275"
                           y3="6.31831"
                           yFract="0.74861493"
                           z3="8.38968"
                           zFract="0.37757336"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09265"
                           xFract="0.24794431"
                           y3="4.23546"
                           yFract="0.50183175"
                           z3="4.18523"
                           zFract="0.18835419"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3289"
                           xFract="0.74986967"
                           y3="6.35116"
                           yFract="0.75250711"
                           z3="6.32107"
                           zFract="0.2844766"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34427"
                           xFract="0.75169076"
                           y3="4.21568"
                           yFract="0.49948815"
                           z3="4.22468"
                           zFract="0.19012961"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20352"
                           xFract="0.49804739"
                           y3="2.1073"
                           yFract="0.24968009"
                           z3="8.40501"
                           zFract="0.37826328"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33843"
                           xFract="0.75099882"
                           y3="4.21346"
                           yFract="0.49922512"
                           z3="8.38264"
                           zFract="0.37725653"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.18489"
                           xFract="0.49584005"
                           y3="4.22349"
                           yFract="0.50041351"
                           z3="6.32871"
                           zFract="0.28482043"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.22004"
                           xFract="0.50000474"
                           y3="2.10021"
                           yFract="0.24884005"
                           z3="4.2206"
                           zFract="0.18994599"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10687"
                           xFract="0.24962915"
                           y3="6.30208"
                           yFract="0.74669194"
                           z3="6.34502"
                           zFract="0.28555446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00482"
                           xFract="-0.00057109"
                           y3="2.13307"
                           yFract="0.25273341"
                           z3="8.57992"
                           zFract="0.38613501"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01623"
                           xFract="0.00192299"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="6.36628"
                           zFract="0.28651125"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33349"
                           xFract="0.75041351"
                           y3="2.11688"
                           yFract="0.25081517"
                           z3="6.3475"
                           zFract="0.28566607"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1123"
                           xFract="0.25027251"
                           y3="4.22432"
                           yFract="0.50051185"
                           z3="8.56976"
                           zFract="0.38567777"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00147"
                           xFract="0.00017417"
                           y3="2.10315"
                           yFract="0.24918839"
                           z3="4.1938"
                           zFract="0.18873987"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.09138"
                           xFract="0.24779384"
                           y3="2.13474"
                           yFract="0.25293128"
                           z3="6.37342"
                           zFract="0.28683258"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32691"
                           xFract="0.74963389"
                           y3="-0.00119"
                           yFract="-0.000141"
                           z3="8.45621"
                           zFract="0.38056751"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00135"
                           xFract="-0.00015995"
                           y3="0.01653"
                           yFract="0.00195853"
                           z3="6.35146"
                           zFract="0.28584428"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11461"
                           xFract="0.25054621"
                           y3="-0.00424"
                           yFract="-0.00050237"
                           z3="8.46492"
                           zFract="0.3809595"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.00928"
                           xFract="0.00109953"
                           y3="2.04859"
                           yFract="0.24272393"
                           z3="6.18909"
                           zFract="0.2785369"/>
                     <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="2.16364"
                           xFract="0.25635545"
                           y3="-0.00916"
                           yFract="-0.00108531"
                           z3="6.26586"
                           zFract="0.2819919"/>
                     <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="-0.00001"
                           xFract="-0.00000118"
                           y3="-0.08587"
                           yFract="-0.01017417"
                           z3="4.1672"
                           zFract="0.18754275"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01447"
                           xFract="0.00171445"
                           y3="-0.00552"
                           yFract="-0.00065403"
                           z3="8.5140"
                           zFract="0.38316832"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
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                     <bond atomRefs2="a19 a74" order="S"/>
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                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a70" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="4.22503"
                           xFract="0.50059597"
                           y3="6.33153"
                           yFract="0.75018128"
                           z3="4.21052"
                           zFract="0.18949235"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33267"
                           xFract="0.75031635"
                           y3="-0.00225"
                           yFract="-0.00026659"
                           z3="4.21404"
                           zFract="0.18965077"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22079"
                           xFract="0.5000936"
                           y3="6.3022"
                           yFract="0.74670616"
                           z3="8.39351"
                           zFract="0.37774572"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21652"
                           xFract="0.49958768"
                           y3="-0.00869"
                           yFract="-0.00102962"
                           z3="6.33494"
                           zFract="0.28510081"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00228"
                           xFract="0.00027014"
                           y3="6.33468"
                           yFract="0.7505545"
                           z3="4.22864"
                           zFract="0.19030783"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11288"
                           xFract="0.25034123"
                           y3="0.00287"
                           yFract="0.00034005"
                           z3="4.19272"
                           zFract="0.18869127"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.03554"
                           xFract="0.0042109"
                           y3="6.31963"
                           yFract="0.74877133"
                           z3="8.38848"
                           zFract="0.37751935"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09624"
                           xFract="0.24836967"
                           y3="4.24046"
                           yFract="0.50242417"
                           z3="4.16156"
                           zFract="0.18728893"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32609"
                           xFract="0.74953673"
                           y3="6.35581"
                           yFract="0.75305806"
                           z3="6.31952"
                           zFract="0.28440684"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33836"
                           xFract="0.75099052"
                           y3="4.22271"
                           yFract="0.50032109"
                           z3="4.22602"
                           zFract="0.19018992"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20818"
                           xFract="0.49859953"
                           y3="2.10363"
                           yFract="0.24924526"
                           z3="8.42137"
                           zFract="0.37899955"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33697"
                           xFract="0.75082583"
                           y3="4.21404"
                           yFract="0.49929384"
                           z3="8.37991"
                           zFract="0.37713366"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.17373"
                           xFract="0.49451777"
                           y3="4.22971"
                           yFract="0.50115047"
                           z3="6.31301"
                           zFract="0.28411386"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21478"
                           xFract="0.49938152"
                           y3="2.10161"
                           yFract="0.24900592"
                           z3="4.23501"
                           zFract="0.19059451"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10828"
                           xFract="0.24979621"
                           y3="6.29752"
                           yFract="0.74615166"
                           z3="6.33237"
                           zFract="0.28498515"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00759"
                           xFract="-0.00089929"
                           y3="2.1295"
                           yFract="0.25231043"
                           z3="8.62877"
                           zFract="0.38833348"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02984"
                           xFract="0.00353555"
                           y3="4.20642"
                           yFract="0.498391"
                           z3="6.3654"
                           zFract="0.28647165"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3379"
                           xFract="0.75093602"
                           y3="2.11631"
                           yFract="0.25074763"
                           z3="6.34876"
                           zFract="0.28572277"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12017"
                           xFract="0.25120498"
                           y3="4.22553"
                           yFract="0.50065521"
                           z3="8.60879"
                           zFract="0.38743429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.00955"
                           xFract="0.00113152"
                           y3="2.09533"
                           yFract="0.24826185"
                           z3="4.16316"
                           zFract="0.18736094"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07485"
                           xFract="0.24583531"
                           y3="2.14643"
                           yFract="0.25431635"
                           z3="6.38226"
                           zFract="0.28723042"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3272"
                           xFract="0.74966825"
                           y3="-0.00468"
                           yFract="-0.0005545"
                           z3="8.46536"
                           zFract="0.3809793"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00432"
                           xFract="0.00051185"
                           y3="0.02517"
                           yFract="0.00298223"
                           z3="6.36433"
                           zFract="0.28642349"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11632"
                           xFract="0.25074882"
                           y3="-0.01124"
                           yFract="-0.00133175"
                           z3="8.47433"
                           zFract="0.38138299"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01525"
                           xFract="0.00180687"
                           y3="2.03099"
                           yFract="0.24063863"
                           z3="6.16314"
                           zFract="0.27736904"/>
                     <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="2.16512"
                           xFract="0.25653081"
                           y3="-0.0164"
                           yFract="-0.00194313"
                           z3="6.27302"
                           zFract="0.28231413"/>
                     <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="-0.00396"
                           xFract="-0.00046919"
                           y3="-0.11166"
                           yFract="-0.01322986"
                           z3="4.14642"
                           zFract="0.18660756"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02262"
                           xFract="0.00268009"
                           y3="0.00994"
                           yFract="0.00117773"
                           z3="8.53561"
                           zFract="0.38414086"/>
                     <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"
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                           x3="2.17976"
                           xFract="0.2582654"
                           y3="2.09677"
                           yFract="0.24843246"
                           z3="4.11216"
                           zFract="0.18506571"/>
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                           x3="2.09293"
                           xFract="0.24797749"
                           y3="2.12967"
                           yFract="0.25233057"
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                           zFract="0.38406706"/>
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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="0.49715877"
                           y3="2.11586"
                           yFract="0.25069431"
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                           zFract="0.28624032"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74374763"
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                           yFract="0.00027014"
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                           zFract="0.28282583"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49790047"
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                           yFract="-0.00236848"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           yFract="0.2495237"
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                     <atom elementType="O"
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                           x3="6.34057"
                           xFract="0.75125237"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="8.54523"
                           zFract="0.38457381"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.04708"
                           xFract="-0.0055782"
                           y3="6.41538"
                           yFract="0.76011611"
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                           zFract="0.28454905"/>
                     <atom elementType="O"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.13663"
                           xFract="0.25315521"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="6.17685"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.11">
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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="0.75030924"
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                           xFract="0.75008649"
                           y3="0.00302"
                           yFract="0.00035782"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49990995"
                           y3="6.30233"
                           yFract="0.74672156"
                           z3="8.39738"
                           zFract="0.37791989"/>
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                           xFract="0.49908531"
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                           zFract="0.28504095"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="0.00337"
                           yFract="0.00039929"
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                           y3="6.3226"
                           yFract="0.74912322"
                           z3="8.39363"
                           zFract="0.37775113"/>
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                           x3="2.10032"
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                           y3="4.24377"
                           yFract="0.50281635"
                           z3="4.17396"
                           zFract="0.18784698"/>
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                           y3="6.36021"
                           yFract="0.75357938"
                           z3="6.31603"
                           zFract="0.28424977"/>
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                           y3="4.22525"
                           yFract="0.50062204"
                           z3="4.22339"
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                           x3="4.2115"
                           xFract="0.49899289"
                           y3="2.10171"
                           yFract="0.24901777"
                           z3="8.43171"
                           zFract="0.3794649"/>
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                           x3="6.33624"
                           xFract="0.75073934"
                           y3="4.21237"
                           yFract="0.49909597"
                           z3="8.38662"
                           zFract="0.37743564"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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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                           xFract="0.49386137"
                           y3="4.23052"
                           yFract="0.50124645"
                           z3="6.30406"
                           zFract="0.28371107"/>
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                           y3="4.2200"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49946801"
                           y3="2.10173"
                           yFract="0.24902014"
                           z3="4.24242"
                           zFract="0.19092799"/>
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                           xFract="0.24961374"
                           y3="6.29736"
                           yFract="0.7461327"
                           z3="6.32477"
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                           yFract="0.25163389"
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                           zFract="0.0000"/>
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                           xFract="0.00461848"
                           y3="4.19989"
                           yFract="0.4976173"
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                           zFract="0.28630153"/>
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                           xFract="0.75131398"
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                           yFract="0.25039573"
                           z3="6.34616"
                           zFract="0.28560576"/>
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                           xFract="0.25175592"
                           y3="4.22674"
                           yFract="0.50079858"
                           z3="8.6192"
                           zFract="0.38790279"/>
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                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2239"
                           xFract="0.50046209"
                           y3="6.3164"
                           yFract="0.74838863"
                           z3="4.1976"
                           zFract="0.18891089"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32966"
                           xFract="0.74995972"
                           y3="0.00936"
                           yFract="0.001109"
                           z3="4.21635"
                           zFract="0.18975473"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21389"
                           xFract="0.49927607"
                           y3="6.30409"
                           yFract="0.74693009"
                           z3="8.39872"
                           zFract="0.3779802"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20913"
                           xFract="0.49871209"
                           y3="-0.00642"
                           yFract="-0.00076066"
                           z3="6.33013"
                           zFract="0.28488434"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0040"
                           xFract="0.00047393"
                           y3="6.33051"
                           yFract="0.75006043"
                           z3="4.22908"
                           zFract="0.19032763"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11862"
                           xFract="0.25102133"
                           y3="0.0036"
                           yFract="0.00042654"
                           z3="4.20072"
                           zFract="0.18905131"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04106"
                           xFract="0.00486493"
                           y3="6.32066"
                           yFract="0.74889336"
                           z3="8.39727"
                           zFract="0.37791494"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09787"
                           xFract="0.2485628"
                           y3="4.24348"
                           yFract="0.50278199"
                           z3="4.17036"
                           zFract="0.18768497"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33071"
                           xFract="0.75008412"
                           y3="6.36338"
                           yFract="0.75395498"
                           z3="6.31327"
                           zFract="0.28412556"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3369"
                           xFract="0.75081754"
                           y3="4.2223"
                           yFract="0.50027251"
                           z3="4.2223"
                           zFract="0.1900225"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21113"
                           xFract="0.49894905"
                           y3="2.10057"
                           yFract="0.2488827"
                           z3="8.4269"
                           zFract="0.37924842"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33871"
                           xFract="0.75103199"
                           y3="4.20921"
                           yFract="0.49872156"
                           z3="8.38925"
                           zFract="0.37755401"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16765"
                           xFract="0.49379739"
                           y3="4.22888"
                           yFract="0.50105213"
                           z3="6.3062"
                           zFract="0.28380738"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21833"
                           xFract="0.49980213"
                           y3="2.1000"
                           yFract="0.24881517"
                           z3="4.23953"
                           zFract="0.19079793"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10049"
                           xFract="0.24887322"
                           y3="6.30226"
                           yFract="0.74671327"
                           z3="6.3234"
                           zFract="0.28458146"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0073"
                           xFract="-0.00086493"
                           y3="2.12192"
                           yFract="0.25141232"
                           z3="8.65439"
                           zFract="0.3894865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.03595"
                           xFract="0.00425948"
                           y3="4.19942"
                           yFract="0.49756161"
                           z3="6.36298"
                           zFract="0.28636274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34229"
                           xFract="0.75145616"
                           y3="2.11583"
                           yFract="0.25069076"
                           z3="6.34642"
                           zFract="0.28561746"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12454"
                           xFract="0.25172275"
                           y3="4.22599"
                           yFract="0.50070972"
                           z3="8.62322"
                           zFract="0.38808371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.0110"
                           xFract="0.00130332"
                           y3="2.08674"
                           yFract="0.24724408"
                           z3="4.15729"
                           zFract="0.18709676"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06297"
                           xFract="0.24442773"
                           y3="2.14797"
                           yFract="0.25449882"
                           z3="6.39696"
                           zFract="0.28789199"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32984"
                           xFract="0.74998104"
                           y3="-0.00211"
                           yFract="-0.00025"
                           z3="8.47224"
                           zFract="0.38128893"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01121"
                           xFract="0.0013282"
                           y3="0.02859"
                           yFract="0.00338744"
                           z3="6.37195"
                           zFract="0.28676643"/>
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                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a39"
                           x3="2.11917"
                           xFract="0.25108649"
                           y3="-0.01978"
                           yFract="-0.0023436"
                           z3="8.4800"
                           zFract="0.38163816"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00252014"
                           y3="2.02307"
                           yFract="0.23970024"
                           z3="6.14425"
                           zFract="0.2765189"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.2555936"
                           y3="-0.02088"
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                           zFract="0.28313051"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.18605356"/>
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                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="4.22359"
                           xFract="0.50042536"
                           y3="6.31448"
                           yFract="0.74816114"
                           z3="4.19724"
                           zFract="0.18889469"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32953"
                           xFract="0.74994431"
                           y3="0.01011"
                           yFract="0.00119787"
                           z3="4.2170"
                           zFract="0.18978398"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21326"
                           xFract="0.49920142"
                           y3="6.3043"
                           yFract="0.74695498"
                           z3="8.39888"
                           zFract="0.3779874"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20875"
                           xFract="0.49866706"
                           y3="-0.00636"
                           yFract="-0.00075355"
                           z3="6.32972"
                           zFract="0.28486589"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00416"
                           xFract="0.00049289"
                           y3="6.33002"
                           yFract="0.75000237"
                           z3="4.22953"
                           zFract="0.19034788"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11895"
                           xFract="0.25106043"
                           y3="0.00362"
                           yFract="0.00042891"
                           z3="4.20173"
                           zFract="0.18909676"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04143"
                           xFract="0.00490877"
                           y3="6.32043"
                           yFract="0.74886611"
                           z3="8.3977"
                           zFract="0.37793429"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09758"
                           xFract="0.24852844"
                           y3="4.24344"
                           yFract="0.50277725"
                           z3="4.16994"
                           zFract="0.18766607"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33108"
                           xFract="0.75012796"
                           y3="6.36375"
                           yFract="0.75399882"
                           z3="6.31295"
                           zFract="0.28411116"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.33722"
                           xFract="0.75085545"
                           y3="4.22195"
                           yFract="0.50023104"
                           z3="4.22217"
                           zFract="0.19001665"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21109"
                           xFract="0.49894431"
                           y3="2.10044"
                           yFract="0.2488673"
                           z3="8.42633"
                           zFract="0.37922277"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.33901"
                           xFract="0.75106754"
                           y3="4.20883"
                           yFract="0.49867654"
                           z3="8.38956"
                           zFract="0.37756796"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16759"
                           xFract="0.49379028"
                           y3="4.22868"
                           yFract="0.50102844"
                           z3="6.30645"
                           zFract="0.28381863"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21866"
                           xFract="0.49984123"
                           y3="2.0998"
                           yFract="0.24879147"
                           z3="4.23919"
                           zFract="0.19078263"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09976"
                           xFract="0.24878673"
                           y3="6.30284"
                           yFract="0.74678199"
                           z3="6.32324"
                           zFract="0.28457426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00714"
                           xFract="-0.00084597"
                           y3="2.1217"
                           yFract="0.25138626"
                           z3="8.65555"
                           zFract="0.3895387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0356"
                           xFract="0.00421801"
                           y3="4.19937"
                           yFract="0.49755569"
                           z3="6.36314"
                           zFract="0.28636994"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34243"
                           xFract="0.75147275"
                           y3="2.11612"
                           yFract="0.25072512"
                           z3="6.34645"
                           zFract="0.28561881"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1245"
                           xFract="0.25171801"
                           y3="4.2259"
                           yFract="0.50069905"
                           z3="8.6237"
                           zFract="0.38810531"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.01106"
                           xFract="0.00131043"
                           y3="2.0863"
                           yFract="0.24719194"
                           z3="4.15693"
                           zFract="0.18708056"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06252"
                           xFract="0.24437441"
                           y3="2.14762"
                           yFract="0.25445735"
                           z3="6.39823"
                           zFract="0.28794914"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.32994"
                           xFract="0.74999289"
                           y3="-0.00178"
                           yFract="-0.0002109"
                           z3="8.47261"
                           zFract="0.38130558"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01162"
                           xFract="0.00137678"
                           y3="0.02877"
                           yFract="0.00340877"
                           z3="6.37219"
                           zFract="0.28677723"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.11954"
                           xFract="0.25113033"
                           y3="-0.0202"
                           yFract="-0.00239336"
                           z3="8.48028"
                           zFract="0.38165077"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02167"
                           xFract="0.00256754"
                           y3="2.02247"
                           yFract="0.23962915"
                           z3="6.14358"
                           zFract="0.27648875"/>
                     <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="2.15692"
                           xFract="0.25555924"
                           y3="-0.02107"
                           yFract="-0.00249645"
                           z3="6.29205"
                           zFract="0.28317057"/>
                     <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="-0.00518"
                           xFract="-0.00061374"
                           y3="-0.1028"
                           yFract="-0.01218009"
                           z3="4.1336"
                           zFract="0.1860306"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03152"
                           xFract="0.0037346"
                           y3="0.02131"
                           yFract="0.00252488"
                           z3="8.55344"
                           zFract="0.38494329"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a77" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
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                     <bond atomRefs2="a19 a64" order="S"/>
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                     <bond atomRefs2="a20 a71" order="S"/>
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                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a63" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.22293"
                           xFract="0.50034716"
                           y3="6.32426"
                           yFract="0.74931991"
                           z3="4.20193"
                           zFract="0.18910576"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32854"
                           xFract="0.74982701"
                           y3="0.01278"
                           yFract="0.00151422"
                           z3="4.22484"
                           zFract="0.19013681"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20904"
                           xFract="0.49870142"
                           y3="6.30394"
                           yFract="0.74691232"
                           z3="8.39592"
                           zFract="0.37785419"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20822"
                           xFract="0.49860427"
                           y3="-0.00874"
                           yFract="-0.00103555"
                           z3="6.32568"
                           zFract="0.28468407"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00496"
                           xFract="0.00058768"
                           y3="6.33089"
                           yFract="0.75010545"
                           z3="4.23471"
                           zFract="0.19058101"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12177"
                           xFract="0.25139455"
                           y3="0.00443"
                           yFract="0.00052488"
                           z3="4.20985"
                           zFract="0.1894622"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04325"
                           xFract="0.00512441"
                           y3="6.31746"
                           yFract="0.74851422"
                           z3="8.40196"
                           zFract="0.37812601"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09191"
                           xFract="0.24785664"
                           y3="4.23979"
                           yFract="0.50234479"
                           z3="4.16933"
                           zFract="0.18763861"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33312"
                           xFract="0.75036967"
                           y3="6.36739"
                           yFract="0.75443009"
                           z3="6.31509"
                           zFract="0.28420747"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34311"
                           xFract="0.75155332"
                           y3="4.21838"
                           yFract="0.49980806"
                           z3="4.22245"
                           zFract="0.19002925"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21071"
                           xFract="0.49889929"
                           y3="2.10068"
                           yFract="0.24889573"
                           z3="8.41993"
                           zFract="0.37893474"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34068"
                           xFract="0.7512654"
                           y3="4.20508"
                           yFract="0.49823223"
                           z3="8.39224"
                           zFract="0.37768857"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16628"
                           xFract="0.49363507"
                           y3="4.22742"
                           yFract="0.50087915"
                           z3="6.31537"
                           zFract="0.28422007"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21876"
                           xFract="0.49985308"
                           y3="2.09703"
                           yFract="0.24846327"
                           z3="4.23486"
                           zFract="0.19058776"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09454"
                           xFract="0.24816825"
                           y3="6.30652"
                           yFract="0.74721801"
                           z3="6.32523"
                           zFract="0.28466382"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00552"
                           xFract="-0.00065403"
                           y3="2.12061"
                           yFract="0.25125711"
                           z3="8.66728"
                           zFract="0.39006661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02968"
                           xFract="0.00351659"
                           y3="4.1989"
                           yFract="0.4975"
                           z3="6.3662"
                           zFract="0.28650765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34307"
                           xFract="0.75154858"
                           y3="2.11996"
                           yFract="0.25118009"
                           z3="6.35141"
                           zFract="0.28584203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1249"
                           xFract="0.2517654"
                           y3="4.22292"
                           yFract="0.50034597"
                           z3="8.62607"
                           zFract="0.38821197"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.01394"
                           xFract="0.00165166"
                           y3="2.08201"
                           yFract="0.24668365"
                           z3="4.15373"
                           zFract="0.18693654"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.05896"
                           xFract="0.24395261"
                           y3="2.14774"
                           yFract="0.25447156"
                           z3="6.41253"
                           zFract="0.28859271"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33061"
                           xFract="0.75007227"
                           y3="0.00207"
                           yFract="0.00024526"
                           z3="8.47597"
                           zFract="0.3814568"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0126"
                           xFract="0.00149289"
                           y3="0.02945"
                           yFract="0.00348934"
                           z3="6.37562"
                           zFract="0.28693159"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12336"
                           xFract="0.25158294"
                           y3="-0.02331"
                           yFract="-0.00276185"
                           z3="8.48706"
                           zFract="0.3819559"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02762"
                           xFract="0.00327251"
                           y3="2.01598"
                           yFract="0.23886019"
                           z3="6.1413"
                           zFract="0.27638614"/>
                     <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="2.15614"
                           xFract="0.25546682"
                           y3="-0.02661"
                           yFract="-0.00315284"
                           z3="6.30028"
                           zFract="0.28354095"/>
                     <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="-0.00387"
                           xFract="-0.00045853"
                           y3="-0.09255"
                           yFract="-0.01096564"
                           z3="4.12986"
                           zFract="0.18586229"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03887"
                           xFract="0.00460545"
                           y3="0.02165"
                           yFract="0.00256517"
                           z3="8.56864"
                           zFract="0.38562736"/>
                     <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="2.2163"
                           xFract="0.26259479"
                           y3="2.09982"
                           yFract="0.24879384"
                           z3="4.13327"
                           zFract="0.18601575"/>
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                           xFract="0.24811967"
                           y3="2.14727"
                           yFract="0.25441588"
                           z3="8.55976"
                           zFract="0.38522772"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49297156"
                           y3="2.11945"
                           yFract="0.25111967"
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                           zFract="0.2859514"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74357346"
                           y3="0.04097"
                           yFract="0.00485427"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50084005"
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                           yFract="-0.02520498"
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                           xFract="0.49672038"
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                           yFract="-0.00107583"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.73829976"
                           y3="2.10787"
                           yFract="0.24974763"
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                           zFract="0.18496625"/>
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                           id="a60"
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                           xFract="0.75068128"
                           y3="2.11686"
                           yFract="0.2508128"
                           z3="8.59631"
                           zFract="0.38687264"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.04791"
                           xFract="-0.00567654"
                           y3="6.43653"
                           yFract="0.76262204"
                           z3="6.33735"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11163"
                           xFract="0.25019313"
                           y3="4.24396"
                           yFract="0.50283886"
                           z3="6.18587"
                           zFract="0.27839199"/>
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                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a35 a51" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50034953"
                           y3="6.31714"
                           yFract="0.7484763"
                           z3="4.1991"
                           zFract="0.1889784"/>
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                           y3="0.01217"
                           yFract="0.00144194"
                           z3="4.22142"
                           zFract="0.1899829"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21059"
                           xFract="0.49888507"
                           y3="6.30435"
                           yFract="0.7469609"
                           z3="8.39763"
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                           x3="4.20811"
                           xFract="0.49859123"
                           y3="-0.00743"
                           yFract="-0.00088033"
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                           zFract="0.28475968"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00055687"
                           y3="6.32993"
                           yFract="0.74999171"
                           z3="4.23247"
                           zFract="0.1904802"/>
                     <atom elementType="Ni"
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                           x3="2.12063"
                           xFract="0.25125948"
                           y3="0.00404"
                           yFract="0.00047867"
                           z3="4.20665"
                           zFract="0.18931818"/>
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                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           xFract="0.00505687"
                           y3="6.31877"
                           yFract="0.74866943"
                           z3="8.40018"
                           zFract="0.3780459"/>
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                           x3="2.09457"
                           xFract="0.2481718"
                           y3="4.24166"
                           yFract="0.50256635"
                           z3="4.1692"
                           zFract="0.18763276"/>
                     <atom elementType="Mg"
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                           xFract="0.75029028"
                           y3="6.36588"
                           yFract="0.75425118"
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                           zFract="0.28414176"/>
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                           x3="6.34037"
                           xFract="0.75122867"
                           y3="4.21988"
                           yFract="0.49998578"
                           z3="4.22217"
                           zFract="0.19001665"/>
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                           x3="4.21086"
                           xFract="0.49891706"
                           y3="2.10041"
                           yFract="0.24886374"
                           z3="8.42268"
                           zFract="0.37905851"/>
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                           x3="6.34011"
                           xFract="0.75119787"
                           y3="4.20665"
                           yFract="0.49841825"
                           z3="8.39116"
                           zFract="0.37763996"/>
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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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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49370853"
                           y3="4.22788"
                           yFract="0.50093365"
                           z3="6.31097"
                           zFract="0.28402205"/>
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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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49988863"
                           y3="2.09826"
                           yFract="0.248609"
                           z3="4.23677"
                           zFract="0.19067372"/>
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                           id="a24"
                           x3="2.0965"
                           xFract="0.24840047"
                           y3="6.3052"
                           yFract="0.74706161"
                           z3="6.32402"
                           zFract="0.28460936"/>
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                           yFract="0.25129739"
                           z3="8.66237"
                           zFract="0.38984563"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00383886"
                           y3="4.19909"
                           yFract="0.49752251"
                           z3="6.36477"
                           zFract="0.28644329"/>
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                           x3="6.34288"
                           xFract="0.75152607"
                           y3="2.11826"
                           yFract="0.25097867"
                           z3="6.34884"
                           zFract="0.28572637"/>
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                           xFract="0.25173697"
                           y3="4.22439"
                           yFract="0.50052014"
                           z3="8.62532"
                           zFract="0.38817822"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01249"
                           xFract="0.00147986"
                           y3="2.0838"
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                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.22293"
                           xFract="0.50034716"
                           y3="6.32354"
                           yFract="0.7492346"
                           z3="4.20165"
                           zFract="0.18909316"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32858"
                           xFract="0.74983175"
                           y3="0.01272"
                           yFract="0.00150711"
                           z3="4.2245"
                           zFract="0.19012151"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2092"
                           xFract="0.49872038"
                           y3="6.30398"
                           yFract="0.74691706"
                           z3="8.3961"
                           zFract="0.37786229"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20821"
                           xFract="0.49860308"
                           y3="-0.00861"
                           yFract="-0.00102014"
                           z3="6.32585"
                           zFract="0.28469172"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="6.33079"
                           yFract="0.7500936"
                           z3="4.23449"
                           zFract="0.19057111"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12165"
                           xFract="0.25138033"
                           y3="0.00439"
                           yFract="0.00052014"
                           z3="4.20953"
                           zFract="0.18944779"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04319"
                           xFract="0.0051173"
                           y3="6.31759"
                           yFract="0.74852962"
                           z3="8.40178"
                           zFract="0.37811791"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09218"
                           xFract="0.24788863"
                           y3="4.23998"
                           yFract="0.5023673"
                           z3="4.16932"
                           zFract="0.18763816"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33306"
                           xFract="0.75036256"
                           y3="6.36723"
                           yFract="0.75441114"
                           z3="6.31495"
                           zFract="0.28420117"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34283"
                           xFract="0.75152014"
                           y3="4.21853"
                           yFract="0.49982583"
                           z3="4.22242"
                           zFract="0.1900279"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21072"
                           xFract="0.49890047"
                           y3="2.10065"
                           yFract="0.24889218"
                           z3="8.42021"
                           zFract="0.37894734"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34063"
                           xFract="0.75125948"
                           y3="4.20524"
                           yFract="0.49825118"
                           z3="8.39213"
                           zFract="0.37768362"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16635"
                           xFract="0.49364336"
                           y3="4.22747"
                           yFract="0.50088507"
                           z3="6.31493"
                           zFract="0.28420027"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21879"
                           xFract="0.49985664"
                           y3="2.09715"
                           yFract="0.24847749"
                           z3="4.23505"
                           zFract="0.19059631"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09473"
                           xFract="0.24819076"
                           y3="6.30638"
                           yFract="0.74720142"
                           z3="6.32511"
                           zFract="0.28465842"/>
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                           id="a25"
                           x3="-0.00559"
                           xFract="-0.00066232"
                           y3="2.12064"
                           yFract="0.25126066"
                           z3="8.66678"
                           zFract="0.3900441"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02995"
                           xFract="0.00354858"
                           y3="4.19892"
                           yFract="0.49750237"
                           z3="6.36605"
                           zFract="0.2865009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34305"
                           xFract="0.75154621"
                           y3="2.11979"
                           yFract="0.25115995"
                           z3="6.35115"
                           zFract="0.28583033"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12488"
                           xFract="0.25176303"
                           y3="4.22307"
                           yFract="0.50036374"
                           z3="8.62599"
                           zFract="0.38820837"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="0.01379"
                           xFract="0.00163389"
                           y3="2.08219"
                           yFract="0.24670498"
                           z3="4.15386"
                           zFract="0.18694239"/>
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                           id="a32"
                           x3="2.0591"
                           xFract="0.24396919"
                           y3="2.14769"
                           yFract="0.25446564"
                           z3="6.41192"
                           zFract="0.28856526"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33059"
                           xFract="0.75006991"
                           y3="0.0019"
                           yFract="0.00022512"
                           z3="8.47584"
                           zFract="0.38145095"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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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="0.01259"
                           xFract="0.00149171"
                           y3="0.02943"
                           yFract="0.00348697"
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                           zFract="0.28692439"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25156398"
                           y3="-0.02319"
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                           z3="8.48674"
                           zFract="0.38194149"/>
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                           xFract="0.0000"
                           y3="4.2200"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.00324052"
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                           yFract="0.23889218"
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                           xFract="0.2500"
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                           yFract="0.0000"
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                     <bond atomRefs2="a29 a67" order="S"/>
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                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a31 a46" order="S"/>
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                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
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                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.22494"
                           xFract="0.50058531"
                           y3="6.31536"
                           yFract="0.7482654"
                           z3="4.2083"
                           zFract="0.18939244"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="0.01047"
                           yFract="0.00124052"
                           z3="4.22691"
                           zFract="0.19022997"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20953"
                           xFract="0.49875948"
                           y3="6.30247"
                           yFract="0.74673815"
                           z3="8.39204"
                           zFract="0.37767957"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20842"
                           xFract="0.49862796"
                           y3="-0.0102"
                           yFract="-0.00120853"
                           z3="6.32806"
                           zFract="0.28479118"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00507"
                           xFract="0.00060071"
                           y3="6.33533"
                           yFract="0.75063152"
                           z3="4.2365"
                           zFract="0.19066157"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="0.00495"
                           yFract="0.00058649"
                           z3="4.2103"
                           zFract="0.18948245"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04249"
                           xFract="0.00503436"
                           y3="6.31645"
                           yFract="0.74839455"
                           z3="8.40454"
                           zFract="0.37824212"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09168"
                           xFract="0.24782938"
                           y3="4.2370"
                           yFract="0.50201422"
                           z3="4.17475"
                           zFract="0.18788254"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33317"
                           xFract="0.75037559"
                           y3="6.36844"
                           yFract="0.7545545"
                           z3="6.32135"
                           zFract="0.2844892"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34342"
                           xFract="0.75159005"
                           y3="4.21761"
                           yFract="0.49971682"
                           z3="4.22368"
                           zFract="0.19008461"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2114"
                           xFract="0.49898104"
                           y3="2.1010"
                           yFract="0.24893365"
                           z3="8.4200"
                           zFract="0.37893789"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34034"
                           xFract="0.75122512"
                           y3="4.20352"
                           yFract="0.49804739"
                           z3="8.39457"
                           zFract="0.37779343"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16456"
                           xFract="0.49343128"
                           y3="4.2282"
                           yFract="0.50097156"
                           z3="6.31816"
                           zFract="0.28434563"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2163"
                           xFract="0.49956161"
                           y3="2.09817"
                           yFract="0.24859834"
                           z3="4.23446"
                           zFract="0.19056976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09503"
                           xFract="0.2482263"
                           y3="6.30571"
                           yFract="0.74712204"
                           z3="6.32956"
                           zFract="0.28485869"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00523"
                           xFract="-0.00061967"
                           y3="2.1199"
                           yFract="0.25117299"
                           z3="8.67415"
                           zFract="0.39037579"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02668"
                           xFract="0.00316114"
                           y3="4.19786"
                           yFract="0.49737678"
                           z3="6.36769"
                           zFract="0.28657471"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34316"
                           xFract="0.75155924"
                           y3="2.12166"
                           yFract="0.25138152"
                           z3="6.35788"
                           zFract="0.28613321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1261"
                           xFract="0.25190758"
                           y3="4.22089"
                           yFract="0.50010545"
                           z3="8.62664"
                           zFract="0.38823762"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.01728"
                           xFract="0.00204739"
                           y3="2.07982"
                           yFract="0.24642417"
                           z3="4.15496"
                           zFract="0.1869919"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.05706"
                           xFract="0.24372749"
                           y3="2.15209"
                           yFract="0.25498697"
                           z3="6.41972"
                           zFract="0.28891629"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33075"
                           xFract="0.75008886"
                           y3="0.00407"
                           yFract="0.00048223"
                           z3="8.4790"
                           zFract="0.38159316"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01078"
                           xFract="0.00127725"
                           y3="0.02906"
                           yFract="0.00344313"
                           z3="6.38018"
                           zFract="0.28713681"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12432"
                           xFract="0.25169668"
                           y3="-0.02445"
                           yFract="-0.00289692"
                           z3="8.49559"
                           zFract="0.38233978"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.03429"
                           xFract="0.0040628"
                           y3="2.01206"
                           yFract="0.23839573"
                           z3="6.14344"
                           zFract="0.27648245"/>
                     <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="2.15854"
                           xFract="0.25575118"
                           y3="-0.03571"
                           yFract="-0.00423104"
                           z3="6.30337"
                           zFract="0.28368002"/>
                     <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="-0.00286"
                           xFract="-0.00033886"
                           y3="-0.08941"
                           yFract="-0.0105936"
                           z3="4.12898"
                           zFract="0.18582268"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04364"
                           xFract="0.00517062"
                           y3="0.01991"
                           yFract="0.002359"
                           z3="8.57812"
                           zFract="0.38605401"/>
                     <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="2.22052"
                           xFract="0.26309479"
                           y3="2.09732"
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                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a71" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a63" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a21 a46" order="S"/>
                     <bond atomRefs2="a21 a45" order="S"/>
                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a72" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.22541"
                           xFract="0.500641"
                           y3="6.31507"
                           yFract="0.74823104"
                           z3="4.2104"
                           zFract="0.18948695"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33017"
                           xFract="0.75002014"
                           y3="0.00869"
                           yFract="0.00102962"
                           z3="4.22575"
                           zFract="0.19017777"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21065"
                           xFract="0.49889218"
                           y3="6.30154"
                           yFract="0.74662796"
                           z3="8.39143"
                           zFract="0.37765212"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20544"
                           xFract="0.49827488"
                           y3="-0.00942"
                           yFract="-0.00111611"
                           z3="6.33137"
                           zFract="0.28494014"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="6.33624"
                           yFract="0.75073934"
                           z3="4.23834"
                           zFract="0.19074437"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1205"
                           xFract="0.25124408"
                           y3="0.00249"
                           yFract="0.00029502"
                           z3="4.21049"
                           zFract="0.189491"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04241"
                           xFract="0.00502488"
                           y3="6.31626"
                           yFract="0.74837204"
                           z3="8.40792"
                           zFract="0.37839424"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09186"
                           xFract="0.24785071"
                           y3="4.23667"
                           yFract="0.50197512"
                           z3="4.17783"
                           zFract="0.18802115"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33487"
                           xFract="0.75057701"
                           y3="6.37027"
                           yFract="0.75477133"
                           z3="6.32731"
                           zFract="0.28475743"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34363"
                           xFract="0.75161493"
                           y3="4.21633"
                           yFract="0.49956517"
                           z3="4.22451"
                           zFract="0.19012196"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21248"
                           xFract="0.499109"
                           y3="2.10021"
                           yFract="0.24884005"
                           z3="8.42379"
                           zFract="0.37910846"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34053"
                           xFract="0.75124763"
                           y3="4.2026"
                           yFract="0.49793839"
                           z3="8.4002"
                           zFract="0.3780468"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16333"
                           xFract="0.49328555"
                           y3="4.22829"
                           yFract="0.50098223"
                           z3="6.31818"
                           zFract="0.28434653"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21607"
                           xFract="0.49953436"
                           y3="2.09899"
                           yFract="0.2486955"
                           z3="4.23636"
                           zFract="0.19065527"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09621"
                           xFract="0.24836611"
                           y3="6.30787"
                           yFract="0.74737796"
                           z3="6.33631"
                           zFract="0.28516247"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0054"
                           xFract="-0.00063981"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="8.68322"
                           zFract="0.39078398"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02367"
                           xFract="0.0028045"
                           y3="4.19718"
                           yFract="0.49729621"
                           z3="6.36765"
                           zFract="0.28657291"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34437"
                           xFract="0.75170261"
                           y3="2.12152"
                           yFract="0.25136493"
                           z3="6.36539"
                           zFract="0.2864712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12719"
                           xFract="0.25203673"
                           y3="4.22098"
                           yFract="0.50011611"
                           z3="8.6307"
                           zFract="0.38842034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.01978"
                           xFract="0.0023436"
                           y3="2.07859"
                           yFract="0.24627844"
                           z3="4.15966"
                           zFract="0.18720342"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.05512"
                           xFract="0.24349763"
                           y3="2.15553"
                           yFract="0.25539455"
                           z3="6.42764"
                           zFract="0.28927273"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33177"
                           xFract="0.75020972"
                           y3="0.00518"
                           yFract="0.00061374"
                           z3="8.48556"
                           zFract="0.38188839"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01074"
                           xFract="0.00127251"
                           y3="0.02881"
                           yFract="0.00341351"
                           z3="6.38897"
                           zFract="0.2875324"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12398"
                           xFract="0.2516564"
                           y3="-0.02718"
                           yFract="-0.00322038"
                           z3="8.50705"
                           zFract="0.38285554"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.04653"
                           xFract="0.00551303"
                           y3="2.00684"
                           yFract="0.23777725"
                           z3="6.14729"
                           zFract="0.27665572"/>
                     <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="2.16167"
                           xFract="0.25612204"
                           y3="-0.05417"
                           yFract="-0.00641825"
                           z3="6.30731"
                           zFract="0.28385734"/>
                     <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="-0.00275"
                           xFract="-0.00032583"
                           y3="-0.08753"
                           yFract="-0.01037085"
                           z3="4.12793"
                           zFract="0.18577543"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0487"
                           xFract="0.00577014"
                           y3="0.0175"
                           yFract="0.00207346"
                           z3="8.58901"
                           zFract="0.3865441"/>
                     <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="2.21987"
                           xFract="0.26301777"
                           y3="2.0959"
                           yFract="0.24832938"
                           z3="4.12742"
                           zFract="0.18575248"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09272"
                           xFract="0.24795261"
                           y3="2.15576"
                           yFract="0.2554218"
                           z3="8.57176"
                           zFract="0.38576778"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.13761"
                           xFract="0.49023815"
                           y3="2.12128"
                           yFract="0.25133649"
                           z3="6.35444"
                           zFract="0.2859784"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74275474"
                           y3="0.05894"
                           yFract="0.00698341"
                           z3="6.30806"
                           zFract="0.28389109"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50067299"
                           y3="-0.20634"
                           yFract="-0.02444787"
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                           zFract="0.19101755"/>
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                           xFract="0.49640521"
                           y3="-0.01364"
                           yFract="-0.00161611"
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                           zFract="0.38129613"/>
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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="6.22423"
                           xFract="0.73746801"
                           y3="2.1044"
                           yFract="0.24933649"
                           z3="4.11237"
                           zFract="0.18507516"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33756"
                           xFract="0.75089573"
                           y3="2.10991"
                           yFract="0.24998934"
                           z3="8.61737"
                           zFract="0.38782043"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.06472"
                           xFract="-0.00766825"
                           y3="6.44918"
                           yFract="0.76412085"
                           z3="6.34298"
                           zFract="0.28546265"/>
                     <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="2.10066"
                           xFract="0.24889336"
                           y3="4.26745"
                           yFract="0.50562204"
                           z3="6.19298"
                           zFract="0.27871197"/>
                     <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="-0.00939"
                           xFract="-0.00111256"
                           y3="4.26394"
                           yFract="0.50520616"
                           z3="4.24561"
                           zFract="0.19107156"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.02413"
                           xFract="0.002859"
                           y3="4.19921"
                           yFract="0.49753673"
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                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.2250"
                           xFract="0.50059242"
                           y3="6.31868"
                           yFract="0.74865877"
                           z3="4.20964"
                           zFract="0.18945275"/>
                     <atom elementType="Ni"
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                           xFract="0.74998223"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="4.22324"
                           zFract="0.19006481"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21178"
                           xFract="0.49902607"
                           y3="6.30119"
                           yFract="0.74658649"
                           z3="8.39267"
                           zFract="0.37770792"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20188"
                           xFract="0.49785308"
                           y3="-0.00776"
                           yFract="-0.00091943"
                           z3="6.33415"
                           zFract="0.28506526"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00748"
                           xFract="0.00088626"
                           y3="6.33511"
                           yFract="0.75060545"
                           z3="4.23951"
                           zFract="0.19079703"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.12035"
                           xFract="0.2512263"
                           y3="-0.00065"
                           yFract="-0.00007701"
                           z3="4.21033"
                           zFract="0.1894838"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00505332"
                           y3="6.31659"
                           yFract="0.74841114"
                           z3="8.41053"
                           zFract="0.3785117"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0923"
                           xFract="0.24790284"
                           y3="4.23772"
                           yFract="0.50209953"
                           z3="4.17878"
                           zFract="0.18806391"/>
                     <atom elementType="Mg"
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                           x3="6.3368"
                           xFract="0.75080569"
                           y3="6.37182"
                           yFract="0.75495498"
                           z3="6.33117"
                           zFract="0.28493114"/>
                     <atom elementType="Mg"
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                           x3="6.34359"
                           xFract="0.75161019"
                           y3="4.21528"
                           yFract="0.49944076"
                           z3="4.22488"
                           zFract="0.19013861"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21341"
                           xFract="0.49921919"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="8.42831"
                           zFract="0.37931188"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34089"
                           xFract="0.75129028"
                           y3="4.20235"
                           yFract="0.49790877"
                           z3="8.40558"
                           zFract="0.37828893"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.16275"
                           xFract="0.49321682"
                           y3="4.22805"
                           yFract="0.50095379"
                           z3="6.31663"
                           zFract="0.28427678"/>
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                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a23"
                           x3="4.21701"
                           xFract="0.49964573"
                           y3="2.09945"
                           yFract="0.24875"
                           z3="4.23887"
                           zFract="0.19076823"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09743"
                           xFract="0.24851066"
                           y3="6.31071"
                           yFract="0.74771445"
                           z3="6.34204"
                           zFract="0.28542034"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00578"
                           xFract="-0.00068483"
                           y3="2.1165"
                           yFract="0.25077014"
                           z3="8.69024"
                           zFract="0.39109991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02173"
                           xFract="0.00257464"
                           y3="4.19691"
                           yFract="0.49726422"
                           z3="6.36681"
                           zFract="0.2865351"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34572"
                           xFract="0.75186256"
                           y3="2.12044"
                           yFract="0.25123697"
                           z3="6.37091"
                           zFract="0.28671962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12788"
                           xFract="0.25211848"
                           y3="4.22213"
                           yFract="0.50025237"
                           z3="8.63514"
                           zFract="0.38862016"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.02101"
                           xFract="0.00248934"
                           y3="2.07831"
                           yFract="0.24624526"
                           z3="4.16459"
                           zFract="0.18742529"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.05384"
                           xFract="0.24334597"
                           y3="2.15741"
                           yFract="0.2556173"
                           z3="6.43311"
                           zFract="0.2895189"/>
                     <atom elementType="Zn"
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                           x3="6.33288"
                           xFract="0.75034123"
                           y3="0.00543"
                           yFract="0.00064336"
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                     <bond atomRefs2="a22 a78" order="S"/>
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                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2251"
                           xFract="0.50060427"
                           y3="6.31281"
                           yFract="0.74796327"
                           z3="4.21167"
                           zFract="0.1895441"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33023"
                           xFract="0.75002725"
                           y3="0.0065"
                           yFract="0.00077014"
                           z3="4.2246"
                           zFract="0.19012601"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21373"
                           xFract="0.49925711"
                           y3="6.30026"
                           yFract="0.7464763"
                           z3="8.39668"
                           zFract="0.37788839"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20234"
                           xFract="0.49790758"
                           y3="-0.00777"
                           yFract="-0.00092062"
                           z3="6.33741"
                           zFract="0.28521197"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00706"
                           xFract="0.00083649"
                           y3="6.33319"
                           yFract="0.75037796"
                           z3="4.24225"
                           zFract="0.19092034"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11902"
                           xFract="0.25106872"
                           y3="-0.00373"
                           yFract="-0.00044194"
                           z3="4.21217"
                           zFract="0.18956661"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04303"
                           xFract="0.00509834"
                           y3="6.31466"
                           yFract="0.74818246"
                           z3="8.41407"
                           zFract="0.37867102"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09363"
                           xFract="0.24806043"
                           y3="4.24058"
                           yFract="0.50243839"
                           z3="4.1788"
                           zFract="0.18806481"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33649"
                           xFract="0.75076896"
                           y3="6.37599"
                           yFract="0.75544905"
                           z3="6.33079"
                           zFract="0.28491404"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3425"
                           xFract="0.75148104"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="4.22718"
                           zFract="0.19024212"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21253"
                           xFract="0.49911493"
                           y3="2.09899"
                           yFract="0.2486955"
                           z3="8.43246"
                           zFract="0.37949865"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34152"
                           xFract="0.75136493"
                           y3="4.20378"
                           yFract="0.4980782"
                           z3="8.41369"
                           zFract="0.37865392"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16409"
                           xFract="0.49337559"
                           y3="4.22845"
                           yFract="0.50100118"
                           z3="6.31754"
                           zFract="0.28431773"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21446"
                           xFract="0.4993436"
                           y3="2.09829"
                           yFract="0.24861256"
                           z3="4.24309"
                           zFract="0.19095815"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10013"
                           xFract="0.24883057"
                           y3="6.3093"
                           yFract="0.74754739"
                           z3="6.34754"
                           zFract="0.28566787"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00484"
                           xFract="-0.00057346"
                           y3="2.11677"
                           yFract="0.25080213"
                           z3="8.69806"
                           zFract="0.39145185"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02124"
                           xFract="0.00251659"
                           y3="4.19892"
                           yFract="0.49750237"
                           z3="6.36838"
                           zFract="0.28660576"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34869"
                           xFract="0.75221445"
                           y3="2.11996"
                           yFract="0.25118009"
                           z3="6.37611"
                           zFract="0.28695365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12808"
                           xFract="0.25214218"
                           y3="4.22265"
                           yFract="0.50031398"
                           z3="8.64387"
                           zFract="0.38901305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02094"
                           xFract="0.00248104"
                           y3="2.07755"
                           yFract="0.24615521"
                           z3="4.16712"
                           zFract="0.18753915"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.05697"
                           xFract="0.24371682"
                           y3="2.15886"
                           yFract="0.2557891"
                           z3="6.43986"
                           zFract="0.28982268"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33403"
                           xFract="0.75047749"
                           y3="0.00196"
                           yFract="0.00023223"
                           z3="8.50087"
                           zFract="0.38257741"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01384"
                           xFract="0.00163981"
                           y3="0.02948"
                           yFract="0.00349289"
                           z3="6.40444"
                           zFract="0.28822862"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12349"
                           xFract="0.25159834"
                           y3="-0.0329"
                           yFract="-0.0038981"
                           z3="8.52574"
                           zFract="0.38369667"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.07379"
                           xFract="0.00874289"
                           y3="1.99788"
                           yFract="0.23671564"
                           z3="6.15809"
                           zFract="0.27714176"/>
                     <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="2.16453"
                           xFract="0.2564609"
                           y3="-0.0956"
                           yFract="-0.01132701"
                           z3="6.3145"
                           zFract="0.28418092"/>
                     <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="-0.00421"
                           xFract="-0.00049882"
                           y3="-0.09026"
                           yFract="-0.01069431"
                           z3="4.12558"
                           zFract="0.18566967"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.05718"
                           xFract="0.00677488"
                           y3="0.01262"
                           yFract="0.00149526"
                           z3="8.60642"
                           zFract="0.38732763"/>
                     <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="2.21182"
                           xFract="0.26206398"
                           y3="2.09615"
                           yFract="0.248359"
                           z3="4.12512"
                           zFract="0.18564896"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09221"
                           xFract="0.24789218"
                           y3="2.16031"
                           yFract="0.2559609"
                           z3="8.58575"
                           zFract="0.38639739"/>
                     <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="4.10677"
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                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a71" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a78" order="S"/>
                     <bond atomRefs2="a26 a68" order="S"/>
                     <bond atomRefs2="a27 a67" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a27 a64" order="S"/>
                     <bond atomRefs2="a28 a74" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a77" order="S"/>
                     <bond atomRefs2="a30 a41" order="S"/>
                     <bond atomRefs2="a30 a45" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
                     <bond atomRefs2="a31 a41" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a61" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.2260"
                           xFract="0.5007109"
                           y3="6.32115"
                           yFract="0.74895142"
                           z3="4.21345"
                           zFract="0.18962421"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33104"
                           xFract="0.75012322"
                           y3="0.00694"
                           yFract="0.00082227"
                           z3="4.22911"
                           zFract="0.19032898"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21261"
                           xFract="0.49912441"
                           y3="6.29894"
                           yFract="0.74631991"
                           z3="8.39988"
                           zFract="0.3780324"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20407"
                           xFract="0.49811256"
                           y3="-0.00954"
                           yFract="-0.00113033"
                           z3="6.33883"
                           zFract="0.28527588"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0060"
                           xFract="0.0007109"
                           y3="6.33367"
                           yFract="0.75043483"
                           z3="4.24379"
                           zFract="0.19098965"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11795"
                           xFract="0.25094194"
                           y3="-0.00316"
                           yFract="-0.00037441"
                           z3="4.21583"
                           zFract="0.18973132"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04396"
                           xFract="0.00520853"
                           y3="6.3129"
                           yFract="0.74797393"
                           z3="8.41641"
                           zFract="0.37877633"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09221"
                           xFract="0.24789218"
                           y3="4.24111"
                           yFract="0.50250118"
                           z3="4.17957"
                           zFract="0.18809946"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33647"
                           xFract="0.75076659"
                           y3="6.37921"
                           yFract="0.75583057"
                           z3="6.32982"
                           zFract="0.28487039"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3431"
                           xFract="0.75155213"
                           y3="4.2133"
                           yFract="0.49920616"
                           z3="4.22789"
                           zFract="0.19027408"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21058"
                           xFract="0.49888389"
                           y3="2.09927"
                           yFract="0.24872867"
                           z3="8.43293"
                           zFract="0.3795198"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34101"
                           xFract="0.7513045"
                           y3="4.20399"
                           yFract="0.49810308"
                           z3="8.41674"
                           zFract="0.37879118"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16471"
                           xFract="0.49344905"
                           y3="4.22867"
                           yFract="0.50102725"
                           z3="6.32315"
                           zFract="0.28457021"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21284"
                           xFract="0.49915166"
                           y3="2.09528"
                           yFract="0.24825592"
                           z3="4.24492"
                           zFract="0.1910405"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10113"
                           xFract="0.24894905"
                           y3="6.30358"
                           yFract="0.74686967"
                           z3="6.34778"
                           zFract="0.28567867"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0031"
                           xFract="-0.0003673"
                           y3="2.11776"
                           yFract="0.25091943"
                           z3="8.69867"
                           zFract="0.3914793"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.02295"
                           xFract="0.00271919"
                           y3="4.20022"
                           yFract="0.4976564"
                           z3="6.37203"
                           zFract="0.28677003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35136"
                           xFract="0.75253081"
                           y3="2.12135"
                           yFract="0.25134479"
                           z3="6.37732"
                           zFract="0.2870081"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12816"
                           xFract="0.25215166"
                           y3="4.22036"
                           yFract="0.50004265"
                           z3="8.64925"
                           zFract="0.38925518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02042"
                           xFract="0.00241943"
                           y3="2.07656"
                           yFract="0.24603791"
                           z3="4.16814"
                           zFract="0.18758506"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.05907"
                           xFract="0.24396564"
                           y3="2.15913"
                           yFract="0.25582109"
                           z3="6.4433"
                           zFract="0.2899775"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.33386"
                           xFract="0.75045735"
                           y3="-0.00132"
                           yFract="-0.0001564"
                           z3="8.50542"
                           zFract="0.38278218"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01656"
                           xFract="0.00196209"
                           y3="0.02895"
                           yFract="0.00343009"
                           z3="6.4050"
                           zFract="0.28825383"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.12468"
                           xFract="0.25173934"
                           y3="-0.03345"
                           yFract="-0.00396327"
                           z3="8.52713"
                           zFract="0.38375923"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.08075"
                           xFract="0.00956754"
                           y3="1.9983"
                           yFract="0.2367654"
                           z3="6.15953"
                           zFract="0.27720657"/>
                     <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="2.16396"
                           xFract="0.25639336"
                           y3="-0.10389"
                           yFract="-0.01230924"
                           z3="6.31539"
                           zFract="0.28422097"/>
                     <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="-0.00487"
                           xFract="-0.00057701"
                           y3="-0.09415"
                           yFract="-0.01115521"
                           z3="4.12538"
                           zFract="0.18566067"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.05841"
                           xFract="0.00692062"
                           y3="0.01289"
                           yFract="0.00152725"
                           z3="8.60985"
                           zFract="0.387482"/>
                     <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="2.21069"
                           xFract="0.26193009"
                           y3="2.0978"
                           yFract="0.2485545"
                           z3="4.12814"
                           zFract="0.18578488"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09215"
                           xFract="0.24788507"
                           y3="2.15958"
                           yFract="0.25587441"
                           z3="8.59057"
                           zFract="0.38661431"/>
                     <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="4.10041"
                           xFract="0.48583057"
                           y3="2.12465"
                           yFract="0.25173578"
                           z3="6.36591"
                           zFract="0.2864946"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7424763"
                           y3="0.08147"
                           yFract="0.00965284"
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                           zFract="0.28435419"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50082701"
                           y3="-0.20439"
                           yFract="-0.02421682"
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                           xFract="0.49524289"
                           y3="-0.01623"
                           yFract="-0.00192299"
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                           zFract="0.38166787"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.73873223"
                           y3="2.10369"
                           yFract="0.24925237"
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                     <atom elementType="O"
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                           xFract="0.75071445"
                           y3="2.09928"
                           yFract="0.24872986"
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                           zFract="0.38839919"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00930806"
                           y3="6.45625"
                           yFract="0.76495853"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09389"
                           xFract="0.24809123"
                           y3="4.29722"
                           yFract="0.50914929"
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                           zFract="0.2790045"/>
                     <atom elementType="O"
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                           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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                           x3="-0.01149"
                           xFract="-0.00136137"
                           y3="4.26737"
                           yFract="0.50561256"
                           z3="4.2550"
                           zFract="0.19149415"/>
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                           x3="0.01699"
                           xFract="0.00201303"
                           y3="4.20167"
                           yFract="0.4978282"
                           z3="8.50493"
                           zFract="0.38276013"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           x3="2.11575"
                           xFract="0.25068128"
                           y3="6.3465"
                           yFract="0.75195498"
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                           xFract="0.25305213"
                           y3="6.25852"
                           yFract="0.74153081"
                           z3="8.57895"
                           zFract="0.38609136"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a42" order="S"/>
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                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a53" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a47" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a38 a68" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a50" order="S"/>
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                     <bond atomRefs2="a40 a66" order="S"/>
                     <bond atomRefs2="a40 a41" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.22625"
                           xFract="0.50074052"
                           y3="6.31652"
                           yFract="0.74840284"
                           z3="4.21272"
                           zFract="0.18959136"/>
                     <atom elementType="Ni"
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                           x3="6.33196"
                           xFract="0.75023223"
                           y3="0.00847"
                           yFract="0.00100355"
                           z3="4.23142"
                           zFract="0.19043294"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21067"
                           xFract="0.49889455"
                           y3="6.29859"
                           yFract="0.74627844"
                           z3="8.40282"
                           zFract="0.37816472"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.20346"
                           xFract="0.49804028"
                           y3="-0.01044"
                           yFract="-0.00123697"
                           z3="6.34124"
                           zFract="0.28538434"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00576"
                           xFract="0.00068246"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="4.2443"
                           zFract="0.1910126"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.11676"
                           xFract="0.25080095"
                           y3="-0.00169"
                           yFract="-0.00020024"
                           z3="4.21867"
                           zFract="0.18985914"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.04545"
                           xFract="0.00538507"
                           y3="6.31233"
                           yFract="0.7479064"
                           z3="8.41833"
                           zFract="0.37886274"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09217"
                           xFract="0.24788744"
                           y3="4.24146"
                           yFract="0.50254265"
                           z3="4.17932"
                           zFract="0.18808821"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33675"
                           xFract="0.75079976"
                           y3="6.38063"
                           yFract="0.75599882"
                           z3="6.33055"
                           zFract="0.28490324"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.34219"
                           xFract="0.75144431"
                           y3="4.21313"
                           yFract="0.49918602"
                           z3="4.22773"
                           zFract="0.19026688"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20922"
                           xFract="0.49872275"
                           y3="2.09848"
                           yFract="0.24863507"
                           z3="8.43396"
                           zFract="0.37956616"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="6.34033"
                           xFract="0.75122393"
                           y3="4.20331"
                           yFract="0.49802251"
                           z3="8.41767"
                           zFract="0.37883303"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.16503"
                           xFract="0.49348697"
                           y3="4.22871"
                           yFract="0.50103199"
                           z3="6.32524"
                           zFract="0.28466427"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21322"
                           xFract="0.49919668"
                           y3="2.09397"
                           yFract="0.24810071"
                           z3="4.24612"
                           zFract="0.19109451"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10122"
                           xFract="0.24895972"
                           y3="6.30059"
                           yFract="0.7465154"
                           z3="6.34711"
                           zFract="0.28564851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="2.1178"
                           yFract="0.25092417"
                           z3="8.69781"
                           zFract="0.39144059"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0244"
                           xFract="0.002891"
                           y3="4.20049"
                           yFract="0.49768839"
                           z3="6.37499"
                           zFract="0.28690324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35369"
                           xFract="0.75280687"
                           y3="2.1224"
                           yFract="0.25146919"
                           z3="6.37816"
                           zFract="0.2870459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12795"
                           xFract="0.25212678"
                           y3="4.21881"
                           yFract="0.499859"
                           z3="8.65392"
                           zFract="0.38946535"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="0.02027"
                           xFract="0.00240166"
                           y3="2.07607"
                           yFract="0.24597986"
                           z3="4.16885"
                           zFract="0.18761701"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.05992"
                           xFract="0.24406635"
                           y3="2.15949"
                           yFract="0.25586374"
                           z3="6.4459"
                           zFract="0.29009451"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3331"
                           xFract="0.7503673"
                           y3="-0.00296"
                           yFract="-0.00035071"
                           z3="8.50845"
                           zFract="0.38291854"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01938"
                           xFract="0.00229621"
                           y3="0.02809"
                           yFract="0.0033282"
                           z3="6.40506"
                           zFract="0.28825653"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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         <module dictRef="cc:finalization" id="finalization">
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                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">-0.624 1.543 1.019 1.389 1.515 1.205 1.360 1.549 -1.260 1.263 -0.000 0.001 -0.002 0.001 -0.001 0.001 0.001 0.001 0.002 -0.000 0.619 0.548 -0.183 -0.458 -0.488 -0.218 0.508 -0.450 0.521 -0.254 0.002 -0.017 0.006 0.016 0.016 0.020 0.009 -0.004 0.015 0.019 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">-0.612 1.551 1.026 1.399 1.515 1.196 1.355 1.557 -1.249 1.254 0.004 0.005 -0.005 0.005 -0.000 0.005 0.006 0.004 0.009 -0.000 0.611 0.542 -0.182 -0.459 -0.482 -0.213 0.505 -0.446 0.514 -0.247 0.007 -0.022 0.013 0.026 0.021 0.025 0.027 -0.006 0.025 0.019 0.072 0.006 0.133 0.052 0.071 0.281 -0.036 -0.058 -0.019 0.004 0.048 -0.007 0.156 0.054 0.023 0.201 0.130 0.114 0.030 -0.090 0.152 0.051 0.013 -0.005 0.052 0.123 0.071 0.026 0.072 0.085 0.033 0.090 0.046 0.006 0.069 0.018 0.123 0.053 0.071 0.050</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.208</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.270</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.189</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.668</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.79075829</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.78679463</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.78877646</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4202</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1466440E-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>
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                        y3="6.31652"
                        yFract="0.74840284"
                        z3="4.21272"
                        zFract="0.18959136"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.33196"
                        xFract="0.75023223"
                        y3="0.00847"
                        yFract="0.00100355"
                        z3="4.23142"
                        zFract="0.19043294"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
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                        x3="4.21067"
                        xFract="0.49889455"
                        y3="6.29859"
                        yFract="0.74627844"
                        z3="8.40282"
                        zFract="0.37816472"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.20346"
                        xFract="0.49804028"
                        y3="-0.01044"
                        yFract="-0.00123697"
                        z3="6.34124"
                        zFract="0.28538434"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.00576"
                        xFract="0.00068246"
                        y3="6.3336"
                        yFract="0.75042654"
                        z3="4.2443"
                        zFract="0.1910126"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.11676"
                        xFract="0.25080095"
                        y3="-0.00169"
                        yFract="-0.00020024"
                        z3="4.21867"
                        zFract="0.18985914"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.04545"
                        xFract="0.00538507"
                        y3="6.31233"
                        yFract="0.7479064"
                        z3="8.41833"
                        zFract="0.37886274"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.09217"
                        xFract="0.24788744"
                        y3="4.24146"
                        yFract="0.50254265"
                        z3="4.17932"
                        zFract="0.18808821"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.33675"
                        xFract="0.75079976"
                        y3="6.38063"
                        yFract="0.75599882"
                        z3="6.33055"
                        zFract="0.28490324"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.34219"
                        xFract="0.75144431"
                        y3="4.21313"
                        yFract="0.49918602"
                        z3="4.22773"
                        zFract="0.19026688"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.20922"
                        xFract="0.49872275"
                        y3="2.09848"
                        yFract="0.24863507"
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                        zFract="0.37956616"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="6.34033"
                        xFract="0.75122393"
                        y3="4.20331"
                        yFract="0.49802251"
                        z3="8.41767"
                        zFract="0.37883303"/>
                  <atom elementType="Mg"
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                        x3="2.1100"
                        xFract="0.2500"
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                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
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                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
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                        y3="4.22871"
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                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
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                        x3="4.21322"
                        xFract="0.49919668"
                        y3="2.09397"
                        yFract="0.24810071"
                        z3="4.24612"
                        zFract="0.19109451"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.10122"
                        xFract="0.24895972"
                        y3="6.30059"
                        yFract="0.7465154"
                        z3="6.34711"
                        zFract="0.28564851"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.00241"
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                        z3="8.69781"
                        zFract="0.39144059"/>
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                        id="a26"
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.0244"
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                        y3="4.20049"
                        yFract="0.49768839"
                        z3="6.37499"
                        zFract="0.28690324"/>
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                        y3="2.1224"
                        yFract="0.25146919"
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                        zFract="0.2870459"/>
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                        y3="4.21881"
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.29009451"/>
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                        y3="-0.00296"
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                        zFract="0.38291854"/>
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                        y3="0.0000"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="0.0000"
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         </module>
      </module>
   </module>
</module>
