<?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">2024-02-22T21:47:44.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.09495"/>
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                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
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                        zFract="0.0000"/>
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                        zFract="0.18991"/>
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                        y3="6.3300"
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                        zFract="0.18991"/>
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                        zFract="0.0000"/>
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                        y3="6.3300"
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                        y3="2.1100"
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                        id="a26"
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                        y3="6.3300"
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                        id="a28"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        y3="2.1100"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a36 a49" order="S"/>
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                  <bond atomRefs2="a38 a44" order="S"/>
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                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a39 a67" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
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                  <bond atomRefs2="a39 a42" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
                  <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a6"
                           x3="6.3300"
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                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a54" order="S"/>
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                     <bond atomRefs2="a25 a74" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
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                     <bond atomRefs2="a27 a78" order="S"/>
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                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
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                     <bond atomRefs2="a29 a49" order="S"/>
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                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a56" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33292"
                           xFract="0.75034597"
                           y3="6.32867"
                           yFract="0.74984242"
                           z3="6.34042"
                           zFract="0.28534743"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2161"
                           xFract="0.49953791"
                           y3="2.11252"
                           yFract="0.25029858"
                           z3="8.43177"
                           zFract="0.3794676"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11392"
                           xFract="0.25046445"
                           y3="4.22422"
                           yFract="0.5005"
                           z3="8.42322"
                           zFract="0.37908281"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32991"
                           xFract="0.74998934"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="4.21669"
                           zFract="0.18977003"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21856"
                           xFract="0.49982938"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="4.22804"
                           zFract="0.19028083"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0051"
                           xFract="0.00060427"
                           y3="-0.00503"
                           yFract="-0.00059597"
                           z3="6.33902"
                           zFract="0.28528443"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11034"
                           xFract="0.25004028"
                           y3="4.20896"
                           yFract="0.49869194"
                           z3="4.20958"
                           zFract="0.18945005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.00743"
                           xFract="0.00088033"
                           y3="2.11171"
                           yFract="0.25020261"
                           z3="8.42573"
                           zFract="0.37919577"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32544"
                           xFract="0.74945972"
                           y3="0.00308"
                           yFract="0.00036493"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22385"
                           xFract="0.50045616"
                           y3="4.21667"
                           yFract="0.49960545"
                           z3="6.33734"
                           zFract="0.28520882"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10689"
                           xFract="0.24963152"
                           y3="6.33374"
                           yFract="0.75044313"
                           z3="6.34506"
                           zFract="0.28555626"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32576"
                           xFract="0.74949763"
                           y3="4.22982"
                           yFract="0.50116351"
                           z3="8.4292"
                           zFract="0.37935194"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21496"
                           xFract="0.49940284"
                           y3="0.00328"
                           yFract="0.00038863"
                           z3="6.33542"
                           zFract="0.28512241"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00415"
                           xFract="-0.00049171"
                           y3="6.32648"
                           yFract="0.74958294"
                           z3="4.22081"
                           zFract="0.18995545"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1125"
                           xFract="0.25029621"
                           y3="2.10707"
                           yFract="0.24965284"
                           z3="6.33874"
                           zFract="0.28527183"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3275"
                           xFract="0.74970379"
                           y3="2.11144"
                           yFract="0.25017062"
                           z3="6.33487"
                           zFract="0.28509766"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21571"
                           xFract="0.49949171"
                           y3="6.32752"
                           yFract="0.74970616"
                           z3="8.47055"
                           zFract="0.38121287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00376"
                           xFract="0.0004455"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="8.47952"
                           zFract="0.38161656"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21794"
                           xFract="0.49975592"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="4.22189"
                           zFract="0.19000405"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10965"
                           xFract="0.24995853"
                           y3="0.0024"
                           yFract="0.00028436"
                           z3="4.22461"
                           zFract="0.19012646"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00359"
                           xFract="0.00042536"
                           y3="2.11133"
                           yFract="0.25015758"
                           z3="4.2213"
                           zFract="0.1899775"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32717"
                           xFract="0.74966469"
                           y3="-0.00554"
                           yFract="-0.0006564"
                           z3="8.44856"
                           zFract="0.38022322"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11291"
                           xFract="0.25034479"
                           y3="-0.00862"
                           yFract="-0.00102133"
                           z3="8.44855"
                           zFract="0.38022277"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.00031"
                           xFract="0.00003673"
                           y3="4.22819"
                           yFract="0.50097038"
                           z3="6.34298"
                           zFract="0.28546265"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00158"
                           xFract="-0.0001872"
                           y3="2.0899"
                           yFract="0.24761848"
                           z3="6.34438"
                           zFract="0.28552565"/>
                     <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="2.11014"
                           xFract="0.25001659"
                           y3="-0.02328"
                           yFract="-0.00275829"
                           z3="6.32174"
                           zFract="0.28450675"/>
                     <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="-0.02572"
                           xFract="-0.00304739"
                           y3="-0.01978"
                           yFract="-0.0023436"
                           z3="4.21337"
                           zFract="0.18962061"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00106"
                           xFract="0.00012559"
                           y3="0.01049"
                           yFract="0.00124289"
                           z3="8.44854"
                           zFract="0.38022232"/>
                     <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="2.10894"
                           xFract="0.24987441"
                           y3="2.12344"
                           yFract="0.25159242"
                           z3="4.21689"
                           zFract="0.18977903"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12437"
                           xFract="0.25170261"
                           y3="2.1229"
                           yFract="0.25152844"
                           z3="8.45451"
                           zFract="0.380491"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2227"
                           xFract="0.50031991"
                           y3="2.11054"
                           yFract="0.25006398"
                           z3="6.34088"
                           zFract="0.28536814"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.32992"
                           xFract="0.74999052"
                           y3="-0.02562"
                           yFract="-0.00303555"
                           z3="6.29877"
                           zFract="0.283473"/>
                     <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="4.24183"
                           xFract="0.50258649"
                           y3="-0.02203"
                           yFract="-0.00261019"
                           z3="4.23262"
                           zFract="0.19048695"/>
                     <atom elementType="O"
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                           x3="4.21896"
                           xFract="0.49987678"
                           y3="0.01029"
                           yFract="0.00121919"
                           z3="8.44148"
                           zFract="0.37990459"/>
                     <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="6.33049"
                           xFract="0.75005806"
                           y3="2.10854"
                           yFract="0.24982701"
                           z3="4.22197"
                           zFract="0.19000765"/>
                     <atom elementType="O"
                           id="a60"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33753"
                           xFract="0.75089218"
                           y3="6.32658"
                           yFract="0.74959479"
                           z3="6.35751"
                           zFract="0.28611656"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="2.11651"
                           yFract="0.25077133"
                           z3="8.41941"
                           zFract="0.37891134"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1201"
                           xFract="0.25119668"
                           y3="4.23089"
                           yFract="0.50129028"
                           z3="8.39734"
                           zFract="0.37791809"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32976"
                           xFract="0.74997156"
                           y3="4.21092"
                           yFract="0.49892417"
                           z3="4.21179"
                           zFract="0.1895495"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21629"
                           xFract="0.49956043"
                           y3="6.33194"
                           yFract="0.75022986"
                           z3="4.24105"
                           zFract="0.19086634"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.01316"
                           xFract="0.00155924"
                           y3="-0.01298"
                           yFract="-0.00153791"
                           z3="6.35392"
                           zFract="0.285955"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11087"
                           xFract="0.25010308"
                           y3="4.19153"
                           yFract="0.49662678"
                           z3="4.19345"
                           zFract="0.18872412"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01917"
                           xFract="0.00227133"
                           y3="2.11441"
                           yFract="0.25052251"
                           z3="8.40384"
                           zFract="0.37821062"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31824"
                           xFract="0.74860664"
                           y3="0.00795"
                           yFract="0.00094194"
                           z3="4.21981"
                           zFract="0.18991044"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22994"
                           xFract="0.50117773"
                           y3="4.2114"
                           yFract="0.49898104"
                           z3="6.34958"
                           zFract="0.28575968"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10198"
                           xFract="0.24904976"
                           y3="6.33964"
                           yFract="0.75114218"
                           z3="6.3695"
                           zFract="0.28665617"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31905"
                           xFract="0.74870261"
                           y3="4.24532"
                           yFract="0.5030"
                           z3="8.41278"
                           zFract="0.37861296"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20701"
                           xFract="0.4984609"
                           y3="0.00845"
                           yFract="0.00100118"
                           z3="6.34462"
                           zFract="0.28553645"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01071"
                           xFract="-0.00126896"
                           y3="6.32093"
                           yFract="0.74892536"
                           z3="4.22241"
                           zFract="0.19002745"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11646"
                           xFract="0.2507654"
                           y3="2.10243"
                           yFract="0.24910308"
                           z3="6.35319"
                           zFract="0.28592214"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32355"
                           xFract="0.74923578"
                           y3="2.1137"
                           yFract="0.25043839"
                           z3="6.3432"
                           zFract="0.28547255"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.20893"
                           xFract="0.49868839"
                           y3="6.32362"
                           yFract="0.74924408"
                           z3="8.51941"
                           zFract="0.38341179"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0097"
                           xFract="0.00114929"
                           y3="6.32673"
                           yFract="0.74961256"
                           z3="8.54257"
                           zFract="0.3844541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2147"
                           xFract="0.49937204"
                           y3="2.11053"
                           yFract="0.2500628"
                           z3="4.22519"
                           zFract="0.19015257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10909"
                           xFract="0.24989218"
                           y3="0.0062"
                           yFract="0.0007346"
                           z3="4.2322"
                           zFract="0.19046805"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00926"
                           xFract="0.00109716"
                           y3="2.11342"
                           yFract="0.25040521"
                           z3="4.22366"
                           zFract="0.19008371"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32269"
                           xFract="0.74913389"
                           y3="-0.01429"
                           yFract="-0.00169313"
                           z3="8.4627"
                           zFract="0.38085959"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11751"
                           xFract="0.25088981"
                           y3="-0.02223"
                           yFract="-0.00263389"
                           z3="8.46269"
                           zFract="0.38085914"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0008"
                           xFract="0.00009479"
                           y3="4.24111"
                           yFract="0.50250118"
                           z3="6.36412"
                           zFract="0.28641404"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00407"
                           xFract="-0.00048223"
                           y3="2.05817"
                           yFract="0.243859"
                           z3="6.36775"
                           zFract="0.28657741"/>
                     <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="2.11036"
                           xFract="0.25004265"
                           y3="-0.06004"
                           yFract="-0.00711374"
                           z3="6.30935"
                           zFract="0.28394914"/>
                     <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="-0.06633"
                           xFract="-0.007859"
                           y3="-0.05103"
                           yFract="-0.00604621"
                           z3="4.20321"
                           zFract="0.18916337"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00272"
                           xFract="0.00032227"
                           y3="0.02705"
                           yFract="0.00320498"
                           z3="8.46265"
                           zFract="0.38085734"/>
                     <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="2.10726"
                           xFract="0.24967536"
                           y3="2.14467"
                           yFract="0.25410782"
                           z3="4.21229"
                           zFract="0.18957201"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14707"
                           xFract="0.25439218"
                           y3="2.14327"
                           yFract="0.25394194"
                           z3="8.47805"
                           zFract="0.38155041"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
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                           xFract="0.50082464"
                           y3="2.11139"
                           yFract="0.25016469"
                           z3="6.35871"
                           zFract="0.28617057"/>
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                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32978"
                           xFract="0.74997393"
                           y3="-0.06608"
                           yFract="-0.00782938"
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                           zFract="0.28128263"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50667062"
                           y3="-0.05681"
                           yFract="-0.00673104"
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                           zFract="0.19139829"/>
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                           xFract="0.49968246"
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                           yFract="0.00314455"
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.75015047"
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                           yFract="0.5000"
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                           yFract="0.50590166"
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                           zFract="0.18867147"/>
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                           xFract="0.2500"
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                           xFract="0.5000"
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                           z3="4.26834"
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                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
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                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" 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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3356"
                           xFract="0.75066351"
                           y3="6.32746"
                           yFract="0.74969905"
                           z3="6.35035"
                           zFract="0.28579433"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21253"
                           xFract="0.49911493"
                           y3="2.11484"
                           yFract="0.25057346"
                           z3="8.42459"
                           zFract="0.37914446"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11751"
                           xFract="0.25088981"
                           y3="4.22809"
                           yFract="0.50095853"
                           z3="8.40819"
                           zFract="0.37840639"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32982"
                           xFract="0.74997867"
                           y3="4.21325"
                           yFract="0.49920024"
                           z3="4.21384"
                           zFract="0.18964176"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21724"
                           xFract="0.49967299"
                           y3="6.33144"
                           yFract="0.75017062"
                           z3="4.2356"
                           zFract="0.19062106"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00978"
                           xFract="0.00115877"
                           y3="-0.00965"
                           yFract="-0.00114336"
                           z3="6.34768"
                           zFract="0.28567417"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11065"
                           xFract="0.25007701"
                           y3="4.19883"
                           yFract="0.49749171"
                           z3="4.20021"
                           zFract="0.18902835"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.01425"
                           xFract="0.00168839"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="8.41301"
                           zFract="0.37862331"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32126"
                           xFract="0.74896445"
                           y3="0.00591"
                           yFract="0.00070024"
                           z3="4.2198"
                           zFract="0.18990999"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22739"
                           xFract="0.50087559"
                           y3="4.21361"
                           yFract="0.49924289"
                           z3="6.34445"
                           zFract="0.2855288"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10404"
                           xFract="0.24929384"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="6.35926"
                           zFract="0.28619532"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32186"
                           xFract="0.74903555"
                           y3="4.23882"
                           yFract="0.50222986"
                           z3="8.41966"
                           zFract="0.37892259"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21034"
                           xFract="0.49885545"
                           y3="0.00628"
                           yFract="0.00074408"
                           z3="6.34076"
                           zFract="0.28536274"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00796"
                           xFract="-0.00094313"
                           y3="6.32326"
                           yFract="0.74920142"
                           z3="4.22174"
                           zFract="0.1899973"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1148"
                           xFract="0.25056872"
                           y3="2.10438"
                           yFract="0.24933412"
                           z3="6.34713"
                           zFract="0.28564941"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3252"
                           xFract="0.74943128"
                           y3="2.11275"
                           yFract="0.25032583"
                           z3="6.33971"
                           zFract="0.28531548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21177"
                           xFract="0.49902488"
                           y3="6.32525"
                           yFract="0.7494372"
                           z3="8.49893"
                           zFract="0.3824901"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.00721"
                           xFract="0.00085427"
                           y3="6.32757"
                           yFract="0.74971209"
                           z3="8.51615"
                           zFract="0.38326508"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21606"
                           xFract="0.49953318"
                           y3="2.11039"
                           yFract="0.25004621"
                           z3="4.22381"
                           zFract="0.19009046"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10932"
                           xFract="0.24991943"
                           y3="0.00461"
                           yFract="0.00054621"
                           z3="4.22902"
                           zFract="0.19032493"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00688"
                           xFract="0.00081517"
                           y3="2.11254"
                           yFract="0.25030095"
                           z3="4.22267"
                           zFract="0.19003915"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32457"
                           xFract="0.74935664"
                           y3="-0.01062"
                           yFract="-0.00125829"
                           z3="8.45677"
                           zFract="0.38059271"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11558"
                           xFract="0.25066114"
                           y3="-0.01653"
                           yFract="-0.00195853"
                           z3="8.45677"
                           zFract="0.38059271"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0006"
                           xFract="0.00007109"
                           y3="4.23569"
                           yFract="0.501859"
                           z3="6.35526"
                           zFract="0.2860153"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
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                     <bond atomRefs2="a30 a46" order="S"/>
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                     <bond atomRefs2="a31 a71" order="S"/>
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                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
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                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32751"
                           xFract="0.74970498"
                           y3="6.34368"
                           yFract="0.75162085"
                           z3="6.31332"
                           zFract="0.28412781"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21467"
                           xFract="0.49936848"
                           y3="2.12647"
                           yFract="0.25195142"
                           z3="8.43459"
                           zFract="0.37959451"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12524"
                           xFract="0.25180569"
                           y3="4.22208"
                           yFract="0.50024645"
                           z3="8.39275"
                           zFract="0.37771152"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3239"
                           xFract="0.74927725"
                           y3="4.22345"
                           yFract="0.50040877"
                           z3="4.21486"
                           zFract="0.18968767"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2125"
                           xFract="0.49911137"
                           y3="6.32819"
                           yFract="0.74978555"
                           z3="4.22748"
                           zFract="0.19025563"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00461"
                           xFract="0.00054621"
                           y3="-0.03155"
                           yFract="-0.00373815"
                           z3="6.33612"
                           zFract="0.28515392"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11412"
                           xFract="0.25048815"
                           y3="4.20897"
                           yFract="0.49869313"
                           z3="4.20568"
                           zFract="0.18927453"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02001"
                           xFract="0.00237085"
                           y3="2.12031"
                           yFract="0.25122156"
                           z3="8.41623"
                           zFract="0.37876823"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32428"
                           xFract="0.74932227"
                           y3="-0.00144"
                           yFract="-0.00017062"
                           z3="4.21456"
                           zFract="0.18967417"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.21863"
                           xFract="0.49983768"
                           y3="4.22265"
                           yFract="0.50031398"
                           z3="6.3432"
                           zFract="0.28547255"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09931"
                           xFract="0.24873341"
                           y3="6.32999"
                           yFract="0.74999882"
                           z3="6.34709"
                           zFract="0.28564761"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31519"
                           xFract="0.74824526"
                           y3="4.23555"
                           yFract="0.50184242"
                           z3="8.41438"
                           zFract="0.37868497"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21362"
                           xFract="0.49924408"
                           y3="-0.0017"
                           yFract="-0.00020142"
                           z3="6.3355"
                           zFract="0.28512601"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00937"
                           xFract="-0.00111019"
                           y3="6.33094"
                           yFract="0.75011137"
                           z3="4.18371"
                           zFract="0.18828578"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="2.10439"
                           yFract="0.24933531"
                           z3="6.36517"
                           zFract="0.2864613"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32169"
                           xFract="0.7490154"
                           y3="2.10275"
                           yFract="0.249141"
                           z3="6.35458"
                           zFract="0.2859847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2072"
                           xFract="0.49848341"
                           y3="6.3150"
                           yFract="0.74822275"
                           z3="8.53101"
                           zFract="0.38393384"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01303"
                           xFract="0.00154384"
                           y3="6.32052"
                           yFract="0.74887678"
                           z3="8.55721"
                           zFract="0.38511296"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21611"
                           xFract="0.4995391"
                           y3="2.10822"
                           yFract="0.2497891"
                           z3="4.23315"
                           zFract="0.1905108"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10451"
                           xFract="0.24934953"
                           y3="-0.00879"
                           yFract="-0.00104147"
                           z3="4.23154"
                           zFract="0.19043834"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00764"
                           xFract="0.00090521"
                           y3="2.10324"
                           yFract="0.24919905"
                           z3="4.23389"
                           zFract="0.1905441"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32257"
                           xFract="0.74911967"
                           y3="-0.00342"
                           yFract="-0.00040521"
                           z3="8.45286"
                           zFract="0.38041674"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11827"
                           xFract="0.25097986"
                           y3="-0.01942"
                           yFract="-0.00230095"
                           z3="8.46979"
                           zFract="0.38117867"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01021"
                           xFract="0.00120972"
                           y3="4.26113"
                           yFract="0.50487322"
                           z3="6.36959"
                           zFract="0.28666022"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00568"
                           xFract="-0.00067299"
                           y3="2.07352"
                           yFract="0.24567773"
                           z3="6.3613"
                           zFract="0.28628713"/>
                     <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="2.11281"
                           xFract="0.25033294"
                           y3="-0.06612"
                           yFract="-0.00783412"
                           z3="6.31767"
                           zFract="0.28432358"/>
                     <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="-0.07271"
                           xFract="-0.00861493"
                           y3="-0.02655"
                           yFract="-0.00314573"
                           z3="4.17823"
                           zFract="0.18803915"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00295"
                           xFract="0.00034953"
                           y3="0.01534"
                           yFract="0.00181754"
                           z3="8.47549"
                           zFract="0.38143519"/>
                     <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="2.1108"
                           xFract="0.25009479"
                           y3="2.1474"
                           yFract="0.25443128"
                           z3="4.21954"
                           zFract="0.18989829"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.15931"
                           xFract="0.25584242"
                           y3="2.14342"
                           yFract="0.25395972"
                           z3="8.48371"
                           zFract="0.38180513"/>
                     <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="4.23113"
                           xFract="0.50131872"
                           y3="2.10549"
                           yFract="0.24946564"
                           z3="6.35578"
                           zFract="0.2860387"/>
                     <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="6.32976"
                           xFract="0.74997156"
                           y3="-0.08685"
                           yFract="-0.01029028"
                           z3="6.29625"
                           zFract="0.28335959"/>
                     <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="4.27525"
                           xFract="0.50654621"
                           y3="-0.07935"
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                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32337"
                           xFract="0.74921445"
                           y3="6.33603"
                           yFract="0.75071445"
                           z3="6.31222"
                           zFract="0.28407831"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21695"
                           xFract="0.49963863"
                           y3="2.12717"
                           yFract="0.25203436"
                           z3="8.44771"
                           zFract="0.38018497"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12701"
                           xFract="0.2520154"
                           y3="4.21938"
                           yFract="0.49992654"
                           z3="8.39696"
                           zFract="0.37790099"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32571"
                           xFract="0.74949171"
                           y3="4.2224"
                           yFract="0.50028436"
                           z3="4.21981"
                           zFract="0.18991044"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21279"
                           xFract="0.49914573"
                           y3="6.32951"
                           yFract="0.74994194"
                           z3="4.20782"
                           zFract="0.18937084"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00647"
                           xFract="0.00076659"
                           y3="-0.03657"
                           yFract="-0.00433294"
                           z3="6.33706"
                           zFract="0.28519622"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11185"
                           xFract="0.25021919"
                           y3="4.20886"
                           yFract="0.49868009"
                           z3="4.20789"
                           zFract="0.18937399"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02372"
                           xFract="0.00281043"
                           y3="2.12227"
                           yFract="0.25145379"
                           z3="8.42214"
                           zFract="0.3790342"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31815"
                           xFract="0.74859597"
                           y3="-0.0015"
                           yFract="-0.00017773"
                           z3="4.2120"
                           zFract="0.18955896"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22334"
                           xFract="0.50039573"
                           y3="4.22767"
                           yFract="0.50090877"
                           z3="6.33902"
                           zFract="0.28528443"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09858"
                           xFract="0.24864692"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="6.34406"
                           zFract="0.28551125"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31358"
                           xFract="0.7480545"
                           y3="4.23857"
                           yFract="0.50220024"
                           z3="8.41028"
                           zFract="0.37850045"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21112"
                           xFract="0.49894787"
                           y3="-0.00638"
                           yFract="-0.00075592"
                           z3="6.33541"
                           zFract="0.28512196"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00968"
                           xFract="-0.00114692"
                           y3="6.32738"
                           yFract="0.74968957"
                           z3="4.17658"
                           zFract="0.1879649"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1232"
                           xFract="0.25156398"
                           y3="2.10028"
                           yFract="0.24884834"
                           z3="6.37391"
                           zFract="0.28685464"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32417"
                           xFract="0.74930924"
                           y3="2.1020"
                           yFract="0.24905213"
                           z3="6.3636"
                           zFract="0.28639064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2092"
                           xFract="0.49872038"
                           y3="6.31347"
                           yFract="0.74804147"
                           z3="8.54825"
                           zFract="0.38470972"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01427"
                           xFract="0.00169076"
                           y3="6.31901"
                           yFract="0.74869787"
                           z3="8.58173"
                           zFract="0.38621647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2150"
                           xFract="0.49940758"
                           y3="2.10491"
                           yFract="0.24939692"
                           z3="4.2370"
                           zFract="0.19068407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10593"
                           xFract="0.24951777"
                           y3="-0.01058"
                           yFract="-0.00125355"
                           z3="4.23232"
                           zFract="0.19047345"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00859"
                           xFract="0.00101777"
                           y3="2.10399"
                           yFract="0.24928791"
                           z3="4.24326"
                           zFract="0.1909658"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32202"
                           xFract="0.7490545"
                           y3="-0.00063"
                           yFract="-0.00007464"
                           z3="8.45448"
                           zFract="0.38048965"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.11993"
                           xFract="0.25117654"
                           y3="-0.02031"
                           yFract="-0.0024064"
                           z3="8.47433"
                           zFract="0.38138299"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01083"
                           xFract="0.00128318"
                           y3="4.2719"
                           yFract="0.50614929"
                           z3="6.37436"
                           zFract="0.28687489"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00935"
                           xFract="-0.00110782"
                           y3="2.07336"
                           yFract="0.24565877"
                           z3="6.36745"
                           zFract="0.28656391"/>
                     <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="2.1099"
                           xFract="0.24998815"
                           y3="-0.07986"
                           yFract="-0.00946209"
                           z3="6.3184"
                           zFract="0.28435644"/>
                     <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="-0.08538"
                           xFract="-0.01011611"
                           y3="-0.02386"
                           yFract="-0.00282701"
                           z3="4.1737"
                           zFract="0.18783528"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.00769"
                           xFract="0.00091114"
                           y3="0.01032"
                           yFract="0.00122275"
                           z3="8.4861"
                           zFract="0.38191269"/>
                     <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="2.1222"
                           xFract="0.2514455"
                           y3="2.14881"
                           yFract="0.25459834"
                           z3="4.22889"
                           zFract="0.19031908"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.16881"
                           xFract="0.25696801"
                           y3="2.1458"
                           yFract="0.25424171"
                           z3="8.49151"
                           zFract="0.38215617"/>
                     <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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                           xFract="0.50202962"
                           y3="2.10533"
                           yFract="0.24944668"
                           z3="6.3543"
                           zFract="0.2859721"/>
                     <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="0.75033531"
                           y3="-0.10379"
                           yFract="-0.01229739"
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                           zFract="0.28362421"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49934242"
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                           yFract="0.00340047"
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                           yFract="0.2500"
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                           xFract="0.2500"
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                           xFract="0.2542346"
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                           yFract="0.50938389"
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                           xFract="0.0000"
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                           yFract="0.50189692"
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                           zFract="0.18921782"/>
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                           y3="6.30781"
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                           xFract="0.5000"
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                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
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                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32178"
                           xFract="0.74902607"
                           y3="6.33053"
                           yFract="0.7500628"
                           z3="6.31465"
                           zFract="0.28418767"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21802"
                           xFract="0.4997654"
                           y3="2.12659"
                           yFract="0.25196564"
                           z3="8.45404"
                           zFract="0.38046985"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12734"
                           xFract="0.2520545"
                           y3="4.2184"
                           yFract="0.49981043"
                           z3="8.40053"
                           zFract="0.37806166"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32718"
                           xFract="0.74966588"
                           y3="4.2210"
                           yFract="0.50011848"
                           z3="4.22242"
                           zFract="0.1900279"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21334"
                           xFract="0.4992109"
                           y3="6.3305"
                           yFract="0.75005924"
                           z3="4.19776"
                           zFract="0.18891809"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00791"
                           xFract="0.0009372"
                           y3="-0.03752"
                           yFract="-0.0044455"
                           z3="6.33851"
                           zFract="0.28526148"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11033"
                           xFract="0.2500391"
                           y3="4.20797"
                           yFract="0.49857464"
                           z3="4.20865"
                           zFract="0.18940819"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02527"
                           xFract="0.00299408"
                           y3="2.12276"
                           yFract="0.25151185"
                           z3="8.42509"
                           zFract="0.37916697"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31456"
                           xFract="0.74817062"
                           y3="-0.00093"
                           yFract="-0.00011019"
                           z3="4.21103"
                           zFract="0.1895153"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22662"
                           xFract="0.50078436"
                           y3="4.22967"
                           yFract="0.50114573"
                           z3="6.33684"
                           zFract="0.28518632"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.09857"
                           xFract="0.24864573"
                           y3="6.33639"
                           yFract="0.75075711"
                           z3="6.3434"
                           zFract="0.28548155"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31325"
                           xFract="0.7480154"
                           y3="4.24049"
                           yFract="0.50242773"
                           z3="8.40847"
                           zFract="0.37841899"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.20949"
                           xFract="0.49875474"
                           y3="-0.00828"
                           yFract="-0.00098104"
                           z3="6.3358"
                           zFract="0.28513951"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.00974"
                           xFract="-0.00115403"
                           y3="6.3248"
                           yFract="0.74938389"
                           z3="4.1758"
                           zFract="0.18792979"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12394"
                           xFract="0.25165166"
                           y3="2.09803"
                           yFract="0.24858175"
                           z3="6.37719"
                           zFract="0.28700225"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3258"
                           xFract="0.74950237"
                           y3="2.10241"
                           yFract="0.24910071"
                           z3="6.3673"
                           zFract="0.28655716"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21067"
                           xFract="0.49889455"
                           y3="6.31348"
                           yFract="0.74804265"
                           z3="8.55502"
                           zFract="0.3850144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01447"
                           xFract="0.00171445"
                           y3="6.31876"
                           yFract="0.74866825"
                           z3="8.59173"
                           zFract="0.38666652"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21439"
                           xFract="0.49933531"
                           y3="2.10329"
                           yFract="0.24920498"
                           z3="4.23833"
                           zFract="0.19074392"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10709"
                           xFract="0.24965521"
                           y3="-0.01046"
                           yFract="-0.00123934"
                           z3="4.23254"
                           zFract="0.19048335"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00905"
                           xFract="0.00107227"
                           y3="2.10517"
                           yFract="0.24942773"
                           z3="4.24745"
                           zFract="0.19115437"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32188"
                           xFract="0.74903791"
                           y3="0.0003"
                           yFract="0.00003555"
                           z3="8.45568"
                           zFract="0.38054365"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12061"
                           xFract="0.25125711"
                           y3="-0.02056"
                           yFract="-0.00243602"
                           z3="8.47574"
                           zFract="0.38144644"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01038"
                           xFract="0.00122986"
                           y3="4.27569"
                           yFract="0.50659834"
                           z3="6.37578"
                           zFract="0.28693879"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
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                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
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                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
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                     <bond atomRefs2="a27 a78" order="S"/>
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                     <bond atomRefs2="a28 a67" order="S"/>
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                     <bond atomRefs2="a29 a52" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
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                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32496"
                           xFract="0.74940284"
                           y3="6.34961"
                           yFract="0.75232346"
                           z3="6.3171"
                           zFract="0.28429793"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2177"
                           xFract="0.49972749"
                           y3="2.12471"
                           yFract="0.25174289"
                           z3="8.46057"
                           zFract="0.38076373"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13048"
                           xFract="0.25242654"
                           y3="4.22223"
                           yFract="0.50026422"
                           z3="8.40781"
                           zFract="0.37838929"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32663"
                           xFract="0.74960071"
                           y3="4.21731"
                           yFract="0.49968128"
                           z3="4.22229"
                           zFract="0.19002205"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22183"
                           xFract="0.50021682"
                           y3="6.3278"
                           yFract="0.74973934"
                           z3="4.20778"
                           zFract="0.18936904"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00527"
                           xFract="0.00062441"
                           y3="-0.03451"
                           yFract="-0.00408886"
                           z3="6.3440"
                           zFract="0.28550855"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1075"
                           xFract="0.24970379"
                           y3="4.20514"
                           yFract="0.49823934"
                           z3="4.21038"
                           zFract="0.18948605"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.02882"
                           xFract="0.00341469"
                           y3="2.12261"
                           yFract="0.25149408"
                           z3="8.43403"
                           zFract="0.37956931"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31461"
                           xFract="0.74817654"
                           y3="-0.00006"
                           yFract="-0.00000711"
                           z3="4.21607"
                           zFract="0.18974212"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22659"
                           xFract="0.50078081"
                           y3="4.22998"
                           yFract="0.50118246"
                           z3="6.33221"
                           zFract="0.28497795"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10213"
                           xFract="0.24906754"
                           y3="6.33307"
                           yFract="0.75036374"
                           z3="6.34918"
                           zFract="0.28574167"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31351"
                           xFract="0.74804621"
                           y3="4.24623"
                           yFract="0.50310782"
                           z3="8.41056"
                           zFract="0.37851305"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21061"
                           xFract="0.49888744"
                           y3="-0.00898"
                           yFract="-0.00106398"
                           z3="6.3388"
                           zFract="0.28527453"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01426"
                           xFract="-0.00168957"
                           y3="6.32377"
                           yFract="0.74926185"
                           z3="4.18585"
                           zFract="0.18838209"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12699"
                           xFract="0.25201303"
                           y3="2.09731"
                           yFract="0.24849645"
                           z3="6.3847"
                           zFract="0.28734023"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32955"
                           xFract="0.74994668"
                           y3="2.10226"
                           yFract="0.24908294"
                           z3="6.37447"
                           zFract="0.28687984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21264"
                           xFract="0.49912796"
                           y3="6.31812"
                           yFract="0.74859242"
                           z3="8.56263"
                           zFract="0.38535689"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01701"
                           xFract="0.0020154"
                           y3="6.32179"
                           yFract="0.74902725"
                           z3="8.60746"
                           zFract="0.38737444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21232"
                           xFract="0.49909005"
                           y3="2.10079"
                           yFract="0.24890877"
                           z3="4.23729"
                           zFract="0.19069712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10659"
                           xFract="0.24959597"
                           y3="-0.00303"
                           yFract="-0.000359"
                           z3="4.22921"
                           zFract="0.19033348"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00886"
                           xFract="0.00104976"
                           y3="2.10358"
                           yFract="0.24923934"
                           z3="4.25462"
                           zFract="0.19147705"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32157"
                           xFract="0.74900118"
                           y3="0.00002"
                           yFract="0.00000237"
                           z3="8.45637"
                           zFract="0.38057471"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12294"
                           xFract="0.25153318"
                           y3="-0.02373"
                           yFract="-0.00281161"
                           z3="8.47944"
                           zFract="0.38161296"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0155"
                           xFract="0.00183649"
                           y3="4.27278"
                           yFract="0.50625355"
                           z3="6.38028"
                           zFract="0.28714131"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01599"
                           xFract="-0.00189455"
                           y3="2.0716"
                           yFract="0.24545024"
                           z3="6.38203"
                           zFract="0.28722007"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.10532"
                           xFract="0.2494455"
                           y3="-0.08491"
                           yFract="-0.01006043"
                           z3="6.3200"
                           zFract="0.28442844"/>
                     <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="-0.09421"
                           xFract="-0.01116232"
                           y3="-0.01696"
                           yFract="-0.00200948"
                           z3="4.18379"
                           zFract="0.18828938"/>
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                           id="a47"
                           x3="0.01553"
                           xFract="0.00184005"
                           y3="0.00105"
                           yFract="0.00012441"
                           z3="8.49964"
                           zFract="0.38252205"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.14416"
                           xFract="0.25404739"
                           y3="2.14116"
                           yFract="0.25369194"
                           z3="4.24525"
                           zFract="0.19105536"/>
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                           xFract="0.25727844"
                           y3="2.14492"
                           yFract="0.25413744"
                           z3="8.49648"
                           zFract="0.38237984"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50332583"
                           y3="2.10781"
                           yFract="0.24974052"
                           z3="6.35467"
                           zFract="0.28598875"/>
                     <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="0.7504455"
                           y3="-0.1253"
                           yFract="-0.01484597"
                           z3="6.30229"
                           zFract="0.28363141"/>
                     <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"/>
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                           xFract="0.50761137"
                           y3="-0.13442"
                           yFract="-0.01592654"
                           z3="4.22909"
                           zFract="0.19032808"/>
                     <atom elementType="O"
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                           xFract="0.49871919"
                           y3="0.03283"
                           yFract="0.00388981"
                           z3="8.45665"
                           zFract="0.38058731"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.74479858"
                           y3="2.11683"
                           yFract="0.25080924"
                           z3="4.27065"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32623"
                           xFract="0.74955332"
                           y3="6.33645"
                           yFract="0.75076422"
                           z3="6.31238"
                           zFract="0.28408551"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21682"
                           xFract="0.49962322"
                           y3="2.12748"
                           yFract="0.25207109"
                           z3="8.4570"
                           zFract="0.38060306"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13569"
                           xFract="0.25304384"
                           y3="4.2263"
                           yFract="0.50074645"
                           z3="8.41326"
                           zFract="0.37863456"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32387"
                           xFract="0.7492737"
                           y3="4.21668"
                           yFract="0.49960664"
                           z3="4.22278"
                           zFract="0.1900441"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22453"
                           xFract="0.50053673"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="4.20637"
                           zFract="0.18930558"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00628"
                           xFract="0.00074408"
                           y3="-0.0317"
                           yFract="-0.00375592"
                           z3="6.35139"
                           zFract="0.28584113"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10607"
                           xFract="0.24953436"
                           y3="4.20763"
                           yFract="0.49853436"
                           z3="4.20948"
                           zFract="0.18944554"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.03254"
                           xFract="0.00385545"
                           y3="2.12351"
                           yFract="0.25160071"
                           z3="8.44474"
                           zFract="0.38005131"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31617"
                           xFract="0.74836137"
                           y3="-0.00068"
                           yFract="-0.00008057"
                           z3="4.21663"
                           zFract="0.18976733"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22842"
                           xFract="0.50099763"
                           y3="4.22601"
                           yFract="0.50071209"
                           z3="6.3319"
                           zFract="0.284964"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10331"
                           xFract="0.24920735"
                           y3="6.33306"
                           yFract="0.75036256"
                           z3="6.35527"
                           zFract="0.28601575"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31432"
                           xFract="0.74814218"
                           y3="4.25312"
                           yFract="0.50392417"
                           z3="8.41208"
                           zFract="0.37858146"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2088"
                           xFract="0.49867299"
                           y3="-0.00514"
                           yFract="-0.000609"
                           z3="6.33978"
                           zFract="0.28531863"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01744"
                           xFract="-0.00206635"
                           y3="6.32599"
                           yFract="0.74952488"
                           z3="4.18982"
                           zFract="0.18856076"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13076"
                           xFract="0.25245972"
                           y3="2.09813"
                           yFract="0.2485936"
                           z3="6.39515"
                           zFract="0.28781053"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33081"
                           xFract="0.75009597"
                           y3="2.10556"
                           yFract="0.24947393"
                           z3="6.38217"
                           zFract="0.28722637"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21452"
                           xFract="0.49935071"
                           y3="6.32102"
                           yFract="0.74893602"
                           z3="8.5677"
                           zFract="0.38558506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.01995"
                           xFract="0.00236374"
                           y3="6.32441"
                           yFract="0.74933768"
                           z3="8.61945"
                           zFract="0.38791404"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21147"
                           xFract="0.49898934"
                           y3="2.0990"
                           yFract="0.24869668"
                           z3="4.23485"
                           zFract="0.19058731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1038"
                           xFract="0.2492654"
                           y3="0.00109"
                           yFract="0.00012915"
                           z3="4.22756"
                           zFract="0.19025923"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00702"
                           xFract="0.00083175"
                           y3="2.09916"
                           yFract="0.24871564"
                           z3="4.25943"
                           zFract="0.19169352"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3224"
                           xFract="0.74909953"
                           y3="-0.00168"
                           yFract="-0.00019905"
                           z3="8.46007"
                           zFract="0.38074122"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.1238"
                           xFract="0.25163507"
                           y3="-0.02749"
                           yFract="-0.00325711"
                           z3="8.48289"
                           zFract="0.38176823"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01666"
                           xFract="0.00197393"
                           y3="4.26601"
                           yFract="0.50545142"
                           z3="6.38838"
                           zFract="0.28750585"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0204"
                           xFract="-0.00241706"
                           y3="2.07004"
                           yFract="0.2452654"
                           z3="6.39126"
                           zFract="0.28763546"/>
                     <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="2.10631"
                           xFract="0.2495628"
                           y3="-0.08244"
                           yFract="-0.00976777"
                           z3="6.32505"
                           zFract="0.28465572"/>
                     <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="-0.09364"
                           xFract="-0.01109479"
                           y3="-0.00454"
                           yFract="-0.00053791"
                           z3="4.19532"
                           zFract="0.18880828"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01605"
                           xFract="0.00190166"
                           y3="-0.00151"
                           yFract="-0.00017891"
                           z3="8.50721"
                           zFract="0.38286274"/>
                     <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="2.16092"
                           xFract="0.25603318"
                           y3="2.13236"
                           yFract="0.25264929"
                           z3="4.25282"
                           zFract="0.19139604"/>
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                           xFract="0.25676422"
                           y3="2.14417"
                           yFract="0.25404858"
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                           y3="0.0000"
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                           zFract="0.28374482"/>
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                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
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                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
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                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32108"
                           xFract="0.74894313"
                           y3="6.34469"
                           yFract="0.75174052"
                           z3="6.31279"
                           zFract="0.28410396"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2180"
                           xFract="0.49976303"
                           y3="2.12811"
                           yFract="0.25214573"
                           z3="8.45165"
                           zFract="0.38036229"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1380"
                           xFract="0.25331754"
                           y3="4.22667"
                           yFract="0.50079028"
                           z3="8.41552"
                           zFract="0.37873627"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32335"
                           xFract="0.74921209"
                           y3="4.21661"
                           yFract="0.49959834"
                           z3="4.22174"
                           zFract="0.1899973"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21986"
                           xFract="0.49998341"
                           y3="6.33098"
                           yFract="0.75011611"
                           z3="4.20016"
                           zFract="0.1890261"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00469"
                           xFract="0.00055569"
                           y3="-0.03089"
                           yFract="-0.00365995"
                           z3="6.35825"
                           zFract="0.28614986"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10677"
                           xFract="0.2496173"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="4.20967"
                           zFract="0.1894541"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.03364"
                           xFract="0.00398578"
                           y3="2.12391"
                           yFract="0.2516481"
                           z3="8.45102"
                           zFract="0.38033393"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31436"
                           xFract="0.74814692"
                           y3="-0.00219"
                           yFract="-0.00025948"
                           z3="4.2182"
                           zFract="0.18983798"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22887"
                           xFract="0.50105095"
                           y3="4.22445"
                           yFract="0.50052725"
                           z3="6.33387"
                           zFract="0.28505266"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10271"
                           xFract="0.24913626"
                           y3="6.33464"
                           yFract="0.75054976"
                           z3="6.35767"
                           zFract="0.28612376"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31538"
                           xFract="0.74826777"
                           y3="4.25751"
                           yFract="0.50444431"
                           z3="8.41539"
                           zFract="0.37873042"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21013"
                           xFract="0.49883057"
                           y3="-0.0038"
                           yFract="-0.00045024"
                           z3="6.34021"
                           zFract="0.28533798"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01634"
                           xFract="-0.00193602"
                           y3="6.32723"
                           yFract="0.7496718"
                           z3="4.18899"
                           zFract="0.1885234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13101"
                           xFract="0.25248934"
                           y3="2.09926"
                           yFract="0.24872749"
                           z3="6.40091"
                           zFract="0.28806976"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33201"
                           xFract="0.75023815"
                           y3="2.10525"
                           yFract="0.2494372"
                           z3="6.38683"
                           zFract="0.28743609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21692"
                           xFract="0.49963507"
                           y3="6.32256"
                           yFract="0.74911848"
                           z3="8.56976"
                           zFract="0.38567777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02053"
                           xFract="0.00243246"
                           y3="6.32511"
                           yFract="0.74942062"
                           z3="8.62453"
                           zFract="0.38814266"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21112"
                           xFract="0.49894787"
                           y3="2.09787"
                           yFract="0.2485628"
                           z3="4.2344"
                           zFract="0.19056706"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10278"
                           xFract="0.24914455"
                           y3="-0.00114"
                           yFract="-0.00013507"
                           z3="4.23018"
                           zFract="0.19037714"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00574"
                           xFract="0.00068009"
                           y3="2.0979"
                           yFract="0.24856635"
                           z3="4.26205"
                           zFract="0.19181143"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32274"
                           xFract="0.74913981"
                           y3="-0.00408"
                           yFract="-0.00048341"
                           z3="8.46142"
                           zFract="0.38080198"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12433"
                           xFract="0.25169787"
                           y3="-0.02871"
                           yFract="-0.00340166"
                           z3="8.48614"
                           zFract="0.38191449"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.01778"
                           xFract="0.00210664"
                           y3="4.26201"
                           yFract="0.50497749"
                           z3="6.39436"
                           zFract="0.28777498"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.02148"
                           xFract="-0.00254502"
                           y3="2.07186"
                           yFract="0.24548104"
                           z3="6.39274"
                           zFract="0.28770207"/>
                     <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="2.10769"
                           xFract="0.2497263"
                           y3="-0.08109"
                           yFract="-0.00960782"
                           z3="6.33107"
                           zFract="0.28492664"/>
                     <atom elementType="O"
                           id="a45"
                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a61" order="S"/>
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                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32147"
                           xFract="0.74898934"
                           y3="6.34407"
                           yFract="0.75166706"
                           z3="6.31276"
                           zFract="0.28410261"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21791"
                           xFract="0.49975237"
                           y3="2.12807"
                           yFract="0.252141"
                           z3="8.45205"
                           zFract="0.38038029"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13783"
                           xFract="0.25329739"
                           y3="4.22664"
                           yFract="0.50078673"
                           z3="8.41535"
                           zFract="0.37872862"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32339"
                           xFract="0.74921682"
                           y3="4.21662"
                           yFract="0.49959953"
                           z3="4.22182"
                           zFract="0.1900009"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22021"
                           xFract="0.50002488"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="4.20063"
                           zFract="0.18904725"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00481"
                           xFract="0.00056991"
                           y3="-0.03095"
                           yFract="-0.00366706"
                           z3="6.35773"
                           zFract="0.28612646"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10671"
                           xFract="0.24961019"
                           y3="4.21037"
                           yFract="0.498859"
                           z3="4.20966"
                           zFract="0.18945365"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.03356"
                           xFract="0.0039763"
                           y3="2.12388"
                           yFract="0.25164455"
                           z3="8.45054"
                           zFract="0.38031233"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3145"
                           xFract="0.74816351"
                           y3="-0.00208"
                           yFract="-0.00024645"
                           z3="4.21808"
                           zFract="0.18983258"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.22884"
                           xFract="0.50104739"
                           y3="4.22456"
                           yFract="0.50054028"
                           z3="6.33372"
                           zFract="0.2850459"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10275"
                           xFract="0.249141"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="6.35749"
                           zFract="0.28611566"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3153"
                           xFract="0.74825829"
                           y3="4.25718"
                           yFract="0.50440521"
                           z3="8.41514"
                           zFract="0.37871917"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.21003"
                           xFract="0.49881872"
                           y3="-0.0039"
                           yFract="-0.00046209"
                           z3="6.34018"
                           zFract="0.28533663"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="-0.01642"
                           xFract="-0.0019455"
                           y3="6.32713"
                           yFract="0.74965995"
                           z3="4.18905"
                           zFract="0.1885261"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13099"
                           xFract="0.25248697"
                           y3="2.09917"
                           yFract="0.24871682"
                           z3="6.40047"
                           zFract="0.28804995"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33191"
                           xFract="0.7502263"
                           y3="2.10527"
                           yFract="0.24943957"
                           z3="6.38648"
                           zFract="0.28742034"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.21673"
                           xFract="0.49961256"
                           y3="6.32244"
                           yFract="0.74910427"
                           z3="8.5696"
                           zFract="0.38567057"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02048"
                           xFract="0.00242654"
                           y3="6.32506"
                           yFract="0.74941469"
                           z3="8.62415"
                           zFract="0.38812556"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21115"
                           xFract="0.49895142"
                           y3="2.09796"
                           yFract="0.24857346"
                           z3="4.23444"
                           zFract="0.19056886"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.10285"
                           xFract="0.24915284"
                           y3="-0.00097"
                           yFract="-0.00011493"
                           z3="4.22998"
                           zFract="0.19036814"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00584"
                           xFract="0.00069194"
                           y3="2.09799"
                           yFract="0.24857701"
                           z3="4.26185"
                           zFract="0.19180243"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32271"
                           xFract="0.74913626"
                           y3="-0.0039"
                           yFract="-0.00046209"
                           z3="8.46132"
                           zFract="0.38079748"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.12429"
                           xFract="0.25169313"
                           y3="-0.02862"
                           yFract="-0.003391"
                           z3="8.4859"
                           zFract="0.38190369"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="0.0177"
                           xFract="0.00209716"
                           y3="4.26231"
                           yFract="0.50501303"
                           z3="6.3939"
                           zFract="0.28775428"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0214"
                           xFract="-0.00253555"
                           y3="2.07172"
                           yFract="0.24546445"
                           z3="6.39263"
                           zFract="0.28769712"/>
                     <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="2.10758"
                           xFract="0.24971327"
                           y3="-0.08119"
                           yFract="-0.00961967"
                           z3="6.33062"
                           zFract="0.28490639"/>
                     <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="-0.09333"
                           xFract="-0.01105806"
                           y3="0.00094"
                           yFract="0.00011137"
                           z3="4.19722"
                           zFract="0.18889379"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01626"
                           xFract="0.00192654"
                           y3="0.00057"
                           yFract="0.00006754"
                           z3="8.51108"
                           zFract="0.3830369"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.17025"
                           xFract="0.25713863"
                           y3="2.13036"
                           yFract="0.25241232"
                           z3="4.25313"
                           zFract="0.19140999"/>
                     <atom elementType="O"
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                           xFract="0.25656043"
                           y3="2.14589"
                           yFract="0.25425237"
                           z3="8.5023"
                           zFract="0.38264176"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50480095"
                           y3="2.10738"
                           yFract="0.24968957"
                           z3="6.3616"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74978555"
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                           yFract="-0.01528791"
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                           zFract="0.28384563"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50787441"
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                           xFract="0.49881635"
                           y3="0.04269"
                           yFract="0.00505806"
                           z3="8.46141"
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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="0.74115521"
                           y3="2.11381"
                           yFract="0.25045142"
                           z3="4.2872"
                           zFract="0.19294329"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.30658"
                           xFract="0.74722512"
                           y3="2.13578"
                           yFract="0.2530545"
                           z3="8.48626"
                           zFract="0.38191989"/>
                     <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="-0.08366"
                           xFract="-0.00991232"
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                           yFract="0.75353081"
                           z3="6.22868"
                           zFract="0.28031863"/>
                     <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"
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                           x3="2.14912"
                           xFract="0.25463507"
                           y3="4.30063"
                           yFract="0.50955332"
                           z3="6.32972"
                           zFract="0.28486589"/>
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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.19">
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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="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.75170379"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.12809"
                           yFract="0.25214336"
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                           xFract="0.25330687"
                           y3="4.22666"
                           yFract="0.5007891"
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                           yFract="0.49959953"
                           z3="4.22178"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0005628"
                           y3="-0.03092"
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                           z3="6.35799"
                           zFract="0.28613816"/>
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                           y3="4.21049"
                           yFract="0.49887322"
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                           zFract="0.1894541"/>
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                           z3="8.45078"
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                           xFract="0.74815521"
                           y3="-0.00213"
                           yFract="-0.00025237"
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                           zFract="0.18983528"/>
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                           xFract="0.50104976"
                           y3="4.2245"
                           yFract="0.50053318"
                           z3="6.33379"
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                           xFract="0.24913863"
                           y3="6.33458"
                           yFract="0.75054265"
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                           x3="6.31534"
                           xFract="0.74826303"
                           y3="4.25735"
                           yFract="0.50442536"
                           z3="8.41526"
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                           xFract="0.49882464"
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                           y3="6.32718"
                           yFract="0.74966588"
                           z3="4.18902"
                           zFract="0.18852475"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           y3="2.09921"
                           yFract="0.24872156"
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                           y3="2.10526"
                           yFract="0.24943839"
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                           y3="6.3225"
                           yFract="0.74911137"
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                           zFract="0.0000"/>
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                           yFract="0.74941706"
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                           xFract="0.49895024"
                           y3="2.09792"
                           yFract="0.24856872"
                           z3="4.23442"
                           zFract="0.19056796"/>
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                           xFract="0.2491481"
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                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3210"
                           xFract="0.74893365"
                           y3="6.34186"
                           yFract="0.75140521"
                           z3="6.31535"
                           zFract="0.28421917"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21957"
                           xFract="0.49994905"
                           y3="2.12749"
                           yFract="0.25207227"
                           z3="8.44967"
                           zFract="0.38027318"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13868"
                           xFract="0.2533981"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="8.41701"
                           zFract="0.37880333"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32402"
                           xFract="0.74929147"
                           y3="4.21752"
                           yFract="0.49970616"
                           z3="4.22322"
                           zFract="0.19006391"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21804"
                           xFract="0.49976777"
                           y3="6.32816"
                           yFract="0.74978199"
                           z3="4.20465"
                           zFract="0.18922817"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0043"
                           xFract="0.00050948"
                           y3="-0.03204"
                           yFract="-0.00379621"
                           z3="6.36338"
                           zFract="0.28638074"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10794"
                           xFract="0.24975592"
                           y3="4.21074"
                           yFract="0.49890284"
                           z3="4.21171"
                           zFract="0.1895459"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="0.03327"
                           xFract="0.00394194"
                           y3="2.12457"
                           yFract="0.2517263"
                           z3="8.45453"
                           zFract="0.3804919"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31373"
                           xFract="0.74807227"
                           y3="-0.00389"
                           yFract="-0.0004609"
                           z3="4.21886"
                           zFract="0.18986769"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23042"
                           xFract="0.5012346"
                           y3="4.22581"
                           yFract="0.50068839"
                           z3="6.33582"
                           zFract="0.28514041"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10179"
                           xFract="0.24902725"
                           y3="6.33482"
                           yFract="0.75057109"
                           z3="6.36003"
                           zFract="0.28622997"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31656"
                           xFract="0.74840758"
                           y3="4.25949"
                           yFract="0.50467891"
                           z3="8.41763"
                           zFract="0.37883123"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2102"
                           xFract="0.49883886"
                           y3="-0.00451"
                           yFract="-0.00053436"
                           z3="6.34187"
                           zFract="0.28541269"/>
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                           id="a20"
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                           xFract="-0.00180569"
                           y3="6.3267"
                           yFract="0.749609"
                           z3="4.19094"
                           zFract="0.18861116"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.12975"
                           xFract="0.25234005"
                           y3="2.09984"
                           yFract="0.24879621"
                           z3="6.4025"
                           zFract="0.28814131"/>
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                           x3="6.3339"
                           xFract="0.75046209"
                           y3="2.10537"
                           yFract="0.24945142"
                           z3="6.38905"
                           zFract="0.287536"/>
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                           x3="4.21799"
                           xFract="0.49976185"
                           y3="6.32298"
                           yFract="0.74916825"
                           z3="8.57114"
                           zFract="0.38573987"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.02067"
                           xFract="0.00244905"
                           y3="6.32458"
                           yFract="0.74935782"
                           z3="8.62674"
                           zFract="0.38824212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21049"
                           xFract="0.49887322"
                           y3="2.09811"
                           yFract="0.24859123"
                           z3="4.2355"
                           zFract="0.19061656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1024"
                           xFract="0.24909953"
                           y3="-0.00322"
                           yFract="-0.00038152"
                           z3="4.23457"
                           zFract="0.19057471"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="0.00603"
                           xFract="0.00071445"
                           y3="2.0993"
                           yFract="0.24873223"
                           z3="4.26336"
                           zFract="0.19187039"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74911019"
                           y3="-0.00558"
                           yFract="-0.00066114"
                           z3="8.46462"
                           zFract="0.38094599"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="4.26192"
                           yFract="0.50496682"
                           z3="6.3977"
                           zFract="0.28792529"/>
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                     <bond atomRefs2="a5 a64" order="S"/>
                     <bond atomRefs2="a5 a67" order="S"/>
                     <bond atomRefs2="a5 a50" order="S"/>
                     <bond atomRefs2="a5 a77" order="S"/>
                     <bond atomRefs2="a6 a79" order="S"/>
                     <bond atomRefs2="a6 a74" order="S"/>
                     <bond atomRefs2="a6 a76" order="S"/>
                     <bond atomRefs2="a6 a73" order="S"/>
                     <bond atomRefs2="a6 a59" order="S"/>
                     <bond atomRefs2="a7 a51" order="S"/>
                     <bond atomRefs2="a7 a55" order="S"/>
                     <bond atomRefs2="a7 a58" order="S"/>
                     <bond atomRefs2="a7 a75" order="S"/>
                     <bond atomRefs2="a7 a48" order="S"/>
                     <bond atomRefs2="a8 a58" order="S"/>
                     <bond atomRefs2="a8 a53" order="S"/>
                     <bond atomRefs2="a8 a55" order="S"/>
                     <bond atomRefs2="a9 a79" order="S"/>
                     <bond atomRefs2="a9 a71" order="S"/>
                     <bond atomRefs2="a9 a72" order="S"/>
                     <bond atomRefs2="a9 a76" order="S"/>
                     <bond atomRefs2="a9 a69" order="S"/>
                     <bond atomRefs2="a10 a48" order="S"/>
                     <bond atomRefs2="a10 a43" order="S"/>
                     <bond atomRefs2="a10 a45" order="S"/>
                     <bond atomRefs2="a10 a55" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a45" order="S"/>
                     <bond atomRefs2="a11 a48" order="S"/>
                     <bond atomRefs2="a11 a65" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a47" order="S"/>
                     <bond atomRefs2="a12 a44" order="S"/>
                     <bond atomRefs2="a12 a46" order="S"/>
                     <bond atomRefs2="a13 a66" order="S"/>
                     <bond atomRefs2="a13 a69" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a63" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a76" order="S"/>
                     <bond atomRefs2="a14 a50" order="S"/>
                     <bond atomRefs2="a14 a42" order="S"/>
                     <bond atomRefs2="a14 a47" order="S"/>
                     <bond atomRefs2="a14 a67" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a15 a56" order="S"/>
                     <bond atomRefs2="a15 a53" order="S"/>
                     <bond atomRefs2="a15 a59" order="S"/>
                     <bond atomRefs2="a15 a54" order="S"/>
                     <bond atomRefs2="a16 a77" order="S"/>
                     <bond atomRefs2="a16 a76" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a16 a74" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a52" order="S"/>
                     <bond atomRefs2="a16 a64" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a69" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a17 a64" order="S"/>
                     <bond atomRefs2="a17 a62" order="S"/>
                     <bond atomRefs2="a17 a39" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a61" order="S"/>
                     <bond atomRefs2="a20 a69" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a79" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a23 a66" order="S"/>
                     <bond atomRefs2="a23 a61" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a23 a65" order="S"/>
                     <bond atomRefs2="a23 a41" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a59" order="S"/>
                     <bond atomRefs2="a25 a60" order="S"/>
                     <bond atomRefs2="a25 a52" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a78" order="S"/>
                     <bond atomRefs2="a27 a73" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a58" order="S"/>
                     <bond atomRefs2="a28 a67" order="S"/>
                     <bond atomRefs2="a29 a59" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a31 a78" order="S"/>
                     <bond atomRefs2="a31 a75" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a73" order="S"/>
                     <bond atomRefs2="a33 a66" order="S"/>
                     <bond atomRefs2="a33 a49" order="S"/>
                     <bond atomRefs2="a33 a42" order="S"/>
                     <bond atomRefs2="a33 a46" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a67" order="S"/>
                     <bond atomRefs2="a39 a62" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a42" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a75" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="80">-0.000 -0.000 0.010 0.005 0.007 0.001 0.008 0.015 0.003 0.012 0.005 0.001 0.003 0.003 0.002 -0.001 0.001 0.003 -0.000 0.003 0.004 0.002 0.005 -0.002 -0.001 0.006 0.003 -0.001 0.002 0.002 0.017 -0.001 -0.001 -0.001 -0.001 -0.001 0.002 0.006 -0.002 0.000 0.001 0.002 0.007 -0.001 0.016 0.004 0.001 0.005 -0.000 0.009 0.003 0.005 0.009 0.000 0.013 0.002 0.002 0.005 0.007 0.005 0.006 0.002 -0.002 0.007 0.001 0.003 0.004 0.006 0.004 0.004 0.001 0.005 -0.000 0.004 0.004 0.006 0.006 0.003 0.012 0.003</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">-0.004 -0.002 0.010 0.005 0.009 -0.001 0.009 0.012 -0.000 0.009 0.006 0.001 0.003 0.002 0.004 -0.001 0.001 0.004 -0.000 0.005 0.003 0.003 0.005 -0.001 0.000 0.006 0.006 -0.001 0.008 0.003 0.014 -0.001 -0.000 -0.002 0.001 0.001 0.004 0.004 -0.002 -0.001 -0.022 0.058 0.086 -0.019 0.165 0.046 0.011 0.049 -0.010 0.143 0.061 0.125 0.113 -0.010 0.115 -0.009 -0.004 0.050 0.076 0.085 0.040 0.022 -0.068 0.101 -0.102 0.015 0.054 0.044 0.039 0.028 -0.024 0.051 -0.044 0.036 -0.015 0.041 0.050 -0.028 0.110 0.045</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.241 0.603 1.504 1.145 1.489 1.450 1.443 1.303 0.896 1.238 0.002 0.000 0.001 0.000 0.002 -0.000 0.000 0.001 0.000 0.002 -0.337 -0.487 -0.512 0.385 0.237 -0.223 -0.287 0.122 -0.190 -0.351 0.009 -0.004 -0.002 -0.009 0.002 0.003 0.007 0.003 -0.003 -0.011 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">1.237 0.601 1.524 1.156 1.505 1.450 1.459 1.330 0.899 1.258 0.012 0.002 0.006 0.005 0.008 -0.002 0.003 0.008 -0.000 0.010 -0.330 -0.482 -0.501 0.382 0.236 -0.212 -0.278 0.120 -0.180 -0.346 0.041 -0.006 -0.003 -0.012 0.002 0.003 0.014 0.014 -0.007 -0.012 -0.021 0.059 0.093 -0.020 0.181 0.051 0.012 0.054 -0.010 0.152 0.065 0.130 0.122 -0.010 0.128 -0.007 -0.002 0.055 0.083 0.090 0.046 0.024 -0.071 0.108 -0.101 0.018 0.059 0.050 0.042 0.032 -0.024 0.056 -0.044 0.040 -0.011 0.047 0.056 -0.025 0.122 0.049</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.295</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.624</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">10.671</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.589</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.45371023</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.44201103</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.44786063</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3841</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1935558E-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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3210"
                        xFract="0.74893365"
                        y3="6.34186"
                        yFract="0.75140521"
                        z3="6.31535"
                        zFract="0.28421917"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.21957"
                        xFract="0.49994905"
                        y3="2.12749"
                        yFract="0.25207227"
                        z3="8.44967"
                        zFract="0.38027318"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.13868"
                        xFract="0.2533981"
                        y3="4.22616"
                        yFract="0.50072986"
                        z3="8.41701"
                        zFract="0.37880333"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.32402"
                        xFract="0.74929147"
                        y3="4.21752"
                        yFract="0.49970616"
                        z3="4.22322"
                        zFract="0.19006391"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.21804"
                        xFract="0.49976777"
                        y3="6.32816"
                        yFract="0.74978199"
                        z3="4.20465"
                        zFract="0.18922817"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="0.0043"
                        xFract="0.00050948"
                        y3="-0.03204"
                        yFract="-0.00379621"
                        z3="6.36338"
                        zFract="0.28638074"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.10794"
                        xFract="0.24975592"
                        y3="4.21074"
                        yFract="0.49890284"
                        z3="4.21171"
                        zFract="0.1895459"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="0.03327"
                        xFract="0.00394194"
                        y3="2.12457"
                        yFract="0.2517263"
                        z3="8.45453"
                        zFract="0.3804919"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.31373"
                        xFract="0.74807227"
                        y3="-0.00389"
                        yFract="-0.0004609"
                        z3="4.21886"
                        zFract="0.18986769"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.23042"
                        xFract="0.5012346"
                        y3="4.22581"
                        yFract="0.50068839"
                        z3="6.33582"
                        zFract="0.28514041"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.10179"
                        xFract="0.24902725"
                        y3="6.33482"
                        yFract="0.75057109"
                        z3="6.36003"
                        zFract="0.28622997"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.31656"
                        xFract="0.74840758"
                        y3="4.25949"
                        yFract="0.50467891"
                        z3="8.41763"
                        zFract="0.37883123"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.2102"
                        xFract="0.49883886"
                        y3="-0.00451"
                        yFract="-0.00053436"
                        z3="6.34187"
                        zFract="0.28541269"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="-0.01524"
                        xFract="-0.00180569"
                        y3="6.3267"
                        yFract="0.749609"
                        z3="4.19094"
                        zFract="0.18861116"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.12975"
                        xFract="0.25234005"
                        y3="2.09984"
                        yFract="0.24879621"
                        z3="6.4025"
                        zFract="0.28814131"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.3339"
                        xFract="0.75046209"
                        y3="2.10537"
                        yFract="0.24945142"
                        z3="6.38905"
                        zFract="0.287536"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.21799"
                        xFract="0.49976185"
                        y3="6.32298"
                        yFract="0.74916825"
                        z3="8.57114"
                        zFract="0.38573987"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.02067"
                        xFract="0.00244905"
                        y3="6.32458"
                        yFract="0.74935782"
                        z3="8.62674"
                        zFract="0.38824212"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.21049"
                        xFract="0.49887322"
                        y3="2.09811"
                        yFract="0.24859123"
                        z3="4.2355"
                        zFract="0.19061656"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.1024"
                        xFract="0.24909953"
                        y3="-0.00322"
                        yFract="-0.00038152"
                        z3="4.23457"
                        zFract="0.19057471"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="0.00603"
                        xFract="0.00071445"
                        y3="2.0993"
                        yFract="0.24873223"
                        z3="4.26336"
                        zFract="0.19187039"/>
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   </module>
</module>
