<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-12T16:22:39.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.7500"
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                        xFract="0.2500"
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                        zFract="0.18991"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                        zFract="0.37981999"/>
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
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                        zFract="0.09495"/>
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                        id="a10"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.18991"/>
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                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.18991"/>
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                        id="a12"
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                        xFract="0.0000"
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                        yFract="0.2500"
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.0000"
                        y3="6.3300"
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                        y3="4.2200"
                        yFract="0.5000"
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                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
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                        id="a24"
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                        yFract="0.0000"
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                        zFract="0.28485998"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
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                        id="a26"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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                        zFract="0.18991"/>
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                        id="a27"
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.18991"/>
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        y3="6.3300"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a59" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:idipol">
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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>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a11"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a46" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a54" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a79" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a69" order="S"/>
                     <bond atomRefs2="a30 a62" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" 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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10568"
                           xFract="0.24948815"
                           y3="4.2149"
                           yFract="0.49939573"
                           z3="4.23057"
                           zFract="0.19039469"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.10405"
                           xFract="0.24929502"
                           y3="-0.00201"
                           yFract="-0.00023815"
                           z3="8.42946"
                           zFract="0.37936364"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10469"
                           xFract="0.24937085"
                           y3="6.3338"
                           yFract="0.75045024"
                           z3="6.34046"
                           zFract="0.28534923"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00056"
                           xFract="-0.00006635"
                           y3="6.32887"
                           yFract="0.74986611"
                           z3="4.22841"
                           zFract="0.19029748"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.21006"
                           xFract="0.49882227"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="4.22305"
                           zFract="0.19005626"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.01171"
                           xFract="-0.00138744"
                           y3="2.10216"
                           yFract="0.24907109"
                           z3="8.42476"
                           zFract="0.37915212"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23264"
                           xFract="0.50149763"
                           y3="4.22891"
                           yFract="0.50105569"
                           z3="6.32601"
                           zFract="0.28469892"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1057"
                           xFract="0.24949052"
                           y3="4.22777"
                           yFract="0.50092062"
                           z3="8.42936"
                           zFract="0.37935914"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2244"
                           xFract="0.50052133"
                           y3="-0.00886"
                           yFract="-0.00104976"
                           z3="6.33338"
                           zFract="0.2850306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.00793"
                           xFract="-0.00093957"
                           y3="4.22053"
                           yFract="0.5000628"
                           z3="6.33594"
                           zFract="0.28514581"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33415"
                           xFract="0.75049171"
                           y3="4.22246"
                           yFract="0.50029147"
                           z3="8.47959"
                           zFract="0.38161971"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32988"
                           xFract="0.74998578"
                           y3="6.33235"
                           yFract="0.75027844"
                           z3="6.3460"
                           zFract="0.28559856"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00337"
                           xFract="-0.00039929"
                           y3="-0.00033"
                           yFract="-0.0000391"
                           z3="6.34509"
                           zFract="0.28555761"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10865"
                           xFract="0.24984005"
                           y3="0.00173"
                           yFract="0.00020498"
                           z3="4.22055"
                           zFract="0.18994374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00221"
                           xFract="0.00026185"
                           y3="2.10852"
                           yFract="0.24982464"
                           z3="4.21756"
                           zFract="0.18980918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33482"
                           xFract="0.75057109"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="8.46779"
                           zFract="0.38108866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22309"
                           xFract="0.50036611"
                           y3="6.33097"
                           yFract="0.75011493"
                           z3="4.21901"
                           zFract="0.18987444"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00432"
                           xFract="-0.00051185"
                           y3="6.33468"
                           yFract="0.7505545"
                           z3="8.48093"
                           zFract="0.38168002"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22892"
                           xFract="0.50105687"
                           y3="2.10533"
                           yFract="0.24944668"
                           z3="8.45011"
                           zFract="0.38029298"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.10187"
                           xFract="0.24903673"
                           y3="2.10476"
                           yFract="0.24937915"
                           z3="6.33278"
                           zFract="0.2850036"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33769"
                           xFract="0.75091114"
                           y3="2.11016"
                           yFract="0.25001896"
                           z3="6.33831"
                           zFract="0.28525248"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.3324"
                           xFract="0.75028436"
                           y3="4.22344"
                           yFract="0.50040758"
                           z3="4.22853"
                           zFract="0.19030288"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22976"
                           xFract="0.5011564"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="8.45186"
                           zFract="0.38037174"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33264"
                           xFract="0.7503128"
                           y3="-0.00367"
                           yFract="-0.00043483"
                           z3="4.23284"
                           zFract="0.19049685"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.0067"
                           xFract="0.00079384"
                           y3="2.10508"
                           yFract="0.24941706"
                           z3="6.34161"
                           zFract="0.28540099"/>
                     <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="2.12327"
                           xFract="0.25157227"
                           y3="-0.02655"
                           yFract="-0.00314573"
                           z3="6.3457"
                           zFract="0.28558506"/>
                     <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="-0.00077"
                           xFract="-0.00009123"
                           y3="-0.02955"
                           yFract="-0.00350118"
                           z3="4.19028"
                           zFract="0.18858146"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00922"
                           xFract="0.00109242"
                           y3="-0.00612"
                           yFract="-0.00072512"
                           z3="8.45029"
                           zFract="0.38030108"/>
                     <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="2.12638"
                           xFract="0.25194076"
                           y3="2.12993"
                           yFract="0.25236137"
                           z3="4.20907"
                           zFract="0.18942709"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0983"
                           xFract="0.24861374"
                           y3="2.10474"
                           yFract="0.24937678"
                           z3="8.46491"
                           zFract="0.38095905"/>
                     <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="4.21151"
                           xFract="0.49899408"
                           y3="2.11076"
                           yFract="0.25009005"
                           z3="6.30042"
                           zFract="0.28354725"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74834242"
                           y3="-0.00303"
                           yFract="-0.000359"
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                           zFract="0.2834649"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50036848"
                           y3="0.02226"
                           yFract="0.00263744"
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                           zFract="0.19066787"/>
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                           xFract="0.49874882"
                           y3="-0.00486"
                           yFract="-0.00057583"
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                           zFract="0.37992529"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.31092"
                           xFract="0.74773934"
                           y3="2.10831"
                           yFract="0.24979976"
                           z3="4.19371"
                           zFract="0.18873582"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33832"
                           xFract="0.75098578"
                           y3="2.1065"
                           yFract="0.24958531"
                           z3="8.45738"
                           zFract="0.38062016"/>
                     <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="0.02562"
                           xFract="0.00303555"
                           y3="6.33558"
                           yFract="0.75066114"
                           z3="6.26067"
                           zFract="0.28175833"/>
                     <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="2.11977"
                           xFract="0.25115758"
                           y3="4.24576"
                           yFract="0.50305213"
                           z3="6.31877"
                           zFract="0.28437309"/>
                     <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="0.02581"
                           xFract="0.00305806"
                           y3="4.25001"
                           yFract="0.50355569"
                           z3="4.21913"
                           zFract="0.18987984"/>
                     <atom elementType="O"
                           id="a67"
                           x3="0.00159"
                           xFract="0.00018839"
                           y3="4.22156"
                           yFract="0.50018483"
                           z3="8.45676"
                           zFract="0.38059226"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
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                     <bond atomRefs2="a37 a79" 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.4">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10183"
                           xFract="0.24903199"
                           y3="4.21036"
                           yFract="0.49885782"
                           z3="4.24015"
                           zFract="0.19082583"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09877"
                           xFract="0.24866943"
                           y3="-0.00379"
                           yFract="-0.00044905"
                           z3="8.42044"
                           zFract="0.3789577"/>
                     <atom elementType="Ni"
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                           x3="2.09997"
                           xFract="0.24881161"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="6.35013"
                           zFract="0.28578443"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00106"
                           xFract="-0.00012559"
                           y3="6.32787"
                           yFract="0.74974763"
                           z3="4.23607"
                           zFract="0.19064221"/>
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                           x3="4.20121"
                           xFract="0.4977737"
                           y3="2.10163"
                           yFract="0.24900829"
                           z3="4.22594"
                           zFract="0.19018632"/>
                     <atom elementType="Mg"
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                           x3="-0.02212"
                           xFract="-0.00262085"
                           y3="2.09518"
                           yFract="0.24824408"
                           z3="8.41156"
                           zFract="0.37855806"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24388"
                           xFract="0.50282938"
                           y3="4.23682"
                           yFract="0.50199289"
                           z3="6.32283"
                           zFract="0.28455581"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10187"
                           xFract="0.24903673"
                           y3="4.23469"
                           yFract="0.50174052"
                           z3="8.42025"
                           zFract="0.37894914"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22831"
                           xFract="0.5009846"
                           y3="-0.01673"
                           yFract="-0.00198223"
                           z3="6.33676"
                           zFract="0.28518272"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01498"
                           xFract="-0.00177488"
                           y3="4.2210"
                           yFract="0.50011848"
                           z3="6.34158"
                           zFract="0.28539964"/>
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                           id="a22"
                           x3="6.33785"
                           xFract="0.75093009"
                           y3="4.22465"
                           yFract="0.50055095"
                           z3="8.51515"
                           zFract="0.38322007"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32977"
                           xFract="0.74997275"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="6.3606"
                           zFract="0.28625563"/>
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                           id="a24"
                           x3="-0.00637"
                           xFract="-0.00075474"
                           y3="-0.00063"
                           yFract="-0.00007464"
                           z3="6.35887"
                           zFract="0.28617777"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10744"
                           xFract="0.24969668"
                           y3="0.00326"
                           yFract="0.00038626"
                           z3="4.22122"
                           zFract="0.1899739"/>
                     <atom elementType="Cu"
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                           x3="0.00417"
                           xFract="0.00049408"
                           y3="2.10721"
                           yFract="0.24966943"
                           z3="4.21556"
                           zFract="0.18971917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33911"
                           xFract="0.75107938"
                           y3="-0.00982"
                           yFract="-0.00116351"
                           z3="8.49285"
                           zFract="0.38221647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22584"
                           xFract="0.50069194"
                           y3="6.33183"
                           yFract="0.75021682"
                           z3="4.2183"
                           zFract="0.18984248"/>
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                           x3="-0.00816"
                           xFract="-0.00096682"
                           y3="6.33884"
                           yFract="0.75104739"
                           z3="8.51768"
                           zFract="0.38333393"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" 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>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09415"
                           xFract="0.24812204"
                           y3="4.20128"
                           yFract="0.49778199"
                           z3="4.25931"
                           zFract="0.19168812"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08819"
                           xFract="0.24741588"
                           y3="-0.00736"
                           yFract="-0.00087204"
                           z3="8.40241"
                           zFract="0.37814626"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09052"
                           xFract="0.24769194"
                           y3="6.34393"
                           yFract="0.75165047"
                           z3="6.36946"
                           zFract="0.28665437"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00206"
                           xFract="-0.00024408"
                           y3="6.32586"
                           yFract="0.74950948"
                           z3="4.25139"
                           zFract="0.19133168"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18353"
                           xFract="0.49567891"
                           y3="2.09375"
                           yFract="0.24807464"
                           z3="4.23172"
                           zFract="0.19044644"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.04294"
                           xFract="-0.00508768"
                           y3="2.08123"
                           yFract="0.24659123"
                           z3="8.38516"
                           zFract="0.37736994"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.26636"
                           xFract="0.50549289"
                           y3="4.25266"
                           yFract="0.50386967"
                           z3="6.31647"
                           zFract="0.28426958"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09423"
                           xFract="0.24813152"
                           y3="4.24851"
                           yFract="0.50337796"
                           z3="8.40203"
                           zFract="0.37812916"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23613"
                           xFract="0.50191114"
                           y3="-0.03248"
                           yFract="-0.00384834"
                           z3="6.34351"
                           zFract="0.2854865"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02909"
                           xFract="-0.00344668"
                           y3="4.22194"
                           yFract="0.50022986"
                           z3="6.35287"
                           zFract="0.28590774"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34524"
                           xFract="0.75180569"
                           y3="4.22903"
                           yFract="0.50106991"
                           z3="8.58626"
                           zFract="0.38642034"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32956"
                           xFract="0.74994787"
                           y3="6.33861"
                           yFract="0.75102014"
                           z3="6.38979"
                           zFract="0.28756931"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01236"
                           xFract="-0.00146445"
                           y3="-0.00122"
                           yFract="-0.00014455"
                           z3="6.38642"
                           zFract="0.28741764"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10503"
                           xFract="0.24941114"
                           y3="0.00633"
                           yFract="0.00075"
                           z3="4.22256"
                           zFract="0.1900342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00809"
                           xFract="0.00095853"
                           y3="2.10458"
                           yFract="0.24935782"
                           z3="4.21157"
                           zFract="0.1895396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34769"
                           xFract="0.75209597"
                           y3="-0.01906"
                           yFract="-0.00225829"
                           z3="8.54298"
                           zFract="0.38447255"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23134"
                           xFract="0.5013436"
                           y3="6.33355"
                           yFract="0.75042062"
                           z3="4.2169"
                           zFract="0.18977948"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01584"
                           xFract="-0.00187678"
                           y3="6.34717"
                           yFract="0.75203436"
                           z3="8.59118"
                           zFract="0.38664176"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.25271"
                           xFract="0.50387559"
                           y3="2.09288"
                           yFract="0.24797156"
                           z3="8.47814"
                           zFract="0.38155446"/>
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                           x3="2.0802"
                           xFract="0.24646919"
                           y3="2.09077"
                           yFract="0.24772156"
                           z3="6.3413"
                           zFract="0.28538704"/>
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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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                           id="a36"
                           x3="6.35821"
                           xFract="0.75334242"
                           y3="2.11058"
                           yFract="0.25006872"
                           z3="6.36158"
                           zFract="0.28629973"/>
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                           xFract="0.75104265"
                           y3="4.23261"
                           yFract="0.50149408"
                           z3="4.25182"
                           zFract="0.19135104"/>
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                           xFract="0.50424052"
                           y3="6.34839"
                           yFract="0.75217891"
                           z3="8.48455"
                           zFract="0.38184293"/>
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                           xFract="0.75114929"
                           y3="-0.01347"
                           yFract="-0.00159597"
                           z3="4.26764"
                           zFract="0.19206301"/>
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                           xFract="0.7500"
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                           z3="0.0000"
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                           xFract="0.0000"
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                           xFract="0.00291232"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
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                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
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                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09944"
                           xFract="0.24874882"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="4.24611"
                           zFract="0.19109406"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09548"
                           xFract="0.24827962"
                           y3="-0.00491"
                           yFract="-0.00058175"
                           z3="8.41483"
                           zFract="0.37870522"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09703"
                           xFract="0.24846327"
                           y3="6.33928"
                           yFract="0.75109953"
                           z3="6.35614"
                           zFract="0.28605491"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00137"
                           xFract="-0.00016232"
                           y3="6.32725"
                           yFract="0.74967417"
                           z3="4.24084"
                           zFract="0.19085689"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19571"
                           xFract="0.49712204"
                           y3="2.09918"
                           yFract="0.24871801"
                           z3="4.22774"
                           zFract="0.19026733"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0286"
                           xFract="-0.00338863"
                           y3="2.09084"
                           yFract="0.24772986"
                           z3="8.40334"
                           zFract="0.37818812"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25088"
                           xFract="0.50365877"
                           y3="4.24175"
                           yFract="0.50257701"
                           z3="6.32085"
                           zFract="0.2844667"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.09949"
                           xFract="0.24875474"
                           y3="4.23899"
                           yFract="0.50225"
                           z3="8.41458"
                           zFract="0.37869397"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23075"
                           xFract="0.5012737"
                           y3="-0.02163"
                           yFract="-0.0025628"
                           z3="6.33886"
                           zFract="0.28527723"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.01937"
                           xFract="-0.00229502"
                           y3="4.22129"
                           yFract="0.50015284"
                           z3="6.3451"
                           zFract="0.28555806"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34015"
                           xFract="0.75120261"
                           y3="4.22602"
                           yFract="0.50071327"
                           z3="8.53728"
                           zFract="0.38421602"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32971"
                           xFract="0.74996564"
                           y3="6.33573"
                           yFract="0.75067891"
                           z3="6.36969"
                           zFract="0.28666472"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.00823"
                           xFract="-0.00097512"
                           y3="-0.00081"
                           yFract="-0.00009597"
                           z3="6.36744"
                           zFract="0.28656346"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10669"
                           xFract="0.24960782"
                           y3="0.00422"
                           yFract="0.0005"
                           z3="4.22164"
                           zFract="0.1899928"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00539"
                           xFract="0.00063863"
                           y3="2.10639"
                           yFract="0.24957227"
                           z3="4.21432"
                           zFract="0.18966337"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.34178"
                           xFract="0.75139573"
                           y3="-0.0127"
                           yFract="-0.00150474"
                           z3="8.50845"
                           zFract="0.38291854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22755"
                           xFract="0.50089455"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="4.21787"
                           zFract="0.18982313"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.01055"
                           xFract="-0.00125"
                           y3="6.34143"
                           yFract="0.75135427"
                           z3="8.54056"
                           zFract="0.38436364"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.24179"
                           xFract="0.50258175"
                           y3="2.09859"
                           yFract="0.2486481"
                           z3="8.46527"
                           zFract="0.38097525"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.09015"
                           xFract="0.2476481"
                           y3="2.09719"
                           yFract="0.24848223"
                           z3="6.33739"
                           zFract="0.28521107"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.34879"
                           xFract="0.7522263"
                           y3="2.11039"
                           yFract="0.25004621"
                           z3="6.3509"
                           zFract="0.28581908"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33586"
                           xFract="0.75069431"
                           y3="4.2284"
                           yFract="0.50099526"
                           z3="4.24113"
                           zFract="0.19086994"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.24384"
                           xFract="0.50282464"
                           y3="6.34225"
                           yFract="0.75145142"
                           z3="8.46954"
                           zFract="0.38116742"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33646"
                           xFract="0.7507654"
                           y3="-0.00897"
                           yFract="-0.0010628"
                           z3="4.25166"
                           zFract="0.19134383"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.01637"
                           xFract="0.00193957"
                           y3="2.09797"
                           yFract="0.24857464"
                           z3="6.35894"
                           zFract="0.28618092"/>
                     <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="2.14241"
                           xFract="0.25384005"
                           y3="-0.06486"
                           yFract="-0.00768483"
                           z3="6.36894"
                           zFract="0.28663096"/>
                     <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="-0.00189"
                           xFract="-0.00022393"
                           y3="-0.07218"
                           yFract="-0.00855213"
                           z3="4.14769"
                           zFract="0.18666472"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02253"
                           xFract="0.00266943"
                           y3="-0.01496"
                           yFract="-0.00177251"
                           z3="8.46572"
                           zFract="0.3809955"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a58" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a51" order="S"/>
                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
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                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a80" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a24 a47" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11933"
                           xFract="0.25110545"
                           y3="4.20697"
                           yFract="0.49845616"
                           z3="4.24923"
                           zFract="0.19123447"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08375"
                           xFract="0.24688981"
                           y3="0.00642"
                           yFract="0.00076066"
                           z3="8.43021"
                           zFract="0.37939739"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1025"
                           xFract="0.24911137"
                           y3="6.33493"
                           yFract="0.75058412"
                           z3="6.34162"
                           zFract="0.28540144"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.02036"
                           xFract="0.00241232"
                           y3="6.32947"
                           yFract="0.7499372"
                           z3="4.15422"
                           zFract="0.1869586"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.20893"
                           xFract="0.49868839"
                           y3="2.09643"
                           yFract="0.24839218"
                           z3="4.20796"
                           zFract="0.18937714"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02711"
                           xFract="-0.00321209"
                           y3="2.08447"
                           yFract="0.24697512"
                           z3="8.42748"
                           zFract="0.37927453"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25593"
                           xFract="0.50425711"
                           y3="4.23917"
                           yFract="0.50227133"
                           z3="6.30847"
                           zFract="0.28390954"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.0850"
                           xFract="0.24703791"
                           y3="4.24436"
                           yFract="0.50288626"
                           z3="8.3932"
                           zFract="0.37773177"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23599"
                           xFract="0.50189455"
                           y3="-0.01971"
                           yFract="-0.00233531"
                           z3="6.33849"
                           zFract="0.28526058"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.02331"
                           xFract="-0.00276185"
                           y3="4.24333"
                           yFract="0.50276422"
                           z3="6.37024"
                           zFract="0.28668947"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.34476"
                           xFract="0.75174882"
                           y3="4.22219"
                           yFract="0.50025948"
                           z3="8.6103"
                           zFract="0.38750225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.33313"
                           xFract="0.75037085"
                           y3="6.34977"
                           yFract="0.75234242"
                           z3="6.3824"
                           zFract="0.28723672"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.01745"
                           xFract="-0.00206754"
                           y3="-0.02728"
                           yFract="-0.00323223"
                           z3="6.3694"
                           zFract="0.28665167"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.11782"
                           xFract="0.25092654"
                           y3="0.00613"
                           yFract="0.0007263"
                           z3="4.23835"
                           zFract="0.19074482"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00408"
                           xFract="-0.00048341"
                           y3="2.09999"
                           yFract="0.24881398"
                           z3="4.2001"
                           zFract="0.1890234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35223"
                           xFract="0.75263389"
                           y3="-0.02168"
                           yFract="-0.00256872"
                           z3="8.56678"
                           zFract="0.38554365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23134"
                           xFract="0.5013436"
                           y3="6.33508"
                           yFract="0.7506019"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00259"
                           xFract="-0.00030687"
                           y3="6.34841"
                           yFract="0.75218128"
                           z3="8.60652"
                           zFract="0.38733213"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23893"
                           xFract="0.50224289"
                           y3="2.09565"
                           yFract="0.24829976"
                           z3="8.46007"
                           zFract="0.38074122"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1120"
                           xFract="0.25023697"
                           y3="2.08953"
                           yFract="0.24757464"
                           z3="6.35438"
                           zFract="0.2859757"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32412"
                           xFract="0.74930332"
                           y3="2.10768"
                           yFract="0.24972512"
                           z3="6.34318"
                           zFract="0.28547165"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32635"
                           xFract="0.74956754"
                           y3="4.20691"
                           yFract="0.49844905"
                           z3="4.17895"
                           zFract="0.18807156"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25224"
                           xFract="0.50381991"
                           y3="6.34496"
                           yFract="0.75177251"
                           z3="8.48676"
                           zFract="0.38194239"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32573"
                           xFract="0.74949408"
                           y3="0.0122"
                           yFract="0.0014455"
                           z3="4.22383"
                           zFract="0.19009136"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.02525"
                           xFract="0.00299171"
                           y3="2.07728"
                           yFract="0.24612322"
                           z3="6.3526"
                           zFract="0.28589559"/>
                     <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="2.13861"
                           xFract="0.25338981"
                           y3="-0.09105"
                           yFract="-0.01078791"
                           z3="6.37639"
                           zFract="0.28696625"/>
                     <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="0.03257"
                           xFract="0.003859"
                           y3="-0.13193"
                           yFract="-0.01563152"
                           z3="4.08859"
                           zFract="0.18400495"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03482"
                           xFract="0.00412559"
                           y3="-0.03947"
                           yFract="-0.00467654"
                           z3="8.51081"
                           zFract="0.38302475"/>
                     <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="2.11493"
                           xFract="0.25058412"
                           y3="2.19776"
                           yFract="0.2603981"
                           z3="4.19756"
                           zFract="0.18890909"/>
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                           x3="2.08275"
                           xFract="0.24677133"
                           y3="2.09122"
                           yFract="0.24777488"
                           z3="8.51757"
                           zFract="0.38332898"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4955391"
                           y3="2.11836"
                           yFract="0.25099052"
                           z3="6.31724"
                           zFract="0.28430423"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74624289"
                           y3="-0.01623"
                           yFract="-0.00192299"
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                           zFract="0.28188524"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49579147"
                           y3="0.03808"
                           yFract="0.00451185"
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                           zFract="0.1915207"/>
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                           xFract="0.49534479"
                           y3="-0.01423"
                           yFract="-0.00168602"
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                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74688626"
                           y3="2.11393"
                           yFract="0.25046564"
                           z3="4.14947"
                           zFract="0.18674482"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34071"
                           xFract="0.75126896"
                           y3="2.08264"
                           yFract="0.24675829"
                           z3="8.51384"
                           zFract="0.38316112"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.12566"
                           xFract="0.01488863"
                           y3="6.3704"
                           yFract="0.75478673"
                           z3="6.0909"
                           zFract="0.27411791"/>
                     <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="2.12767"
                           xFract="0.2520936"
                           y3="4.30653"
                           yFract="0.51025237"
                           z3="6.32541"
                           zFract="0.28467192"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                     <atom elementType="Ni"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.09817"
                           xFract="0.24859834"
                           y3="4.21445"
                           yFract="0.49934242"
                           z3="4.2450"
                           zFract="0.1910441"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24681161"
                           y3="0.00436"
                           yFract="0.00051659"
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                           zFract="0.38022052"/>
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                           y3="6.33987"
                           yFract="0.75116943"
                           z3="6.33207"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.74864455"
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                           zFract="0.18687129"/>
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                           xFract="0.49718839"
                           y3="2.0965"
                           yFract="0.24840047"
                           z3="4.20606"
                           zFract="0.18929163"/>
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                           xFract="-0.00322156"
                           y3="2.07985"
                           yFract="0.24642773"
                           z3="8.43982"
                           zFract="0.37982988"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.25561"
                           xFract="0.50421919"
                           y3="4.24656"
                           yFract="0.50314692"
                           z3="6.31631"
                           zFract="0.28426238"/>
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                           x3="2.08355"
                           xFract="0.24686611"
                           y3="4.24919"
                           yFract="0.50345853"
                           z3="8.39706"
                           zFract="0.37790549"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50137322"
                           y3="-0.02823"
                           yFract="-0.00334479"
                           z3="6.34991"
                           zFract="0.28577453"/>
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                           xFract="-0.00384716"
                           y3="4.25614"
                           yFract="0.50428199"
                           z3="6.37455"
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                           y3="4.21562"
                           yFract="0.49948104"
                           z3="8.63783"
                           zFract="0.38874122"/>
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                           xFract="0.7513981"
                           y3="6.34648"
                           yFract="0.75195261"
                           z3="6.37788"
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                           xFract="-0.00219076"
                           y3="-0.03774"
                           yFract="-0.00447156"
                           z3="6.36455"
                           zFract="0.28643339"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="0.01026"
                           yFract="0.00121564"
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                           xFract="0.00020735"
                           y3="2.09666"
                           yFract="0.24841943"
                           z3="4.20341"
                           zFract="0.18917237"/>
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                           xFract="0.75297393"
                           y3="-0.0213"
                           yFract="-0.0025237"
                           z3="8.5978"
                           zFract="0.38693969"/>
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                           xFract="0.50246445"
                           y3="6.33587"
                           yFract="0.7506955"
                           z3="4.22157"
                           zFract="0.18998965"/>
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                           xFract="0.0008282"
                           y3="6.35152"
                           yFract="0.75254976"
                           z3="8.63235"
                           zFract="0.3884946"/>
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                           x3="6.3300"
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                     <bond atomRefs2="a40 a58" 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>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.08876"
                           xFract="0.24748341"
                           y3="4.21778"
                           yFract="0.49973697"
                           z3="4.24312"
                           zFract="0.1909595"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0828"
                           xFract="0.24677725"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="8.45664"
                           zFract="0.38058686"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09393"
                           xFract="0.24809597"
                           y3="6.34207"
                           yFract="0.75143009"
                           z3="6.32782"
                           zFract="0.28478038"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.03955"
                           xFract="0.00468602"
                           y3="6.3137"
                           yFract="0.74806872"
                           z3="4.15141"
                           zFract="0.18683213"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19064"
                           xFract="0.49652133"
                           y3="2.09653"
                           yFract="0.24840403"
                           z3="4.20521"
                           zFract="0.18925338"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02722"
                           xFract="-0.00322512"
                           y3="2.0778"
                           yFract="0.24618483"
                           z3="8.44531"
                           zFract="0.38007696"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25547"
                           xFract="0.50420261"
                           y3="4.24985"
                           yFract="0.50353673"
                           z3="6.31979"
                           zFract="0.28441899"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08291"
                           xFract="0.24679028"
                           y3="4.25134"
                           yFract="0.50371327"
                           z3="8.39878"
                           zFract="0.3779829"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22963"
                           xFract="0.501141"
                           y3="-0.03202"
                           yFract="-0.00379384"
                           z3="6.35499"
                           zFract="0.28600315"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.03655"
                           xFract="-0.00433057"
                           y3="4.26184"
                           yFract="0.50495735"
                           z3="6.37647"
                           zFract="0.28696985"/>
                     <atom elementType="Cu"
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                           x3="6.33828"
                           xFract="0.75098104"
                           y3="4.21269"
                           yFract="0.49913389"
                           z3="8.65008"
                           zFract="0.38929253"/>
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                           id="a23"
                           x3="6.34565"
                           xFract="0.75185427"
                           y3="6.34502"
                           yFract="0.75177962"
                           z3="6.37587"
                           zFract="0.28694284"/>
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                           id="a24"
                           x3="-0.01896"
                           xFract="-0.00224645"
                           y3="-0.04239"
                           yFract="-0.00502251"
                           z3="6.36239"
                           zFract="0.28633618"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10553"
                           xFract="0.24947038"
                           y3="0.01209"
                           yFract="0.00143246"
                           z3="4.25304"
                           zFract="0.19140594"/>
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                           x3="0.00434"
                           xFract="0.00051422"
                           y3="2.09518"
                           yFract="0.24824408"
                           z3="4.20489"
                           zFract="0.18923897"/>
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                           id="a28"
                           x3="6.35638"
                           xFract="0.75312559"
                           y3="-0.02113"
                           yFract="-0.00250355"
                           z3="8.61161"
                           zFract="0.38756121"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.24501"
                           xFract="0.50296327"
                           y3="6.33621"
                           yFract="0.75073578"
                           z3="4.22317"
                           zFract="0.19006166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01125"
                           xFract="0.00133294"
                           y3="6.35291"
                           yFract="0.75271445"
                           z3="8.64384"
                           zFract="0.3890117"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50174645"
                           y3="2.09913"
                           yFract="0.24871209"
                           z3="8.47641"
                           zFract="0.3814766"/>
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                           xFract="0.24864218"
                           y3="2.08208"
                           yFract="0.24669194"
                           z3="6.36556"
                           zFract="0.28647885"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33231"
                           xFract="0.7502737"
                           y3="2.1151"
                           yFract="0.25060427"
                           z3="6.36129"
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                           xFract="0.75096919"
                           y3="4.21528"
                           yFract="0.49944076"
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                           xFract="0.75009953"
                           y3="0.00279"
                           yFract="0.00033057"
                           z3="4.21781"
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
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                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.09741"
                           xFract="0.24850829"
                           y3="4.22094"
                           yFract="0.50011137"
                           z3="4.24206"
                           zFract="0.19091179"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08339"
                           xFract="0.24684716"
                           y3="-0.00368"
                           yFract="-0.00043602"
                           z3="8.46732"
                           zFract="0.38106751"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08717"
                           xFract="0.24729502"
                           y3="6.3417"
                           yFract="0.75138626"
                           z3="6.32904"
                           zFract="0.28483528"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05101"
                           xFract="0.00604384"
                           y3="6.32665"
                           yFract="0.74960308"
                           z3="4.14269"
                           zFract="0.18643969"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.1815"
                           xFract="0.49543839"
                           y3="2.10059"
                           yFract="0.24888507"
                           z3="4.22009"
                           zFract="0.18992304"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02721"
                           xFract="-0.00322393"
                           y3="2.07355"
                           yFract="0.24568128"
                           z3="8.44834"
                           zFract="0.38021332"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2490"
                           xFract="0.50343602"
                           y3="4.25026"
                           yFract="0.50358531"
                           z3="6.32531"
                           zFract="0.28466742"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.08188"
                           xFract="0.24666825"
                           y3="4.25467"
                           yFract="0.50410782"
                           z3="8.41336"
                           zFract="0.37863906"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22854"
                           xFract="0.50101185"
                           y3="-0.0331"
                           yFract="-0.0039218"
                           z3="6.36184"
                           zFract="0.28631143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.04311"
                           xFract="-0.00510782"
                           y3="4.26413"
                           yFract="0.50522867"
                           z3="6.38234"
                           zFract="0.28723402"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33552"
                           xFract="0.75065403"
                           y3="4.21182"
                           yFract="0.49903081"
                           z3="8.65566"
                           zFract="0.38954365"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.35584"
                           xFract="0.75306161"
                           y3="6.34272"
                           yFract="0.75150711"
                           z3="6.37965"
                           zFract="0.28711296"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02073"
                           xFract="-0.00245616"
                           y3="-0.03805"
                           yFract="-0.00450829"
                           z3="6.36579"
                           zFract="0.2864892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09792"
                           xFract="0.24856872"
                           y3="0.01633"
                           yFract="0.00193483"
                           z3="4.25258"
                           zFract="0.19138524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0063"
                           xFract="0.00074645"
                           y3="2.09201"
                           yFract="0.24786848"
                           z3="4.21415"
                           zFract="0.18965572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35746"
                           xFract="0.75325355"
                           y3="-0.02384"
                           yFract="-0.00282464"
                           z3="8.62365"
                           zFract="0.38810306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.25228"
                           xFract="0.50382464"
                           y3="6.33429"
                           yFract="0.75050829"
                           z3="4.22558"
                           zFract="0.19017012"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.01102"
                           xFract="0.00130569"
                           y3="6.35338"
                           yFract="0.75277014"
                           z3="8.65113"
                           zFract="0.38933978"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.23168"
                           xFract="0.50138389"
                           y3="2.0993"
                           yFract="0.24873223"
                           z3="8.48212"
                           zFract="0.38173357"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.08849"
                           xFract="0.24745142"
                           y3="2.08381"
                           yFract="0.24689692"
                           z3="6.37008"
                           zFract="0.28668227"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3406"
                           xFract="0.75125592"
                           y3="2.11662"
                           yFract="0.25078436"
                           z3="6.3729"
                           zFract="0.28680918"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34269"
                           xFract="0.75150355"
                           y3="4.21848"
                           yFract="0.49981991"
                           z3="4.19997"
                           zFract="0.18901755"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25106"
                           xFract="0.50368009"
                           y3="6.34307"
                           yFract="0.75154858"
                           z3="8.49001"
                           zFract="0.38208866"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33677"
                           xFract="0.75080213"
                           y3="-0.00216"
                           yFract="-0.00025592"
                           z3="4.22742"
                           zFract="0.19025293"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="0.01316"
                           xFract="0.00155924"
                           y3="2.03437"
                           yFract="0.2410391"
                           z3="6.3756"
                           zFract="0.28693069"/>
                     <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="2.1112"
                           xFract="0.25014218"
                           y3="-0.09227"
                           yFract="-0.01093246"
                           z3="6.37544"
                           zFract="0.28692349"/>
                     <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="0.06521"
                           xFract="0.0077263"
                           y3="-0.15985"
                           yFract="-0.01893957"
                           z3="4.0375"
                           zFract="0.18170567"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03958"
                           xFract="0.00468957"
                           y3="-0.04087"
                           yFract="-0.00484242"
                           z3="8.57981"
                           zFract="0.38613006"/>
                     <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="2.10302"
                           xFract="0.24917299"
                           y3="2.2373"
                           yFract="0.26508294"
                           z3="4.22692"
                           zFract="0.19023042"/>
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                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a79" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a44" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10303"
                           xFract="0.24917417"
                           y3="4.22531"
                           yFract="0.50062915"
                           z3="4.24298"
                           zFract="0.1909532"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08131"
                           xFract="0.24660071"
                           y3="-0.01125"
                           yFract="-0.00133294"
                           z3="8.47926"
                           zFract="0.38160486"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08922"
                           xFract="0.24753791"
                           y3="6.3443"
                           yFract="0.75169431"
                           z3="6.33811"
                           zFract="0.28524347"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05659"
                           xFract="0.00670498"
                           y3="6.31402"
                           yFract="0.74810664"
                           z3="4.15312"
                           zFract="0.18690909"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18079"
                           xFract="0.49535427"
                           y3="2.10145"
                           yFract="0.24898697"
                           z3="4.23635"
                           zFract="0.19065482"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02651"
                           xFract="-0.003141"
                           y3="2.06786"
                           yFract="0.24500711"
                           z3="8.45998"
                           zFract="0.38073717"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24096"
                           xFract="0.50248341"
                           y3="4.25079"
                           yFract="0.5036481"
                           z3="6.33354"
                           zFract="0.2850378"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07782"
                           xFract="0.2461872"
                           y3="4.25874"
                           yFract="0.50459005"
                           z3="8.43332"
                           zFract="0.37953735"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22786"
                           xFract="0.50093128"
                           y3="-0.03121"
                           yFract="-0.00369787"
                           z3="6.36642"
                           zFract="0.28651755"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.04787"
                           xFract="-0.0056718"
                           y3="4.2654"
                           yFract="0.50537915"
                           z3="6.39136"
                           zFract="0.28763996"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33315"
                           xFract="0.75037322"
                           y3="4.21271"
                           yFract="0.49913626"
                           z3="8.65998"
                           zFract="0.38973807"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37064"
                           xFract="0.75481517"
                           y3="6.34296"
                           yFract="0.75153555"
                           z3="6.38781"
                           zFract="0.2874802"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02375"
                           xFract="-0.00281398"
                           y3="-0.03506"
                           yFract="-0.00415403"
                           z3="6.37983"
                           zFract="0.28712106"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09982"
                           xFract="0.24879384"
                           y3="0.02323"
                           yFract="0.00275237"
                           z3="4.25078"
                           zFract="0.19130423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00344"
                           xFract="0.00040758"
                           y3="2.09034"
                           yFract="0.24767062"
                           z3="4.22637"
                           zFract="0.19020567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35951"
                           xFract="0.75349645"
                           y3="-0.02771"
                           yFract="-0.00328318"
                           z3="8.63698"
                           zFract="0.38870297"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26265"
                           xFract="0.50505332"
                           y3="6.33526"
                           yFract="0.75062322"
                           z3="4.22935"
                           zFract="0.19033978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00612"
                           xFract="0.00072512"
                           y3="6.35614"
                           yFract="0.75309716"
                           z3="8.65823"
                           zFract="0.38965932"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22788"
                           xFract="0.50093365"
                           y3="2.09666"
                           yFract="0.24841943"
                           z3="8.4850"
                           zFract="0.38186319"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.07847"
                           xFract="0.24626422"
                           y3="2.08907"
                           yFract="0.24752014"
                           z3="6.37798"
                           zFract="0.2870378"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3438"
                           xFract="0.75163507"
                           y3="2.11569"
                           yFract="0.25067417"
                           z3="6.38607"
                           zFract="0.28740189"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.34902"
                           xFract="0.75225355"
                           y3="4.21687"
                           yFract="0.49962915"
                           z3="4.20651"
                           zFract="0.18931188"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25417"
                           xFract="0.50404858"
                           y3="6.34365"
                           yFract="0.7516173"
                           z3="8.48581"
                           zFract="0.38189964"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.33973"
                           xFract="0.75115284"
                           y3="-0.00135"
                           yFract="-0.00015995"
                           z3="4.23251"
                           zFract="0.190482"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.00144"
                           xFract="-0.00017062"
                           y3="2.01264"
                           yFract="0.23846445"
                           z3="6.40117"
                           zFract="0.28808146"/>
                     <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="2.09642"
                           xFract="0.248391"
                           y3="-0.08705"
                           yFract="-0.01031398"
                           z3="6.38437"
                           zFract="0.28732538"/>
                     <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="0.07626"
                           xFract="0.00903555"
                           y3="-0.1412"
                           yFract="-0.01672986"
                           z3="4.03314"
                           zFract="0.18150945"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04042"
                           xFract="0.0047891"
                           y3="-0.03349"
                           yFract="-0.00396801"
                           z3="8.61644"
                           zFract="0.38777858"/>
                     <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="2.10088"
                           xFract="0.24891943"
                           y3="2.25106"
                           yFract="0.26671327"
                           z3="4.23828"
                           zFract="0.19074167"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09518"
                           xFract="0.24824408"
                           y3="2.12088"
                           yFract="0.2512891"
                           z3="8.51531"
                           zFract="0.38322727"/>
                     <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="4.18956"
                           xFract="0.49639336"
                           y3="2.1140"
                           yFract="0.25047393"
                           z3="6.31631"
                           zFract="0.28426238"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74865047"
                           y3="-0.0415"
                           yFract="-0.00491706"
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                           zFract="0.28117012"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49243009"
                           y3="0.02965"
                           yFract="0.00351303"
                           z3="4.27024"
                           zFract="0.19218002"/>
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                           xFract="0.49472275"
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                           yFract="-0.00448223"
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                           zFract="0.3814865"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.30145"
                           xFract="0.7466173"
                           y3="2.10225"
                           yFract="0.24908175"
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                           zFract="0.18820477"/>
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                           id="a60"
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                           xFract="0.74973697"
                           y3="2.04709"
                           yFract="0.24254621"
                           z3="8.54489"
                           zFract="0.38455851"/>
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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="0.17329"
                           xFract="0.02053199"
                           y3="6.41149"
                           yFract="0.75965521"
                           z3="6.0558"
                           zFract="0.27253825"/>
                     <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="2.08964"
                           xFract="0.24758768"
                           y3="4.31182"
                           yFract="0.51087915"
                           z3="6.34967"
                           zFract="0.28576373"/>
                     <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="0.08022"
                           xFract="0.00950474"
                           y3="4.33585"
                           yFract="0.5137263"
                           z3="4.21599"
                           zFract="0.18973852"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.03239"
                           xFract="-0.00383768"
                           y3="4.25088"
                           yFract="0.50365877"
                           z3="8.55043"
                           zFract="0.38480783"/>
                     <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="2.0297"
                           xFract="0.24048578"
                           y3="6.20493"
                           yFract="0.73518128"
                           z3="4.1618"
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                     <bond atomRefs2="a33 a52" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10381"
                           xFract="0.24926659"
                           y3="4.22634"
                           yFract="0.50075118"
                           z3="4.2434"
                           zFract="0.1909721"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08058"
                           xFract="0.24651422"
                           y3="-0.01284"
                           yFract="-0.00152133"
                           z3="8.48183"
                           zFract="0.38172052"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09067"
                           xFract="0.24770972"
                           y3="6.34518"
                           yFract="0.75179858"
                           z3="6.34087"
                           zFract="0.28536769"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05704"
                           xFract="0.00675829"
                           y3="6.30845"
                           yFract="0.74744668"
                           z3="4.15749"
                           zFract="0.18710576"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18164"
                           xFract="0.49545498"
                           y3="2.10125"
                           yFract="0.24896327"
                           z3="4.23981"
                           zFract="0.19081053"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02629"
                           xFract="-0.00311493"
                           y3="2.06654"
                           yFract="0.24485071"
                           z3="8.46336"
                           zFract="0.38088929"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23914"
                           xFract="0.50226777"
                           y3="4.25092"
                           yFract="0.50366351"
                           z3="6.33553"
                           zFract="0.28512736"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.07664"
                           xFract="0.24604739"
                           y3="4.25965"
                           yFract="0.50469787"
                           z3="8.4380"
                           zFract="0.37974797"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22777"
                           xFract="0.50092062"
                           y3="-0.03048"
                           yFract="-0.00361137"
                           z3="6.36709"
                           zFract="0.2865477"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.04862"
                           xFract="-0.00576066"
                           y3="4.26554"
                           yFract="0.50539573"
                           z3="6.39356"
                           zFract="0.28773897"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.33271"
                           xFract="0.75032109"
                           y3="4.21309"
                           yFract="0.49918128"
                           z3="8.66071"
                           zFract="0.38977093"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37418"
                           xFract="0.7552346"
                           y3="6.34331"
                           yFract="0.75157701"
                           z3="6.38998"
                           zFract="0.28757786"/>
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                           id="a24"
                           x3="-0.02451"
                           xFract="-0.00290403"
                           y3="-0.03461"
                           yFract="-0.00410071"
                           z3="6.38393"
                           zFract="0.28730558"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10133"
                           xFract="0.24897275"
                           y3="0.02495"
                           yFract="0.00295616"
                           z3="4.25026"
                           zFract="0.19128083"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00229"
                           xFract="0.00027133"
                           y3="2.09018"
                           yFract="0.24765166"
                           z3="4.2292"
                           zFract="0.19033303"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.36004"
                           xFract="0.75355924"
                           y3="-0.02863"
                           yFract="-0.00339218"
                           z3="8.63983"
                           zFract="0.38883123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26512"
                           xFract="0.50534597"
                           y3="6.3358"
                           yFract="0.7506872"
                           z3="4.23027"
                           zFract="0.19038119"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.00458"
                           xFract="0.00054265"
                           y3="6.35697"
                           yFract="0.7531955"
                           z3="8.65965"
                           zFract="0.38972322"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22703"
                           xFract="0.50083294"
                           y3="2.09579"
                           yFract="0.24831635"
                           z3="8.48525"
                           zFract="0.38187444"/>
                     <atom elementType="Zn"
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                           x3="2.07644"
                           xFract="0.2460237"
                           y3="2.09055"
                           yFract="0.2476955"
                           z3="6.37998"
                           zFract="0.28712781"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34386"
                           xFract="0.75164218"
                           y3="2.11522"
                           yFract="0.25061848"
                           z3="6.38893"
                           zFract="0.2875306"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a25 a66" order="S"/>
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                     <bond atomRefs2="a25 a41" order="S"/>
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                     <bond atomRefs2="a26 a46" order="S"/>
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                     <bond atomRefs2="a29 a72" order="S"/>
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                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
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                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="4.22858"
                           yFract="0.50101659"
                           z3="4.24975"
                           zFract="0.19125788"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.07724"
                           xFract="0.24611848"
                           y3="-0.01422"
                           yFract="-0.00168483"
                           z3="8.49289"
                           zFract="0.38221827"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08328"
                           xFract="0.24683412"
                           y3="6.35196"
                           yFract="0.7526019"
                           z3="6.35667"
                           zFract="0.28607876"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.06122"
                           xFract="0.00725355"
                           y3="6.33395"
                           yFract="0.75046801"
                           z3="4.15801"
                           zFract="0.18712916"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19148"
                           xFract="0.49662085"
                           y3="2.10239"
                           yFract="0.24909834"
                           z3="4.24339"
                           zFract="0.19097165"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.02855"
                           xFract="-0.0033827"
                           y3="2.06419"
                           yFract="0.24457227"
                           z3="8.49398"
                           zFract="0.38226733"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23624"
                           xFract="0.50192417"
                           y3="4.25497"
                           yFract="0.50414336"
                           z3="6.34658"
                           zFract="0.28562466"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.06964"
                           xFract="0.24521801"
                           y3="4.26244"
                           yFract="0.50502844"
                           z3="8.45464"
                           zFract="0.38049685"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22625"
                           xFract="0.50074052"
                           y3="-0.02985"
                           yFract="-0.00353673"
                           z3="6.37465"
                           zFract="0.28688794"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.04901"
                           xFract="-0.00580687"
                           y3="4.26177"
                           yFract="0.50494905"
                           z3="6.40997"
                           zFract="0.2884775"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.32842"
                           xFract="0.7498128"
                           y3="4.21204"
                           yFract="0.49905687"
                           z3="8.6645"
                           zFract="0.38994149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.38368"
                           xFract="0.75636019"
                           y3="6.34448"
                           yFract="0.75171564"
                           z3="6.39885"
                           zFract="0.28797705"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02568"
                           xFract="-0.00304265"
                           y3="-0.04315"
                           yFract="-0.00511256"
                           z3="6.40748"
                           zFract="0.28836544"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10882"
                           xFract="0.24986019"
                           y3="0.0290"
                           yFract="0.00343602"
                           z3="4.25079"
                           zFract="0.19130468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.00119"
                           xFract="-0.000141"
                           y3="2.0917"
                           yFract="0.24783175"
                           z3="4.24099"
                           zFract="0.19086364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35923"
                           xFract="0.75346327"
                           y3="-0.02633"
                           yFract="-0.00311967"
                           z3="8.6547"
                           zFract="0.38950045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.27724"
                           xFract="0.50678199"
                           y3="6.33933"
                           yFract="0.75110545"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0009"
                           xFract="-0.00010664"
                           y3="6.3621"
                           yFract="0.75380332"
                           z3="8.6677"
                           zFract="0.39008551"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.22415"
                           xFract="0.50049171"
                           y3="2.09036"
                           yFract="0.24767299"
                           z3="8.48908"
                           zFract="0.3820468"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06855"
                           xFract="0.24508886"
                           y3="2.09954"
                           yFract="0.24876066"
                           z3="6.3909"
                           zFract="0.28761926"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33527"
                           xFract="0.75062441"
                           y3="2.11335"
                           yFract="0.25039692"
                           z3="6.40434"
                           zFract="0.28822412"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35037"
                           xFract="0.75241351"
                           y3="4.21165"
                           yFract="0.49901066"
                           z3="4.21081"
                           zFract="0.1895054"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25926"
                           xFract="0.50465166"
                           y3="6.34364"
                           yFract="0.75161611"
                           z3="8.48205"
                           zFract="0.38173042"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3444"
                           xFract="0.75170616"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="4.23082"
                           zFract="0.19040594"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.01608"
                           xFract="-0.00190521"
                           y3="1.99225"
                           yFract="0.23604858"
                           z3="6.43495"
                           zFract="0.28960171"/>
                     <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="2.0888"
                           xFract="0.24748815"
                           y3="-0.08136"
                           yFract="-0.00963981"
                           z3="6.41088"
                           zFract="0.28851845"/>
                     <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="0.09415"
                           xFract="0.01115521"
                           y3="-0.12091"
                           yFract="-0.01432583"
                           z3="4.03773"
                           zFract="0.18171602"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04269"
                           xFract="0.00505806"
                           y3="-0.02963"
                           yFract="-0.00351066"
                           z3="8.67522"
                           zFract="0.39042394"/>
                     <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="2.09761"
                           xFract="0.24853199"
                           y3="2.26425"
                           yFract="0.26827607"
                           z3="4.25282"
                           zFract="0.19139604"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10528"
                           xFract="0.24944076"
                           y3="2.13116"
                           yFract="0.25250711"
                           z3="8.52158"
                           zFract="0.38350945"/>
                     <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="4.19668"
                           xFract="0.49723697"
                           y3="2.11496"
                           yFract="0.25058768"
                           z3="6.33835"
                           zFract="0.28525428"/>
                     <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="6.3235"
                           xFract="0.74922986"
                           y3="-0.06352"
                           yFract="-0.00752607"
                           z3="6.26583"
                           zFract="0.28199055"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.13762"
                           xFract="0.49023934"
                           y3="0.0342"
                           yFract="0.00405213"
                           z3="4.28325"
                           zFract="0.19276553"/>
                     <atom elementType="O"
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                           x3="4.1772"
                           xFract="0.49492891"
                           y3="-0.04318"
                           yFract="-0.00511611"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10663"
                           xFract="0.24960071"
                           y3="4.2310"
                           yFract="0.50130332"
                           z3="4.26354"
                           zFract="0.19187849"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.07651"
                           xFract="0.24603199"
                           y3="-0.01099"
                           yFract="-0.00130213"
                           z3="8.50674"
                           zFract="0.38284158"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08469"
                           xFract="0.24700118"
                           y3="6.34993"
                           yFract="0.75236137"
                           z3="6.36942"
                           zFract="0.28665257"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05956"
                           xFract="0.00705687"
                           y3="6.33445"
                           yFract="0.75052725"
                           z3="4.15927"
                           zFract="0.18718587"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.19015"
                           xFract="0.49646327"
                           y3="2.10797"
                           yFract="0.24975948"
                           z3="4.24568"
                           zFract="0.19107471"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03483"
                           xFract="-0.00412678"
                           y3="2.06384"
                           yFract="0.24453081"
                           z3="8.52667"
                           zFract="0.38373852"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23772"
                           xFract="0.50209953"
                           y3="4.26117"
                           yFract="0.50487796"
                           z3="6.35797"
                           zFract="0.28613726"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.06731"
                           xFract="0.24494194"
                           y3="4.26183"
                           yFract="0.50495616"
                           z3="8.46376"
                           zFract="0.38090729"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22309"
                           xFract="0.50036611"
                           y3="-0.03492"
                           yFract="-0.00413744"
                           z3="6.38991"
                           zFract="0.28757471"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.05139"
                           xFract="-0.00608886"
                           y3="4.25548"
                           yFract="0.50420379"
                           z3="6.42348"
                           zFract="0.28908551"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31932"
                           xFract="0.7487346"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="8.67223"
                           zFract="0.39028938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.38194"
                           xFract="0.75615403"
                           y3="6.33844"
                           yFract="0.7510"
                           z3="6.40358"
                           zFract="0.28818992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0257"
                           xFract="-0.00304502"
                           y3="-0.04678"
                           yFract="-0.00554265"
                           z3="6.43312"
                           zFract="0.28951935"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10816"
                           xFract="0.24978199"
                           y3="0.03143"
                           yFract="0.00372393"
                           z3="4.26163"
                           zFract="0.19179253"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00443"
                           xFract="0.00052488"
                           y3="2.09733"
                           yFract="0.24849882"
                           z3="4.25326"
                           zFract="0.19141584"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35364"
                           xFract="0.75280095"
                           y3="-0.02081"
                           yFract="-0.00246564"
                           z3="8.6741"
                           zFract="0.39037354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2842"
                           xFract="0.50760664"
                           y3="6.33927"
                           yFract="0.75109834"
                           z3="4.24768"
                           zFract="0.19116472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00144"
                           xFract="-0.00017062"
                           y3="6.36417"
                           yFract="0.75404858"
                           z3="8.68411"
                           zFract="0.39082403"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21885"
                           xFract="0.49986374"
                           y3="2.08866"
                           yFract="0.24747156"
                           z3="8.5038"
                           zFract="0.38270927"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06151"
                           xFract="0.24425474"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="6.40034"
                           zFract="0.2880441"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.32999"
                           xFract="0.74999882"
                           y3="2.11213"
                           yFract="0.25025237"
                           z3="6.42473"
                           zFract="0.28914176"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35177"
                           xFract="0.75257938"
                           y3="4.21758"
                           yFract="0.49971327"
                           z3="4.22827"
                           zFract="0.19029118"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.26097"
                           xFract="0.50485427"
                           y3="6.34052"
                           yFract="0.75124645"
                           z3="8.48769"
                           zFract="0.38198425"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35202"
                           xFract="0.752609"
                           y3="0.00369"
                           yFract="0.0004372"
                           z3="4.24464"
                           zFract="0.1910279"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02407"
                           xFract="-0.0028519"
                           y3="1.98133"
                           yFract="0.23475474"
                           z3="6.46117"
                           zFract="0.29078173"/>
                     <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="2.0927"
                           xFract="0.24795024"
                           y3="-0.07525"
                           yFract="-0.00891588"
                           z3="6.44374"
                           zFract="0.2899973"/>
                     <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="0.10647"
                           xFract="0.01261493"
                           y3="-0.10623"
                           yFract="-0.01258649"
                           z3="4.04372"
                           zFract="0.1819856"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04501"
                           xFract="0.00533294"
                           y3="-0.02932"
                           yFract="-0.00347393"
                           z3="8.72623"
                           zFract="0.39271962"/>
                     <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="2.1023"
                           xFract="0.24908768"
                           y3="2.2642"
                           yFract="0.26827014"
                           z3="4.26306"
                           zFract="0.19185689"/>
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                           id="a50"
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                           xFract="0.24891706"
                           y3="2.13103"
                           yFract="0.25249171"
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                           zFract="0.38411251"/>
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                           xFract="0.5000"
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
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                     <bond atomRefs2="a38 a72" order="S"/>
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                     <bond atomRefs2="a38 a80" 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.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10775"
                           xFract="0.24973341"
                           y3="4.2322"
                           yFract="0.5014455"
                           z3="4.26935"
                           zFract="0.19213996"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.07327"
                           xFract="0.2456481"
                           y3="-0.01059"
                           yFract="-0.00125474"
                           z3="8.51766"
                           zFract="0.38333303"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.07474"
                           xFract="0.24582227"
                           y3="6.35326"
                           yFract="0.75275592"
                           z3="6.37129"
                           zFract="0.28673672"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05806"
                           xFract="0.00687915"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="4.17029"
                           zFract="0.18768182"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18815"
                           xFract="0.4962263"
                           y3="2.10822"
                           yFract="0.2497891"
                           z3="4.25095"
                           zFract="0.19131188"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.03747"
                           xFract="-0.00443957"
                           y3="2.06337"
                           yFract="0.24447512"
                           z3="8.53751"
                           zFract="0.38422637"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23937"
                           xFract="0.50229502"
                           y3="4.2568"
                           yFract="0.50436019"
                           z3="6.35897"
                           zFract="0.28618227"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.06586"
                           xFract="0.24477014"
                           y3="4.26002"
                           yFract="0.50474171"
                           z3="8.46669"
                           zFract="0.38103915"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22224"
                           xFract="0.5002654"
                           y3="-0.0311"
                           yFract="-0.00368483"
                           z3="6.39297"
                           zFract="0.28771242"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.05091"
                           xFract="-0.00603199"
                           y3="4.2542"
                           yFract="0.50405213"
                           z3="6.42951"
                           zFract="0.28935689"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31746"
                           xFract="0.74851422"
                           y3="4.20719"
                           yFract="0.49848223"
                           z3="8.68212"
                           zFract="0.39073447"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37942"
                           xFract="0.75585545"
                           y3="6.34014"
                           yFract="0.75120142"
                           z3="6.40973"
                           zFract="0.2884667"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02621"
                           xFract="-0.00310545"
                           y3="-0.04544"
                           yFract="-0.00538389"
                           z3="6.44533"
                           zFract="0.29006886"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10679"
                           xFract="0.24961967"
                           y3="0.03036"
                           yFract="0.00359716"
                           z3="4.27159"
                           zFract="0.19224077"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.00862"
                           xFract="0.00102133"
                           y3="2.10284"
                           yFract="0.24915166"
                           z3="4.25823"
                           zFract="0.19163951"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35243"
                           xFract="0.75265758"
                           y3="-0.02507"
                           yFract="-0.00297038"
                           z3="8.68703"
                           zFract="0.39095545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.27936"
                           xFract="0.50703318"
                           y3="6.34005"
                           yFract="0.75119076"
                           z3="4.25044"
                           zFract="0.19128893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00245"
                           xFract="-0.00029028"
                           y3="6.36137"
                           yFract="0.75371682"
                           z3="8.69828"
                           zFract="0.39146175"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.21284"
                           xFract="0.49915166"
                           y3="2.08919"
                           yFract="0.24753436"
                           z3="8.51216"
                           zFract="0.38308551"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06176"
                           xFract="0.24428436"
                           y3="2.10431"
                           yFract="0.24932583"
                           z3="6.4045"
                           zFract="0.28823132"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33082"
                           xFract="0.75009716"
                           y3="2.10906"
                           yFract="0.24988863"
                           z3="6.43024"
                           zFract="0.28938974"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35272"
                           xFract="0.75269194"
                           y3="4.21749"
                           yFract="0.49970261"
                           z3="4.22681"
                           zFract="0.19022547"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2618"
                           xFract="0.50495261"
                           y3="6.33985"
                           yFract="0.75116706"
                           z3="8.5000"
                           zFract="0.38253825"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.35544"
                           xFract="0.75301422"
                           y3="0.00596"
                           yFract="0.00070616"
                           z3="4.2506"
                           zFract="0.19129613"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.0247"
                           xFract="-0.00292654"
                           y3="1.97878"
                           yFract="0.23445261"
                           z3="6.47518"
                           zFract="0.29141224"/>
                     <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="2.09267"
                           xFract="0.24794668"
                           y3="-0.07451"
                           yFract="-0.0088282"
                           z3="6.46185"
                           zFract="0.29081233"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.10629"
                           xFract="0.0125936"
                           y3="-0.10516"
                           yFract="-0.01245972"
                           z3="4.04226"
                           zFract="0.18191989"/>
                     <atom elementType="O"
                           id="a47"
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                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10555"
                           xFract="0.24947275"
                           y3="4.23444"
                           yFract="0.5017109"
                           z3="4.27408"
                           zFract="0.19235284"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0696"
                           xFract="0.24521327"
                           y3="-0.01124"
                           yFract="-0.00133175"
                           z3="8.53486"
                           zFract="0.38410711"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.07633"
                           xFract="0.24601066"
                           y3="6.35341"
                           yFract="0.7527737"
                           z3="6.37741"
                           zFract="0.28701215"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05745"
                           xFract="0.00680687"
                           y3="6.33604"
                           yFract="0.75071564"
                           z3="4.17195"
                           zFract="0.18775653"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18656"
                           xFract="0.49603791"
                           y3="2.1083"
                           yFract="0.24979858"
                           z3="4.25582"
                           zFract="0.19153105"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0407"
                           xFract="-0.00482227"
                           y3="2.06267"
                           yFract="0.24439218"
                           z3="8.55018"
                           zFract="0.38479658"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24096"
                           xFract="0.50248341"
                           y3="4.25433"
                           yFract="0.50406754"
                           z3="6.36206"
                           zFract="0.28632133"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.06469"
                           xFract="0.24463152"
                           y3="4.25911"
                           yFract="0.50463389"
                           z3="8.47133"
                           zFract="0.38124797"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22078"
                           xFract="0.50009242"
                           y3="-0.02988"
                           yFract="-0.00354028"
                           z3="6.39896"
                           zFract="0.287982"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.05005"
                           xFract="-0.00593009"
                           y3="4.25273"
                           yFract="0.50387796"
                           z3="6.43777"
                           zFract="0.28972862"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.31607"
                           xFract="0.74834953"
                           y3="4.20718"
                           yFract="0.49848104"
                           z3="8.69603"
                           zFract="0.39136049"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37459"
                           xFract="0.75528318"
                           y3="6.34194"
                           yFract="0.75141469"
                           z3="6.41817"
                           zFract="0.28884653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.0282"
                           xFract="-0.00334123"
                           y3="-0.04481"
                           yFract="-0.00530924"
                           z3="6.45966"
                           zFract="0.29071377"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.1022"
                           xFract="0.24907583"
                           y3="0.02723"
                           yFract="0.0032263"
                           z3="4.28097"
                           zFract="0.19266292"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01279"
                           xFract="0.0015154"
                           y3="2.11015"
                           yFract="0.25001777"
                           z3="4.26322"
                           zFract="0.19186409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35204"
                           xFract="0.75261137"
                           y3="-0.02862"
                           yFract="-0.003391"
                           z3="8.7046"
                           zFract="0.39174617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.27096"
                           xFract="0.50603791"
                           y3="6.34207"
                           yFract="0.75143009"
                           z3="4.25309"
                           zFract="0.19140819"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00391"
                           xFract="-0.00046327"
                           y3="6.35864"
                           yFract="0.75339336"
                           z3="8.71756"
                           zFract="0.39232943"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20666"
                           xFract="0.49841943"
                           y3="2.08995"
                           yFract="0.24762441"
                           z3="8.52436"
                           zFract="0.38363456"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06085"
                           xFract="0.24417654"
                           y3="2.10069"
                           yFract="0.24889692"
                           z3="6.41177"
                           zFract="0.28855851"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33409"
                           xFract="0.7504846"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="6.43773"
                           zFract="0.28972682"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35338"
                           xFract="0.75277014"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="4.22385"
                           zFract="0.19009226"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2606"
                           xFract="0.50481043"
                           y3="6.33928"
                           yFract="0.75109953"
                           z3="8.51397"
                           zFract="0.38316697"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.36027"
                           xFract="0.75358649"
                           y3="0.00841"
                           yFract="0.00099645"
                           z3="4.25266"
                           zFract="0.19138884"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="-0.02359"
                           xFract="-0.00279502"
                           y3="1.97845"
                           yFract="0.23441351"
                           z3="6.49186"
                           zFract="0.29216292"/>
                     <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="2.08962"
                           xFract="0.24758531"
                           y3="-0.07197"
                           yFract="-0.00852725"
                           z3="6.48256"
                           zFract="0.29174437"/>
                     <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="0.10402"
                           xFract="0.01232464"
                           y3="-0.10904"
                           yFract="-0.01291943"
                           z3="4.04125"
                           zFract="0.18187444"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04222"
                           xFract="0.00500237"
                           y3="-0.0247"
                           yFract="-0.00292654"
                           z3="8.76995"
                           zFract="0.39468722"/>
                     <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="2.09594"
                           xFract="0.24833412"
                           y3="2.24266"
                           yFract="0.26571801"
                           z3="4.27155"
                           zFract="0.19223897"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09804"
                           xFract="0.24858294"
                           y3="2.12605"
                           yFract="0.25190166"
                           z3="8.56727"
                           zFract="0.38556571"/>
                     <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="4.1972"
                           xFract="0.49729858"
                           y3="2.12404"
                           yFract="0.25166351"
                           z3="6.36042"
                           zFract="0.28624752"/>
                     <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="0.74811493"
                           y3="-0.0598"
                           yFract="-0.00708531"
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                           zFract="0.28229793"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.48852607"
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                           yFract="0.00525948"
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                           zFract="0.19359991"/>
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                           xFract="0.49483175"
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                           yFract="-0.00696209"
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                           zFract="0.38305626"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74864573"
                           y3="2.1008"
                           yFract="0.24890995"
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                           zFract="0.18907561"/>
                     <atom elementType="O"
                           id="a60"
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                           xFract="0.74602844"
                           y3="2.02959"
                           yFract="0.24047275"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.02007583"
                           y3="6.43079"
                           yFract="0.76194194"
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                           zFract="0.27361206"/>
                     <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="2.08428"
                           xFract="0.24695261"
                           y3="4.30574"
                           yFract="0.51015877"
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                           zFract="0.28779748"/>
                     <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="0.07985"
                           xFract="0.0094609"
                           y3="4.33434"
                           yFract="0.51354739"
                           z3="4.26122"
                           zFract="0.19177408"/>
                     <atom elementType="O"
                           id="a67"
                           x3="-0.04988"
                           xFract="-0.00590995"
                           y3="4.23151"
                           yFract="0.50136374"
                           z3="8.59358"
                           zFract="0.38674977"/>
                     <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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                           xFract="0.23934716"
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                           yFract="0.73759597"
                           z3="4.1919"
                           zFract="0.18865437"/>
                     <atom elementType="O"
                           id="a70"
                           x3="2.01102"
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
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                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
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                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" 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.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10474"
                           xFract="0.24937678"
                           y3="4.23497"
                           yFract="0.5017737"
                           z3="4.27477"
                           zFract="0.19238389"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0689"
                           xFract="0.24513033"
                           y3="-0.01149"
                           yFract="-0.00136137"
                           z3="8.53866"
                           zFract="0.38427813"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.07806"
                           xFract="0.24621564"
                           y3="6.35304"
                           yFract="0.75272986"
                           z3="6.37902"
                           zFract="0.28708461"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05746"
                           xFract="0.00680806"
                           y3="6.33812"
                           yFract="0.75096209"
                           z3="4.17106"
                           zFract="0.18771647"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18634"
                           xFract="0.49601185"
                           y3="2.10829"
                           yFract="0.24979739"
                           z3="4.25662"
                           zFract="0.19156706"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.04133"
                           xFract="-0.00489692"
                           y3="2.06253"
                           yFract="0.24437559"
                           z3="8.55262"
                           zFract="0.38490639"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24123"
                           xFract="0.5025154"
                           y3="4.25414"
                           yFract="0.50404502"
                           z3="6.36287"
                           zFract="0.28635779"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.06453"
                           xFract="0.24461256"
                           y3="4.25906"
                           yFract="0.50462796"
                           z3="8.47236"
                           zFract="0.38129433"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="-0.02999"
                           yFract="-0.00355332"
                           z3="6.40038"
                           zFract="0.2880459"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.04985"
                           xFract="-0.0059064"
                           y3="4.25245"
                           yFract="0.50384479"
                           z3="6.4395"
                           zFract="0.28980648"/>
                     <atom elementType="Cu"
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                           x3="6.31588"
                           xFract="0.74832701"
                           y3="4.20722"
                           yFract="0.49848578"
                           z3="8.69897"
                           zFract="0.3914928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37346"
                           xFract="0.75514929"
                           y3="6.34227"
                           yFract="0.75145379"
                           z3="6.41994"
                           zFract="0.28892619"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.02873"
                           xFract="-0.00340403"
                           y3="-0.04479"
                           yFract="-0.00530687"
                           z3="6.46243"
                           zFract="0.29083843"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.10099"
                           xFract="0.24893246"
                           y3="0.02643"
                           yFract="0.00313152"
                           z3="4.28254"
                           zFract="0.19273357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01352"
                           xFract="0.0016019"
                           y3="2.11166"
                           yFract="0.25019668"
                           z3="4.2641"
                           zFract="0.19190369"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35208"
                           xFract="0.75261611"
                           y3="-0.02915"
                           yFract="-0.00345379"
                           z3="8.70825"
                           zFract="0.39191044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26905"
                           xFract="0.50581161"
                           y3="6.34259"
                           yFract="0.75149171"
                           z3="4.25354"
                           zFract="0.19142844"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.00423"
                           xFract="-0.00050118"
                           y3="6.35817"
                           yFract="0.75333768"
                           z3="8.72158"
                           zFract="0.39251035"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20555"
                           xFract="0.49828791"
                           y3="2.09012"
                           yFract="0.24764455"
                           z3="8.52698"
                           zFract="0.38375248"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.06054"
                           xFract="0.24413981"
                           y3="2.09984"
                           yFract="0.24879621"
                           z3="6.41343"
                           zFract="0.28863321"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33497"
                           xFract="0.75058886"
                           y3="2.10568"
                           yFract="0.24948815"
                           z3="6.43929"
                           zFract="0.28979703"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35346"
                           xFract="0.75277962"
                           y3="4.21793"
                           yFract="0.49975474"
                           z3="4.22314"
                           zFract="0.19006031"/>
                     <atom elementType="Zn"
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                           x3="4.26013"
                           xFract="0.50475474"
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                     <bond atomRefs2="a14 a68" order="S"/>
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                     <bond atomRefs2="a15 a69" order="S"/>
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                     <bond atomRefs2="a15 a61" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a16 a65" order="S"/>
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                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a70" order="S"/>
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                     <bond atomRefs2="a18 a67" order="S"/>
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                     <bond atomRefs2="a19 a59" order="S"/>
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                     <bond atomRefs2="a19 a73" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a54" order="S"/>
                     <bond atomRefs2="a20 a57" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a44" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a61" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a63" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a26 a46" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a41" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a30 a70" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a56" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a77" order="S"/>
                     <bond atomRefs2="a33 a50" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a50" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a64" order="S"/>
                     <bond atomRefs2="a34 a52" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
                     <bond atomRefs2="a36 a54" order="S"/>
                     <bond atomRefs2="a36 a59" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a79" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a59" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a77" order="S"/>
                     <bond atomRefs2="a38 a80" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a78" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a58" 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.24">
                  <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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.0970"
                           xFract="0.24845972"
                           y3="4.23407"
                           yFract="0.50166706"
                           z3="4.27465"
                           zFract="0.19237849"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.06777"
                           xFract="0.24499645"
                           y3="-0.01298"
                           yFract="-0.00153791"
                           z3="8.55155"
                           zFract="0.38485824"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.06914"
                           xFract="0.24515877"
                           y3="6.35087"
                           yFract="0.75247275"
                           z3="6.38865"
                           zFract="0.287518"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.05707"
                           xFract="0.00676185"
                           y3="6.33981"
                           yFract="0.75116232"
                           z3="4.17592"
                           zFract="0.18793519"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="4.18643"
                           xFract="0.49602251"
                           y3="2.10763"
                           yFract="0.24971919"
                           z3="4.2577"
                           zFract="0.19161566"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.04308"
                           xFract="-0.00510427"
                           y3="2.06225"
                           yFract="0.24434242"
                           z3="8.56176"
                           zFract="0.38531773"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2418"
                           xFract="0.50258294"
                           y3="4.25685"
                           yFract="0.50436611"
                           z3="6.36929"
                           zFract="0.28664671"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.0649"
                           xFract="0.2446564"
                           y3="4.26008"
                           yFract="0.50474882"
                           z3="8.47836"
                           zFract="0.38156436"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21888"
                           xFract="0.4998673"
                           y3="-0.03266"
                           yFract="-0.00386967"
                           z3="6.40998"
                           zFract="0.28847795"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="-0.05067"
                           xFract="-0.00600355"
                           y3="4.25567"
                           yFract="0.5042263"
                           z3="6.44369"
                           zFract="0.28999505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3156"
                           xFract="0.74829384"
                           y3="4.20739"
                           yFract="0.49850592"
                           z3="8.70812"
                           zFract="0.39190459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.37151"
                           xFract="0.75491825"
                           y3="6.34083"
                           yFract="0.75128318"
                           z3="6.42438"
                           zFract="0.28912601"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="-0.03146"
                           xFract="-0.00372749"
                           y3="-0.04838"
                           yFract="-0.00573223"
                           z3="6.46992"
                           zFract="0.29117552"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="2.09653"
                           xFract="0.24840403"
                           y3="0.02303"
                           yFract="0.00272867"
                           z3="4.28147"
                           zFract="0.19268542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.01172"
                           xFract="0.00138863"
                           y3="2.11565"
                           yFract="0.25066943"
                           z3="4.2652"
                           zFract="0.1919532"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.35183"
                           xFract="0.75258649"
                           y3="-0.02561"
                           yFract="-0.00303436"
                           z3="8.71955"
                           zFract="0.39241899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.26415"
                           xFract="0.50523104"
                           y3="6.34519"
                           yFract="0.75179976"
                           z3="4.25293"
                           zFract="0.19140099"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="-0.0068"
                           xFract="-0.00080569"
                           y3="6.35982"
                           yFract="0.75353318"
                           z3="8.73125"
                           zFract="0.39294554"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.20571"
                           xFract="0.49830687"
                           y3="2.08934"
                           yFract="0.24755213"
                           z3="8.53589"
                           zFract="0.38415347"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.0599"
                           xFract="0.24406398"
                           y3="2.09595"
                           yFract="0.24833531"
                           z3="6.42244"
                           zFract="0.2890387"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.33636"
                           xFract="0.75075355"
                           y3="2.10707"
                           yFract="0.24965284"
                           z3="6.44602"
                           zFract="0.29009991"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.35353"
                           xFract="0.75278791"
                           y3="4.22199"
                           yFract="0.50023578"
                           z3="4.22672"
                           zFract="0.19022142"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.25597"
                           xFract="0.50426185"
                           y3="6.33995"
                           yFract="0.75117891"
                           z3="8.52155"
                           zFract="0.3835081"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.36259"
                           xFract="0.75386137"
                           y3="0.00828"
                           yFract="0.00098104"
                           z3="4.25237"
                           zFract="0.19137579"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02027"
                           xFract="-0.00240166"
                           y3="1.98204"
                           yFract="0.23483886"
                           z3="6.50395"
                           zFract="0.29270702"/>
                     <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="2.0829"
                           xFract="0.2467891"
                           y3="-0.06943"
                           yFract="-0.0082263"
                           z3="6.49653"
                           zFract="0.29237309"/>
                     <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="0.09849"
                           xFract="0.01166943"
                           y3="-0.11382"
                           yFract="-0.01348578"
                           z3="4.0419"
                           zFract="0.18190369"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03355"
                           xFract="0.00397512"
                           y3="-0.02583"
                           yFract="-0.00306043"
                           z3="8.78268"
                           zFract="0.39526013"/>
                     <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="2.09123"
                           xFract="0.24777607"
                           y3="2.23066"
                           yFract="0.26429621"
                           z3="4.27392"
                           zFract="0.19234563"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.10153"
                           xFract="0.24899645"
                           y3="2.12538"
                           yFract="0.25182227"
                           z3="8.58305"
                           zFract="0.38627588"/>
                     <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="4.1956"
                           xFract="0.497109"
                           y3="2.11926"
                           yFract="0.25109716"
                           z3="6.36436"
                           zFract="0.28642484"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.31406"
                           xFract="0.74811137"
                           y3="-0.05205"
                           yFract="-0.00616706"
                           z3="6.28263"
                           zFract="0.28274662"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.12503"
                           xFract="0.48874763"
                           y3="0.04069"
                           yFract="0.00482109"
                           z3="4.30654"
                           zFract="0.19381368"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.17825"
                           xFract="0.49505332"
                           y3="-0.06094"
                           yFract="-0.00722038"
                           z3="8.52352"
                           zFract="0.38359676"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.31964"
                           xFract="0.74877251"
                           y3="2.10162"
                           yFract="0.24900711"
                           z3="4.20238"
                           zFract="0.18912601"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.28936"
                           xFract="0.74518483"
                           y3="2.03126"
                           yFract="0.24067062"
                           z3="8.62003"
                           zFract="0.38794014"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                     <bond atomRefs2="a36 a52" order="S"/>
                     <bond atomRefs2="a36 a60" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.25">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           y3="2.1100"
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                           xFract="0.0000"
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                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
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                           z3="4.25977"
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                           z3="8.56616"
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                           z3="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50241351"
                           y3="4.25805"
                           yFract="0.50450829"
                           z3="6.37172"
                           zFract="0.28675608"/>
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                           xFract="0.24467891"
                           y3="4.25922"
                           yFract="0.50464692"
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                           xFract="0.7500"
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                           yFract="-0.00307701"
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                           yFract="0.75183294"
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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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">0.009 -0.002 0.007 0.008 0.003 0.012 0.001 -0.001 0.001 -0.001 0.001 0.001 -0.000 0.002 0.002 0.002 0.000 0.004 0.001 0.001 -0.004 -0.003 -0.003 -0.002 -0.001 0.002 -0.002 0.009 0.001 -0.006 -0.001 0.003 -0.001 0.004 0.009 0.001 0.002 -0.001 0.001 0.013 0.009 0.002 0.010 0.012 0.010 0.000 0.006 0.017 0.008 0.003 0.010 0.001 0.010 0.006 0.009 -0.001 0.002 0.013 0.002 0.000 0.001 0.003 0.018 0.012 0.010 0.004 0.005 0.005 0.007 0.011 -0.001 0.001 0.003 0.005 0.009 0.003 0.001 0.005 0.002 0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.011 -0.003 0.015 0.009 0.001 0.014 0.008 -0.001 -0.003 0.001 0.002 0.002 0.001 0.002 0.004 0.002 0.002 0.004 0.002 0.002 -0.001 -0.002 0.000 -0.001 -0.001 0.005 0.001 0.004 0.001 -0.003 0.000 0.005 0.000 0.006 0.012 0.002 0.004 0.003 0.001 0.012 0.170 0.077 0.145 0.205 0.111 -0.009 0.074 0.230 0.060 0.040 0.155 0.011 0.147 0.099 0.112 -0.035 0.002 0.150 0.038 -0.004 -0.010 0.086 0.223 0.153 0.131 0.124 0.118 0.056 0.058 0.192 -0.007 -0.024 0.047 0.089 0.105 0.024 0.026 0.053 0.035 0.117</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.472 1.540 1.436 1.459 1.176 1.504 1.229 0.986 0.971 -0.030 0.001 0.001 0.000 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.463 0.166 0.331 0.421 0.163 -0.219 0.201 -0.259 -0.213 0.493 0.005 0.011 0.002 0.006 0.010 0.006 0.005 0.008 0.004 0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="80">1.492 1.536 1.458 1.477 1.180 1.530 1.238 0.984 0.969 -0.031 0.003 0.004 0.001 0.004 0.007 0.005 0.003 0.009 0.003 0.004 0.457 0.161 0.328 0.418 0.162 -0.213 0.200 -0.246 -0.211 0.484 0.004 0.020 0.002 0.016 0.032 0.009 0.011 0.010 0.006 0.035 0.179 0.079 0.155 0.217 0.121 -0.009 0.080 0.247 0.068 0.044 0.165 0.012 0.157 0.104 0.120 -0.037 0.003 0.164 0.040 -0.004 -0.009 0.090 0.241 0.165 0.141 0.128 0.123 0.060 0.065 0.203 -0.008 -0.023 0.050 0.095 0.114 0.027 0.027 0.058 0.037 0.119</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.306</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.498</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">13.366</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">17.170</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.61522397</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.61334850</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.61428624</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5091</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3042039E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.09969"
                        xFract="0.24877844"
                        y3="4.23156"
                        yFract="0.50136967"
                        z3="4.27588"
                        zFract="0.19243384"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.06727"
                        xFract="0.2449372"
                        y3="-0.01339"
                        yFract="-0.00158649"
                        z3="8.55574"
                        zFract="0.3850468"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.07207"
                        xFract="0.24550592"
                        y3="6.35264"
                        yFract="0.75268246"
                        z3="6.39418"
                        zFract="0.28776688"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.05419"
                        xFract="0.00642062"
                        y3="6.33685"
                        yFract="0.75081161"
                        z3="4.17926"
                        zFract="0.18808551"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="4.18618"
                        xFract="0.49599289"
                        y3="2.1065"
                        yFract="0.24958531"
                        z3="4.25977"
                        zFract="0.19170882"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="-0.04304"
                        xFract="-0.00509953"
                        y3="2.0627"
                        yFract="0.24439573"
                        z3="8.56616"
                        zFract="0.38551575"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.24037"
                        xFract="0.50241351"
                        y3="4.25805"
                        yFract="0.50450829"
                        z3="6.37172"
                        zFract="0.28675608"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.06509"
                        xFract="0.24467891"
                        y3="4.25922"
                        yFract="0.50464692"
                        z3="8.48212"
                        zFract="0.38173357"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.21808"
                        xFract="0.49977251"
                        y3="-0.03251"
                        yFract="-0.0038519"
                        z3="6.41457"
                        zFract="0.28868452"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-0.05267"
                        xFract="-0.00624052"
                        y3="4.25763"
                        yFract="0.50445853"
                        z3="6.44617"
                        zFract="0.29010666"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.31525"
                        xFract="0.74825237"
                        y3="4.20849"
                        yFract="0.49863626"
                        z3="8.71231"
                        zFract="0.39209316"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.37067"
                        xFract="0.75481872"
                        y3="6.34158"
                        yFract="0.75137204"
                        z3="6.42779"
                        zFract="0.28927948"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-0.03325"
                        xFract="-0.00393957"
                        y3="-0.04583"
                        yFract="-0.00543009"
                        z3="6.4732"
                        zFract="0.29132313"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.09738"
                        xFract="0.24850474"
                        y3="0.02245"
                        yFract="0.00265995"
                        z3="4.28057"
                        zFract="0.19264491"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.00787"
                        xFract="0.00093246"
                        y3="2.11602"
                        yFract="0.25071327"
                        z3="4.26624"
                        zFract="0.1920"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.34953"
                        xFract="0.75231398"
                        y3="-0.02597"
                        yFract="-0.00307701"
                        z3="8.72383"
                        zFract="0.39261161"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.26251"
                        xFract="0.50503673"
                        y3="6.34547"
                        yFract="0.75183294"
                        z3="4.2537"
                        zFract="0.19143564"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-0.00954"
                        xFract="-0.00113033"
                        y3="6.36083"
                        yFract="0.75365284"
                        z3="8.73453"
                        zFract="0.39309316"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="4.20625"
                        xFract="0.49837085"
                        y3="2.08847"
                        yFract="0.24744905"
                        z3="8.53958"
                        zFract="0.38431953"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="2.06097"
                        xFract="0.24419076"
                        y3="2.09371"
                        yFract="0.24806991"
                        z3="6.42742"
                        zFract="0.28926283"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.33533"
                        xFract="0.75063152"
                        y3="2.10858"
                        yFract="0.24983175"
                        z3="6.44923"
                        zFract="0.29024437"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="6.35194"
                        xFract="0.75259953"
                        y3="4.22363"
                        yFract="0.50043009"
                        z3="4.22975"
                        zFract="0.19035779"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.25401"
                        xFract="0.50402962"
                        y3="6.34048"
                        yFract="0.75124171"
                        z3="8.5230"
                        zFract="0.38357336"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="6.36049"
                        xFract="0.75361256"
                        y3="0.0085"
                        yFract="0.00100711"
                        z3="4.25764"
                        zFract="0.19161296"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <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="-0.02017"
                        xFract="-0.00238981"
                        y3="1.98315"
                        yFract="0.23497038"
                        z3="6.50819"
                        zFract="0.29289784"/>
                  <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="2.07896"
                        xFract="0.24632227"
                        y3="-0.07017"
                        yFract="-0.00831398"
                        z3="6.50196"
                        zFract="0.29261746"/>
                  <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="0.09526"
                        xFract="0.01128673"
                        y3="-0.11298"
                        yFract="-0.01338626"
                        z3="4.04243"
                        zFract="0.18192754"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.02831"
                        xFract="0.00335427"
                        y3="-0.02681"
                        yFract="-0.00317654"
                        z3="8.78613"
                        zFract="0.39541539"/>
                  <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="2.08902"
                        xFract="0.24751422"
                        y3="2.22763"
                        yFract="0.2639372"
                        z3="4.27388"
                        zFract="0.19234383"/>
                  <atom elementType="O"
                        id="a50"
                        x3="2.10289"
                        xFract="0.24915758"
                        y3="2.12696"
                        yFract="0.25200948"
                        z3="8.58895"
                        zFract="0.3865414"/>
                  <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="4.19434"
                        xFract="0.49695972"
                        y3="2.11772"
                        yFract="0.25091469"
                        z3="6.36687"
                        zFract="0.2865378"/>
                  <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="6.31694"
                        xFract="0.74845261"
                        y3="-0.05095"
                        yFract="-0.00603673"
                        z3="6.2856"
                        zFract="0.28288029"/>
                  <atom elementType="O"
                        id="a55"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.12561"
                        xFract="0.48881635"
                        y3="0.03887"
                        yFract="0.00460545"
                        z3="4.30765"
                        zFract="0.19386364"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.17934"
                        xFract="0.49518246"
                        y3="-0.06118"
                        yFract="-0.00724882"
                        z3="8.53027"
                        zFract="0.38390054"/>
                  <atom elementType="O"
                        id="a58"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a59"
                        x3="6.31894"
                        xFract="0.74868957"
                        y3="2.10117"
                        yFract="0.24895379"
                        z3="4.20326"
                        zFract="0.18916562"/>
                  <atom elementType="O"
                        id="a60"
                        x3="6.2897"
                        xFract="0.74522512"
                        y3="2.03383"
                        yFract="0.24097512"
                        z3="8.62482"
                        zFract="0.38815572"/>
                  <atom elementType="O"
                        id="a61"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.16218"
                        xFract="0.01921564"
                        y3="6.43392"
                        yFract="0.7623128"
                        z3="6.08554"
                        zFract="0.27387669"/>
                  <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="2.0771"
                        xFract="0.2461019"
                        y3="4.30488"
                        yFract="0.51005687"
                        z3="6.39617"
                        zFract="0.28785644"/>
                  <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="0.08222"
                        xFract="0.00974171"
                        y3="4.33996"
                        yFract="0.51421327"
                        z3="4.26592"
                        zFract="0.1919856"/>
                  <atom elementType="O"
                        id="a67"
                        x3="-0.05211"
                        xFract="-0.00617417"
                        y3="4.23467"
                        yFract="0.50173815"
                        z3="8.60538"
                        zFract="0.38728083"/>
                  <atom elementType="O"
                        id="a68"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a69"
                        x3="2.01627"
                        xFract="0.23889455"
                        y3="6.23785"
                        yFract="0.73908175"
                        z3="4.20273"
                        zFract="0.18914176"/>
                  <atom elementType="O"
                        id="a70"
                        x3="2.01057"
                        xFract="0.23821919"
                        y3="6.35532"
                        yFract="0.7530"
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         </module>
      </module>
   </module>
</module>
