<?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">
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               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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               <parameter dictRef="cc:rundate">
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               </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>
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                        zFract="0.0000"/>
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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"
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                        z3="0.0000"
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                        y3="8.41445853"
                        yFract="0.99697376"
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                        y3="2.10935733"
                        yFract="0.24992385"
                        z3="4.18757887"
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                        yFract="0.2500"
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                        z3="0.0000"
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                        y3="4.22548524"
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                        z3="0.0000"
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                  <bond atomRefs2="a33 a80" order="S"/>
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                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a37 a42" order="S"/>
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                  <bond atomRefs2="a39 a59" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
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               <formula concise="Cu10Mg10Ni10O40Zn10">
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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            <parameterList>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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                  <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">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.25365"
                           xFract="0.50398697"
                           y3="6.33418"
                           yFract="0.75049526"
                           z3="8.43445"
                           zFract="0.37958821"/>
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                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10972"
                           xFract="0.24996682"
                           y3="6.31627"
                           yFract="0.74837322"
                           z3="6.3470"
                           zFract="0.28564356"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0013"
                           xFract="0.00015403"
                           y3="6.32721"
                           yFract="0.74966943"
                           z3="4.23336"
                           zFract="0.19052025"/>
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                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
                           x3="8.41761"
                           xFract="0.99734716"
                           y3="2.11095"
                           yFract="0.25011256"
                           z3="8.41583"
                           zFract="0.37875023"/>
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                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a9"
                           x3="4.25169"
                           xFract="0.50375474"
                           y3="2.10622"
                           yFract="0.24955213"
                           z3="8.46422"
                           zFract="0.38092799"/>
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                           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="2.09317"
                           xFract="0.24800592"
                           y3="8.41446"
                           yFract="0.99697393"
                           z3="4.22302"
                           zFract="0.19005491"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.00343"
                           xFract="0.0004064"
                           y3="2.10936"
                           yFract="0.24992417"
                           z3="4.18758"
                           zFract="0.18845995"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.24943"
                           xFract="0.50348697"
                           y3="8.43396"
                           yFract="0.99928436"
                           z3="6.33288"
                           zFract="0.2850081"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3203"
                           xFract="0.74885071"
                           y3="4.22549"
                           yFract="0.50065047"
                           z3="4.15625"
                           zFract="0.18704995"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="6.31083"
                           xFract="0.74772867"
                           y3="2.11252"
                           yFract="0.25029858"
                           z3="6.3470"
                           zFract="0.28564356"/>
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                           id="a20"
                           x3="4.2365"
                           xFract="0.50195498"
                           y3="4.22421"
                           yFract="0.50049882"
                           z3="6.35024"
                           zFract="0.28578938"/>
                     <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="2.14175"
                           xFract="0.25376185"
                           y3="4.1879"
                           yFract="0.49619668"
                           z3="4.20261"
                           zFract="0.18913636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31785"
                           xFract="0.74856043"
                           y3="6.3200"
                           yFract="0.74881517"
                           z3="6.32924"
                           zFract="0.28484428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30468"
                           xFract="0.7470"
                           y3="0.02142"
                           yFract="0.00253791"
                           z3="8.63161"
                           zFract="0.3884613"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19918"
                           xFract="0.49753318"
                           y3="2.12983"
                           yFract="0.25234953"
                           z3="4.23206"
                           zFract="0.19046175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30644"
                           xFract="0.74720853"
                           y3="4.20046"
                           yFract="0.49768483"
                           z3="8.6148"
                           zFract="0.38770477"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13682"
                           xFract="0.25317773"
                           y3="2.1147"
                           yFract="0.25055687"
                           z3="6.3108"
                           zFract="0.2840144"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.4030"
                           xFract="0.99561611"
                           y3="6.33149"
                           yFract="0.75017654"
                           z3="8.47571"
                           zFract="0.38144509"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20425"
                           xFract="0.49813389"
                           y3="6.32907"
                           yFract="0.74988981"
                           z3="4.20499"
                           zFract="0.18924347"/>
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                           id="a35"
                           x3="2.13387"
                           xFract="0.2528282"
                           y3="0.01963"
                           yFract="0.00232583"
                           z3="8.46599"
                           zFract="0.38100765"/>
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                           id="a36"
                           x3="2.12997"
                           xFract="0.25236611"
                           y3="4.20018"
                           yFract="0.49765166"
                           z3="8.49342"
                           zFract="0.38224212"/>
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                           id="a37"
                           x3="8.38793"
                           xFract="0.99383057"
                           y3="4.23628"
                           yFract="0.50192891"
                           z3="6.37397"
                           zFract="0.28685734"/>
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                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32602"
                           xFract="0.74952844"
                           y3="0.02136"
                           yFract="0.00253081"
                           z3="4.19254"
                           zFract="0.18868317"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.38589"
                           xFract="0.99358886"
                           y3="8.42635"
                           yFract="0.9983827"
                           z3="6.36628"
                           zFract="0.28651125"/>
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                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="8.43387"
                           xFract="0.9992737"
                           y3="2.13054"
                           yFract="0.25243365"
                           z3="6.34166"
                           zFract="0.28540324"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a54" 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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.25326"
                           xFract="0.50394076"
                           y3="6.33345"
                           yFract="0.75040877"
                           z3="8.43647"
                           zFract="0.37967912"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.13404"
                           xFract="0.25284834"
                           y3="6.32558"
                           yFract="0.7494763"
                           z3="6.35014"
                           zFract="0.28578488"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00044"
                           xFract="0.00005213"
                           y3="6.32479"
                           yFract="0.7493827"
                           z3="4.23416"
                           zFract="0.19055626"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.4181"
                           xFract="0.99740521"
                           y3="2.11065"
                           yFract="0.25007701"
                           z3="8.41849"
                           zFract="0.37886994"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24909"
                           xFract="0.50344668"
                           y3="2.10629"
                           yFract="0.24956043"
                           z3="8.46495"
                           zFract="0.38096085"/>
                     <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="2.09215"
                           xFract="0.24788507"
                           y3="8.41186"
                           yFract="0.99666588"
                           z3="4.23107"
                           zFract="0.19041719"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0009"
                           xFract="-0.00010664"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="4.19379"
                           zFract="0.18873942"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.24293"
                           xFract="0.50271682"
                           y3="8.4323"
                           yFract="0.99908768"
                           z3="6.33961"
                           zFract="0.28531098"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32161"
                           xFract="0.74900592"
                           y3="4.22651"
                           yFract="0.50077133"
                           z3="4.17187"
                           zFract="0.18775293"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3175"
                           xFract="0.74851896"
                           y3="2.11525"
                           yFract="0.25062204"
                           z3="6.3524"
                           zFract="0.28588659"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23974"
                           xFract="0.50233886"
                           y3="4.22659"
                           yFract="0.50078081"
                           z3="6.35298"
                           zFract="0.28591269"/>
                     <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="2.13834"
                           xFract="0.25335782"
                           y3="4.19297"
                           yFract="0.49679739"
                           z3="4.20143"
                           zFract="0.18908326"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31759"
                           xFract="0.74852962"
                           y3="6.31942"
                           yFract="0.74874645"
                           z3="6.33064"
                           zFract="0.28490729"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30895"
                           xFract="0.74750592"
                           y3="0.01894"
                           yFract="0.00224408"
                           z3="8.63374"
                           zFract="0.38855716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1993"
                           xFract="0.49754739"
                           y3="2.12983"
                           yFract="0.25234953"
                           z3="4.2293"
                           zFract="0.19033753"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30947"
                           xFract="0.74756754"
                           y3="4.20329"
                           yFract="0.49802014"
                           z3="8.62002"
                           zFract="0.38793969"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13071"
                           xFract="0.25245379"
                           y3="2.11145"
                           yFract="0.2501718"
                           z3="6.31833"
                           zFract="0.28435329"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.40134"
                           xFract="0.99541943"
                           y3="6.33238"
                           yFract="0.75028199"
                           z3="8.48202"
                           zFract="0.38172907"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20225"
                           xFract="0.49789692"
                           y3="6.32742"
                           yFract="0.74969431"
                           z3="4.20599"
                           zFract="0.18928848"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1324"
                           xFract="0.25265403"
                           y3="0.01786"
                           yFract="0.00211611"
                           z3="8.46739"
                           zFract="0.38107066"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12906"
                           xFract="0.25225829"
                           y3="4.20146"
                           yFract="0.49780332"
                           z3="8.49577"
                           zFract="0.38234788"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38569"
                           xFract="0.99356517"
                           y3="4.23133"
                           yFract="0.50134242"
                           z3="6.38212"
                           zFract="0.28722412"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32532"
                           xFract="0.7494455"
                           y3="0.02233"
                           yFract="0.00264573"
                           z3="4.19734"
                           zFract="0.18889919"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.38792"
                           xFract="0.99382938"
                           y3="8.42947"
                           yFract="0.99875237"
                           z3="6.37097"
                           zFract="0.28672232"/>
                     <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="8.42505"
                           xFract="0.99822867"
                           y3="2.13076"
                           yFract="0.25245972"
                           z3="6.34534"
                           zFract="0.28556886"/>
                     <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="2.13472"
                           xFract="0.25292891"
                           y3="8.39369"
                           yFract="0.99451303"
                           z3="6.33483"
                           zFract="0.28509586"/>
                     <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="0.02899"
                           xFract="0.00343483"
                           y3="8.43729"
                           yFract="0.99967891"
                           z3="4.21291"
                           zFract="0.18959991"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.40451"
                           xFract="0.99579502"
                           y3="0.00174"
                           yFract="0.00020616"
                           z3="8.52056"
                           zFract="0.38346355"/>
                     <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="2.04581"
                           xFract="0.24239455"
                           y3="2.03412"
                           yFract="0.24100948"
                           z3="4.19763"
                           zFract="0.18891224"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09783"
                           xFract="0.24855806"
                           y3="2.11574"
                           yFract="0.25068009"
                           z3="8.50472"
                           zFract="0.38275068"/>
                     <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="4.23841"
                           xFract="0.50218128"
                           y3="2.11364"
                           yFract="0.25043128"
                           z3="6.36902"
                           zFract="0.28663456"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.30498"
                           xFract="0.74703555"
                           y3="8.40416"
                           yFract="0.99575355"
                           z3="6.24474"
                           zFract="0.2810414"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49363389"
                           y3="8.38705"
                           yFract="0.9937263"
                           z3="4.21746"
                           zFract="0.18980468"/>
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                           xFract="0.50421919"
                           y3="8.43892"
                           yFract="0.99987204"
                           z3="8.47743"
                           zFract="0.3815225"/>
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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="0.75706517"
                           y3="2.15446"
                           yFract="0.25526777"
                           z3="4.25655"
                           zFract="0.19156391"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34107"
                           xFract="0.75131161"
                           y3="2.11087"
                           yFract="0.25010308"
                           z3="8.47264"
                           zFract="0.38130693"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.16768"
                           xFract="0.0198673"
                           y3="6.31472"
                           yFract="0.74818957"
                           z3="6.30598"
                           zFract="0.28379748"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1185"
                           xFract="0.25100711"
                           y3="4.26375"
                           yFract="0.50518365"
                           z3="6.31927"
                           zFract="0.28439559"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="8.43419"
                           xFract="0.99931161"
                           y3="4.23524"
                           yFract="0.50180569"
                           z3="4.07202"
                           zFract="0.18325923"/>
                     <atom elementType="O"
                           id="a67"
                           x3="8.40932"
                           xFract="0.99636493"
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
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                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.25389"
                           xFract="0.5040154"
                           y3="6.33249"
                           yFract="0.75029502"
                           z3="8.44046"
                           zFract="0.37985869"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12723"
                           xFract="0.25204147"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="6.35228"
                           zFract="0.28588119"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00031"
                           xFract="0.00003673"
                           y3="6.32288"
                           yFract="0.7491564"
                           z3="4.23712"
                           zFract="0.19068947"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41778"
                           xFract="0.9973673"
                           y3="2.11087"
                           yFract="0.25010308"
                           z3="8.4234"
                           zFract="0.37909091"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.24761"
                           xFract="0.50327133"
                           y3="2.10654"
                           yFract="0.24959005"
                           z3="8.46489"
                           zFract="0.38095815"/>
                     <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"
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                           x3="2.09062"
                           xFract="0.24770379"
                           y3="8.41129"
                           yFract="0.99659834"
                           z3="4.23511"
                           zFract="0.19059901"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00138"
                           xFract="-0.00016351"
                           y3="2.10966"
                           yFract="0.24995972"
                           z3="4.1971"
                           zFract="0.18888839"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.24144"
                           xFract="0.50254028"
                           y3="8.43409"
                           yFract="0.99929976"
                           z3="6.34498"
                           zFract="0.28555266"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32242"
                           xFract="0.7491019"
                           y3="4.2280"
                           yFract="0.50094787"
                           z3="4.17788"
                           zFract="0.1880234"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31909"
                           xFract="0.74870735"
                           y3="2.11579"
                           yFract="0.25068602"
                           z3="6.3581"
                           zFract="0.28614311"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24045"
                           xFract="0.50242299"
                           y3="4.22533"
                           yFract="0.50063152"
                           z3="6.35602"
                           zFract="0.2860495"/>
                     <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="2.13542"
                           xFract="0.25301185"
                           y3="4.19626"
                           yFract="0.4971872"
                           z3="4.20309"
                           zFract="0.18915797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74876066"
                           y3="6.32133"
                           yFract="0.74897275"
                           z3="6.33207"
                           zFract="0.28497165"/>
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                           id="a27"
                           x3="6.31131"
                           xFract="0.74778555"
                           y3="0.01729"
                           yFract="0.00204858"
                           z3="8.63586"
                           zFract="0.38865257"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19906"
                           xFract="0.49751896"
                           y3="2.13006"
                           yFract="0.25237678"
                           z3="4.22844"
                           zFract="0.19029883"/>
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                           id="a30"
                           x3="6.31092"
                           xFract="0.74773934"
                           y3="4.20528"
                           yFract="0.49825592"
                           z3="8.62615"
                           zFract="0.38821557"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12862"
                           xFract="0.25220616"
                           y3="2.11124"
                           yFract="0.25014692"
                           z3="6.32327"
                           zFract="0.28457561"/>
                     <atom elementType="Zn"
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                           x3="8.40066"
                           xFract="0.99533886"
                           y3="6.33261"
                           yFract="0.75030924"
                           z3="8.48542"
                           zFract="0.38188209"/>
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                           x3="4.20179"
                           xFract="0.49784242"
                           y3="6.32722"
                           yFract="0.74967062"
                           z3="4.20479"
                           zFract="0.18923447"/>
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                           x3="2.13128"
                           xFract="0.25252133"
                           y3="0.01595"
                           yFract="0.00188981"
                           z3="8.47065"
                           zFract="0.38121737"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
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                     <bond atomRefs2="a22 a69" order="S"/>
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                     <bond atomRefs2="a23 a73" order="S"/>
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                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a80" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a40 a54" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.25527"
                           xFract="0.50417891"
                           y3="6.33116"
                           yFract="0.75013744"
                           z3="8.44651"
                           zFract="0.38013096"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12126"
                           xFract="0.25133412"
                           y3="6.31926"
                           yFract="0.74872749"
                           z3="6.35752"
                           zFract="0.28611701"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00015"
                           xFract="-0.00001777"
                           y3="6.32086"
                           yFract="0.74891706"
                           z3="4.2422"
                           zFract="0.19091809"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41647"
                           xFract="0.99721209"
                           y3="2.11179"
                           yFract="0.25021209"
                           z3="8.4344"
                           zFract="0.37958596"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24645"
                           xFract="0.50313389"
                           y3="2.10697"
                           yFract="0.249641"
                           z3="8.46618"
                           zFract="0.3810162"/>
                     <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="2.08861"
                           xFract="0.24746564"
                           y3="8.41266"
                           yFract="0.99676066"
                           z3="4.23983"
                           zFract="0.19081143"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="0.0003"
                           xFract="0.00003555"
                           y3="2.10881"
                           yFract="0.249859"
                           z3="4.20144"
                           zFract="0.18908371"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.24088"
                           xFract="0.50247393"
                           y3="8.43615"
                           yFract="0.99954384"
                           z3="6.35345"
                           zFract="0.28593384"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32282"
                           xFract="0.74914929"
                           y3="4.23046"
                           yFract="0.50123934"
                           z3="4.17938"
                           zFract="0.18809091"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31801"
                           xFract="0.74857938"
                           y3="2.11583"
                           yFract="0.25069076"
                           z3="6.36859"
                           zFract="0.28661521"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23942"
                           xFract="0.50230095"
                           y3="4.22434"
                           yFract="0.50051422"
                           z3="6.36228"
                           zFract="0.28633123"/>
                     <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="2.13213"
                           xFract="0.25262204"
                           y3="4.19917"
                           yFract="0.49753199"
                           z3="4.20937"
                           zFract="0.18944059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32122"
                           xFract="0.74895972"
                           y3="6.32592"
                           yFract="0.74951659"
                           z3="6.33564"
                           zFract="0.28513231"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.31184"
                           xFract="0.74784834"
                           y3="0.01563"
                           yFract="0.0018519"
                           z3="8.64154"
                           zFract="0.38890819"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.1981"
                           xFract="0.49740521"
                           y3="2.13112"
                           yFract="0.25250237"
                           z3="4.22938"
                           zFract="0.19034113"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31075"
                           xFract="0.74771919"
                           y3="4.20787"
                           yFract="0.4985628"
                           z3="8.63978"
                           zFract="0.38882898"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12764"
                           xFract="0.25209005"
                           y3="2.11242"
                           yFract="0.25028673"
                           z3="6.32977"
                           zFract="0.28486814"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.39953"
                           xFract="0.99520498"
                           y3="6.33279"
                           yFract="0.75033057"
                           z3="8.49321"
                           zFract="0.38223267"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2019"
                           xFract="0.49785545"
                           y3="6.32867"
                           yFract="0.74984242"
                           z3="4.20514"
                           zFract="0.18925023"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13067"
                           xFract="0.25244905"
                           y3="0.01247"
                           yFract="0.00147749"
                           z3="8.47861"
                           zFract="0.38157561"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12851"
                           xFract="0.25219313"
                           y3="4.20601"
                           yFract="0.49834242"
                           z3="8.50235"
                           zFract="0.38264401"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.3919"
                           xFract="0.99430095"
                           y3="4.23539"
                           yFract="0.50182346"
                           z3="6.40404"
                           zFract="0.28821062"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32087"
                           xFract="0.74891825"
                           y3="0.02256"
                           yFract="0.00267299"
                           z3="4.2080"
                           zFract="0.18937894"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.38641"
                           xFract="0.99365047"
                           y3="8.42526"
                           yFract="0.99825355"
                           z3="6.38231"
                           zFract="0.28723267"/>
                     <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="8.41062"
                           xFract="0.99651896"
                           y3="2.12983"
                           yFract="0.25234953"
                           z3="6.35405"
                           zFract="0.28596085"/>
                     <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="2.13385"
                           xFract="0.25282583"
                           y3="8.39454"
                           yFract="0.99461374"
                           z3="6.34774"
                           zFract="0.28567687"/>
                     <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="0.02388"
                           xFract="0.00282938"
                           y3="8.43968"
                           yFract="0.99996209"
                           z3="4.23645"
                           zFract="0.19065932"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.4010"
                           xFract="0.99537915"
                           y3="0.00224"
                           yFract="0.0002654"
                           z3="8.52659"
                           zFract="0.38373492"/>
                     <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="2.0521"
                           xFract="0.24313981"
                           y3="2.03148"
                           yFract="0.24069668"
                           z3="4.20641"
                           zFract="0.18930738"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0941"
                           xFract="0.24811611"
                           y3="2.11265"
                           yFract="0.25031398"
                           z3="8.5041"
                           zFract="0.38272277"/>
                     <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="4.24793"
                           xFract="0.50330924"
                           y3="2.1130"
                           yFract="0.25035545"
                           z3="6.37242"
                           zFract="0.28678758"/>
                     <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="6.29957"
                           xFract="0.74639455"
                           y3="8.37611"
                           yFract="0.99243009"
                           z3="6.25883"
                           zFract="0.28167552"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.16518"
                           xFract="0.49350474"
                           y3="8.39032"
                           yFract="0.99411374"
                           z3="4.22907"
                           zFract="0.19032718"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.25565"
                           xFract="0.50422393"
                           y3="8.43959"
                           yFract="0.99995142"
                           z3="8.48435"
                           zFract="0.38183393"/>
                     <atom elementType="O"
                           id="a58"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.37942"
                           xFract="0.75585545"
                           y3="2.15629"
                           yFract="0.2554846"
                           z3="4.27202"
                           zFract="0.19226013"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34558"
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                     <bond atomRefs2="a33 a80" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.2497891"
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                           y3="0.0000"
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                           yFract="0.25063863"
                           z3="6.3723"
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                           y3="4.22461"
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                           z3="6.36483"
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                           yFract="0.74977014"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.33189"
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                           zFract="0.2864667"/>
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                           zFract="0.09495005"/>
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                           yFract="0.7491019"
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                           zFract="0.19110261"/>
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.99712441"
                           y3="2.11225"
                           yFract="0.25026659"
                           z3="8.44303"
                           zFract="0.37997435"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
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                           yFract="0.24956991"
                           z3="8.47261"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24740403"
                           y3="8.41456"
                           yFract="0.99698578"
                           z3="4.24352"
                           zFract="0.1909775"/>
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                           xFract="0.00000474"
                           y3="2.10799"
                           yFract="0.24976185"
                           z3="4.20531"
                           zFract="0.18925788"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
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                           y3="4.22657"
                           yFract="0.50077844"
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                           z3="0.0000"
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                           xFract="0.7500"
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                           z3="2.10979"
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                           yFract="0.25020261"
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                           z3="8.50349"
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                     <bond atomRefs2="a26 a80" order="S"/>
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                     <bond atomRefs2="a30 a60" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.25851"
                           xFract="0.5045628"
                           y3="6.33296"
                           yFract="0.75035071"
                           z3="8.45302"
                           zFract="0.38042394"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.12817"
                           xFract="0.25215284"
                           y3="6.32486"
                           yFract="0.749391"
                           z3="6.3710"
                           zFract="0.28672367"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00102"
                           xFract="0.00012085"
                           y3="6.32411"
                           yFract="0.74930213"
                           z3="4.24896"
                           zFract="0.19122232"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.4158"
                           xFract="0.9971327"
                           y3="2.11215"
                           yFract="0.25025474"
                           z3="8.44712"
                           zFract="0.38015842"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24663"
                           xFract="0.50315521"
                           y3="2.10557"
                           yFract="0.24947512"
                           z3="8.47834"
                           zFract="0.38156346"/>
                     <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="2.0879"
                           xFract="0.24738152"
                           y3="8.41486"
                           yFract="0.99702133"
                           z3="4.24708"
                           zFract="0.19113771"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00221"
                           xFract="-0.00026185"
                           y3="2.10775"
                           yFract="0.24973341"
                           z3="4.20871"
                           zFract="0.18941089"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23589"
                           xFract="0.5018827"
                           y3="8.43297"
                           yFract="0.99916706"
                           z3="6.36118"
                           zFract="0.28628173"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="4.22998"
                           yFract="0.50118246"
                           z3="4.17983"
                           zFract="0.18811116"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3155"
                           xFract="0.74828199"
                           y3="2.11937"
                           yFract="0.25111019"
                           z3="6.37866"
                           zFract="0.28706841"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24031"
                           xFract="0.5024064"
                           y3="4.22867"
                           yFract="0.50102725"
                           z3="6.37167"
                           zFract="0.28675383"/>
                     <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="2.13358"
                           xFract="0.25279384"
                           y3="4.1938"
                           yFract="0.49689573"
                           z3="4.22041"
                           zFract="0.18993744"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31747"
                           xFract="0.7485154"
                           y3="6.32295"
                           yFract="0.74916469"
                           z3="6.34608"
                           zFract="0.28560216"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3048"
                           xFract="0.74701422"
                           y3="0.01722"
                           yFract="0.00204028"
                           z3="8.65787"
                           zFract="0.38964311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19575"
                           xFract="0.49712678"
                           y3="2.1343"
                           yFract="0.25287915"
                           z3="4.23844"
                           zFract="0.19074887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30701"
                           xFract="0.74727607"
                           y3="4.2087"
                           yFract="0.49866114"
                           z3="8.6616"
                           zFract="0.38981098"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12834"
                           xFract="0.25217299"
                           y3="2.10969"
                           yFract="0.24996327"
                           z3="6.3361"
                           zFract="0.28515302"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.3981"
                           xFract="0.99503555"
                           y3="6.33378"
                           yFract="0.75044787"
                           z3="8.5108"
                           zFract="0.3830243"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20249"
                           xFract="0.49792536"
                           y3="6.32989"
                           yFract="0.74998697"
                           z3="4.21286"
                           zFract="0.18959766"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13213"
                           xFract="0.25262204"
                           y3="0.01097"
                           yFract="0.00129976"
                           z3="8.49181"
                           zFract="0.38216967"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13193"
                           xFract="0.25259834"
                           y3="4.20327"
                           yFract="0.49801777"
                           z3="8.52055"
                           zFract="0.3834631"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38777"
                           xFract="0.99381161"
                           y3="4.23391"
                           yFract="0.5016481"
                           z3="6.41996"
                           zFract="0.28892709"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31817"
                           xFract="0.74859834"
                           y3="0.02585"
                           yFract="0.0030628"
                           z3="4.2106"
                           zFract="0.18949595"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.38722"
                           xFract="0.99374645"
                           y3="8.42589"
                           yFract="0.9983282"
                           z3="6.39377"
                           zFract="0.28774842"/>
                     <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="8.40902"
                           xFract="0.99632938"
                           y3="2.13364"
                           yFract="0.25280095"
                           z3="6.37082"
                           zFract="0.28671557"/>
                     <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="2.13538"
                           xFract="0.25300711"
                           y3="8.39521"
                           yFract="0.99469313"
                           z3="6.36457"
                           zFract="0.28643429"/>
                     <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="0.01887"
                           xFract="0.00223578"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="4.24258"
                           zFract="0.19093519"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.40068"
                           xFract="0.99534123"
                           y3="0.00094"
                           yFract="0.00011137"
                           z3="8.54135"
                           zFract="0.38439919"/>
                     <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="2.0430"
                           xFract="0.24206161"
                           y3="2.03175"
                           yFract="0.24072867"
                           z3="4.22107"
                           zFract="0.18996715"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09071"
                           xFract="0.24771445"
                           y3="2.11194"
                           yFract="0.25022986"
                           z3="8.51105"
                           zFract="0.38303555"/>
                     <atom elementType="O"
                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.24681"
                           xFract="0.50317654"
                           y3="2.11357"
                           yFract="0.25042299"
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                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.26093"
                           xFract="0.50484953"
                           y3="6.33394"
                           yFract="0.75046682"
                           z3="8.46564"
                           zFract="0.3809919"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11286"
                           xFract="0.25033886"
                           y3="6.32215"
                           yFract="0.74906991"
                           z3="6.38478"
                           zFract="0.28734383"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.00168"
                           xFract="0.00019905"
                           y3="6.32579"
                           yFract="0.74950118"
                           z3="4.25618"
                           zFract="0.19154725"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41591"
                           xFract="0.99714573"
                           y3="2.11222"
                           yFract="0.25026303"
                           z3="8.4590"
                           zFract="0.38069307"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24599"
                           xFract="0.50307938"
                           y3="2.10408"
                           yFract="0.24929858"
                           z3="8.49409"
                           zFract="0.38227228"/>
                     <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="2.0868"
                           xFract="0.24725118"
                           y3="8.41333"
                           yFract="0.99684005"
                           z3="4.25153"
                           zFract="0.19133798"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.0079"
                           xFract="-0.00093602"
                           y3="2.1086"
                           yFract="0.24983412"
                           z3="4.21357"
                           zFract="0.18962961"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23614"
                           xFract="0.50191232"
                           y3="8.43201"
                           yFract="0.99905332"
                           z3="6.3685"
                           zFract="0.28661116"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31927"
                           xFract="0.74872867"
                           y3="4.23163"
                           yFract="0.50137796"
                           z3="4.18831"
                           zFract="0.1884928"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31435"
                           xFract="0.74814573"
                           y3="2.12066"
                           yFract="0.25126303"
                           z3="6.38945"
                           zFract="0.28755401"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23845"
                           xFract="0.50218602"
                           y3="4.2294"
                           yFract="0.50111374"
                           z3="6.38447"
                           zFract="0.28732988"/>
                     <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="2.13344"
                           xFract="0.25277725"
                           y3="4.19178"
                           yFract="0.4966564"
                           z3="4.22814"
                           zFract="0.19028533"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31686"
                           xFract="0.74844313"
                           y3="6.32331"
                           yFract="0.74920735"
                           z3="6.35758"
                           zFract="0.28611971"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30372"
                           xFract="0.74688626"
                           y3="0.01823"
                           yFract="0.00215995"
                           z3="8.67471"
                           zFract="0.39040099"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19289"
                           xFract="0.49678791"
                           y3="2.13702"
                           yFract="0.25320142"
                           z3="4.24698"
                           zFract="0.19113321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30878"
                           xFract="0.74748578"
                           y3="4.20942"
                           yFract="0.49874645"
                           z3="8.68207"
                           zFract="0.39073222"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12859"
                           xFract="0.25220261"
                           y3="2.11123"
                           yFract="0.25014573"
                           z3="6.34681"
                           zFract="0.28563501"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.39723"
                           xFract="0.99493246"
                           y3="6.33384"
                           yFract="0.75045498"
                           z3="8.52675"
                           zFract="0.38374212"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2018"
                           xFract="0.4978436"
                           y3="6.32834"
                           yFract="0.74980332"
                           z3="4.21607"
                           zFract="0.18974212"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13191"
                           xFract="0.25259597"
                           y3="0.01254"
                           yFract="0.00148578"
                           z3="8.5081"
                           zFract="0.38290279"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13347"
                           xFract="0.25278081"
                           y3="4.20037"
                           yFract="0.49767417"
                           z3="8.53726"
                           zFract="0.38421512"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38636"
                           xFract="0.99364455"
                           y3="4.23435"
                           yFract="0.50170024"
                           z3="6.43637"
                           zFract="0.28966562"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31879"
                           xFract="0.7486718"
                           y3="0.02691"
                           yFract="0.00318839"
                           z3="4.2170"
                           zFract="0.18978398"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.38503"
                           xFract="0.99348697"
                           y3="8.42345"
                           yFract="0.9980391"
                           z3="6.4049"
                           zFract="0.28824932"/>
                     <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="8.40795"
                           xFract="0.99620261"
                           y3="2.13697"
                           yFract="0.2531955"
                           z3="6.3828"
                           zFract="0.28725473"/>
                     <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="2.13683"
                           xFract="0.25317891"
                           y3="8.3941"
                           yFract="0.99456161"
                           z3="6.36893"
                           zFract="0.28663051"/>
                     <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="0.01793"
                           xFract="0.00212441"
                           y3="-0.00043"
                           yFract="-0.00005095"
                           z3="4.24774"
                           zFract="0.19116742"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.39605"
                           xFract="0.99479265"
                           y3="0.00306"
                           yFract="0.00036256"
                           z3="8.55393"
                           zFract="0.38496535"/>
                     <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="2.03867"
                           xFract="0.24154858"
                           y3="2.02895"
                           yFract="0.24039692"
                           z3="4.2252"
                           zFract="0.19015302"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08908"
                           xFract="0.24752133"
                           y3="2.11324"
                           yFract="0.25038389"
                           z3="8.52265"
                           zFract="0.38355761"/>
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                           id="a51"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.24633"
                           xFract="0.50311967"
                           y3="2.11399"
                           yFract="0.25047275"
                           z3="6.4046"
                           zFract="0.28823582"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74564929"
                           y3="8.36098"
                           yFract="0.99063744"
                           z3="6.27778"
                           zFract="0.28252835"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49370379"
                           y3="8.38527"
                           yFract="0.9935154"
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                           xFract="0.50425"
                           y3="0.00041"
                           yFract="0.00004858"
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                           zFract="0.38323087"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75668483"
                           y3="2.15987"
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                           xFract="0.75113626"
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                           yFract="0.25110308"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.02329621"
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                           yFract="0.74733175"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.11885"
                           xFract="0.25104858"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00040521"
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                           yFract="0.50163033"
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                           zFract="0.18340279"/>
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                           xFract="0.9947109"
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                           xFract="0.2500"
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                           xFract="0.24384005"
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                           xFract="0.2509064"
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                           z3="8.4840"
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                           xFract="0.5000"
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                           xFract="0.7500"
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                     <bond atomRefs2="a30 a60" order="S"/>
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                     <bond atomRefs2="a30 a80" order="S"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.26094"
                           xFract="0.50485071"
                           y3="6.33384"
                           yFract="0.75045498"
                           z3="8.47249"
                           zFract="0.38130018"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11648"
                           xFract="0.25076777"
                           y3="6.31937"
                           yFract="0.74874052"
                           z3="6.38991"
                           zFract="0.28757471"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="0.0009"
                           xFract="0.00010664"
                           y3="6.32517"
                           yFract="0.74942773"
                           z3="4.25799"
                           zFract="0.19162871"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.4150"
                           xFract="0.99703791"
                           y3="2.11221"
                           yFract="0.25026185"
                           z3="8.46503"
                           zFract="0.38096445"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24627"
                           xFract="0.50311256"
                           y3="2.10371"
                           yFract="0.24925474"
                           z3="8.50055"
                           zFract="0.38256301"/>
                     <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="2.08629"
                           xFract="0.24719076"
                           y3="8.41295"
                           yFract="0.99679502"
                           z3="4.25272"
                           zFract="0.19139154"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00788"
                           xFract="-0.00093365"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="4.21446"
                           zFract="0.18966967"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2372"
                           xFract="0.50203791"
                           y3="8.43171"
                           yFract="0.99901777"
                           z3="6.37236"
                           zFract="0.28678488"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31928"
                           xFract="0.74872986"
                           y3="4.23285"
                           yFract="0.50152251"
                           z3="4.18936"
                           zFract="0.18854005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31361"
                           xFract="0.74805806"
                           y3="2.12038"
                           yFract="0.25122986"
                           z3="6.39485"
                           zFract="0.28779703"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23712"
                           xFract="0.50202844"
                           y3="4.22981"
                           yFract="0.50116232"
                           z3="6.39107"
                           zFract="0.28762691"/>
                     <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="2.13293"
                           xFract="0.25271682"
                           y3="4.19247"
                           yFract="0.49673815"
                           z3="4.23051"
                           zFract="0.19039199"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31648"
                           xFract="0.7483981"
                           y3="6.32437"
                           yFract="0.74933294"
                           z3="6.36229"
                           zFract="0.28633168"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30429"
                           xFract="0.74695379"
                           y3="0.01824"
                           yFract="0.00216114"
                           z3="8.68205"
                           zFract="0.39073132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.19162"
                           xFract="0.49663744"
                           y3="2.13796"
                           yFract="0.2533128"
                           z3="4.24958"
                           zFract="0.19125023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30962"
                           xFract="0.74758531"
                           y3="4.20968"
                           yFract="0.49877725"
                           z3="8.69112"
                           zFract="0.39113951"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12835"
                           xFract="0.25217417"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="6.35142"
                           zFract="0.28584248"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.3964"
                           xFract="0.99483412"
                           y3="6.33353"
                           yFract="0.75041825"
                           z3="8.5338"
                           zFract="0.38405941"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20089"
                           xFract="0.49773578"
                           y3="6.32849"
                           yFract="0.74982109"
                           z3="4.21737"
                           zFract="0.18980063"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13176"
                           xFract="0.2525782"
                           y3="0.01308"
                           yFract="0.00154976"
                           z3="8.51432"
                           zFract="0.38318272"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1339"
                           xFract="0.25283175"
                           y3="4.20073"
                           yFract="0.49771682"
                           z3="8.54348"
                           zFract="0.38449505"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38607"
                           xFract="0.99361019"
                           y3="4.23505"
                           yFract="0.50178318"
                           z3="6.44498"
                           zFract="0.29005311"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31891"
                           xFract="0.74868602"
                           y3="0.02611"
                           yFract="0.0030936"
                           z3="4.21984"
                           zFract="0.18991179"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.38313"
                           xFract="0.99326185"
                           y3="8.42266"
                           yFract="0.9979455"
                           z3="6.40897"
                           zFract="0.28843249"/>
                     <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="8.40773"
                           xFract="0.99617654"
                           y3="2.13778"
                           yFract="0.25329147"
                           z3="6.38668"
                           zFract="0.28742934"/>
                     <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"
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                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="4.26032"
                           xFract="0.50477725"
                           y3="6.33364"
                           yFract="0.75043128"
                           z3="8.49172"
                           zFract="0.38216562"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11887"
                           xFract="0.25105095"
                           y3="6.31849"
                           yFract="0.74863626"
                           z3="6.40069"
                           zFract="0.28805986"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00116"
                           xFract="-0.00013744"
                           y3="6.32307"
                           yFract="0.74917891"
                           z3="4.26216"
                           zFract="0.19181638"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.41249"
                           xFract="0.99674052"
                           y3="2.11169"
                           yFract="0.25020024"
                           z3="8.48064"
                           zFract="0.38166697"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24726"
                           xFract="0.50322986"
                           y3="2.10309"
                           yFract="0.24918128"
                           z3="8.51582"
                           zFract="0.38325023"/>
                     <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="2.08455"
                           xFract="0.2469846"
                           y3="8.4121"
                           yFract="0.99669431"
                           z3="4.25743"
                           zFract="0.19160351"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00638"
                           xFract="-0.00075592"
                           y3="2.11039"
                           yFract="0.25004621"
                           z3="4.21727"
                           zFract="0.18979613"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23835"
                           xFract="0.50217417"
                           y3="8.4324"
                           yFract="0.99909953"
                           z3="6.38388"
                           zFract="0.28730333"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31971"
                           xFract="0.74878081"
                           y3="4.23493"
                           yFract="0.50176896"
                           z3="4.19092"
                           zFract="0.18861026"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31248"
                           xFract="0.74792417"
                           y3="2.1204"
                           yFract="0.25123223"
                           z3="6.40717"
                           zFract="0.28835149"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23667"
                           xFract="0.50197512"
                           y3="4.23043"
                           yFract="0.50123578"
                           z3="6.40771"
                           zFract="0.28837579"/>
                     <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="2.13121"
                           xFract="0.25251303"
                           y3="4.19511"
                           yFract="0.49705095"
                           z3="4.23527"
                           zFract="0.19060621"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31571"
                           xFract="0.74830687"
                           y3="6.3250"
                           yFract="0.74940758"
                           z3="6.3745"
                           zFract="0.28688119"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.30534"
                           xFract="0.7470782"
                           y3="0.01743"
                           yFract="0.00206517"
                           z3="8.70118"
                           zFract="0.39159226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18909"
                           xFract="0.49633768"
                           y3="2.14015"
                           yFract="0.25357227"
                           z3="4.25525"
                           zFract="0.1915054"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31038"
                           xFract="0.74767536"
                           y3="4.21057"
                           yFract="0.4988827"
                           z3="8.71398"
                           zFract="0.39216832"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12642"
                           xFract="0.2519455"
                           y3="2.1139"
                           yFract="0.25046209"
                           z3="6.36274"
                           zFract="0.28635194"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="8.39416"
                           xFract="0.99456872"
                           y3="6.3334"
                           yFract="0.75040284"
                           z3="8.55111"
                           zFract="0.38483843"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.19873"
                           xFract="0.49747986"
                           y3="6.32954"
                           yFract="0.7499455"
                           z3="4.22068"
                           zFract="0.18994959"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13082"
                           xFract="0.25246682"
                           y3="0.01366"
                           yFract="0.00161848"
                           z3="8.52704"
                           zFract="0.38375518"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13422"
                           xFract="0.25286967"
                           y3="4.20281"
                           yFract="0.49796327"
                           z3="8.5599"
                           zFract="0.38523402"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38351"
                           xFract="0.99330687"
                           y3="4.2371"
                           yFract="0.50202607"
                           z3="6.46846"
                           zFract="0.29110981"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31932"
                           xFract="0.7487346"
                           y3="0.02407"
                           yFract="0.0028519"
                           z3="4.22544"
                           zFract="0.19016382"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="8.38034"
                           xFract="0.99293128"
                           y3="8.4214"
                           yFract="0.99779621"
                           z3="6.41831"
                           zFract="0.28885284"/>
                     <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="8.40886"
                           xFract="0.99631043"
                           y3="2.13948"
                           yFract="0.25349289"
                           z3="6.39633"
                           zFract="0.28786364"/>
                     <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="2.1294"
                           xFract="0.25229858"
                           y3="8.39274"
                           yFract="0.99440047"
                           z3="6.38188"
                           zFract="0.28721332"/>
                     <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="0.01853"
                           xFract="0.0021955"
                           y3="-0.00054"
                           yFract="-0.00006398"
                           z3="4.26148"
                           zFract="0.19178578"/>
                     <atom elementType="O"
                           id="a47"
                           x3="8.38915"
                           xFract="0.99397512"
                           y3="0.00722"
                           yFract="0.00085545"
                           z3="8.57021"
                           zFract="0.38569802"/>
                     <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="2.04101"
                           xFract="0.24182583"
                           y3="2.03097"
                           yFract="0.24063626"
                           z3="4.2282"
                           zFract="0.19028803"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0881"
                           xFract="0.24740521"
                           y3="2.11264"
                           yFract="0.2503128"
                           z3="8.54662"
                           zFract="0.38463636"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50262559"
                           y3="2.11449"
                           yFract="0.25053199"
                           z3="6.42323"
                           zFract="0.28907426"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74589218"
                           y3="8.3682"
                           yFract="0.99149289"
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                           zFract="0.28284158"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49351659"
                           y3="8.38929"
                           yFract="0.99399171"
                           z3="4.24481"
                           zFract="0.19103555"/>
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                           xFract="0.50396919"
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                           zFract="0.38416292"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.38083"
                           xFract="0.75602251"
                           y3="2.16166"
                           yFract="0.25612085"
                           z3="4.30027"
                           zFract="0.1935315"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33853"
                           xFract="0.75101066"
                           y3="2.1191"
                           yFract="0.2510782"
                           z3="8.52421"
                           zFract="0.38362781"/>
                     <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="0.17443"
                           xFract="0.02066706"
                           y3="6.30737"
                           yFract="0.74731872"
                           z3="6.34798"
                           zFract="0.28568767"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.11078"
                           xFract="0.25009242"
                           y3="4.2676"
                           yFract="0.50563981"
                           z3="6.39885"
                           zFract="0.28797705"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a66"
                           x3="0.00681"
                           xFract="0.00080687"
                           y3="4.23682"
                           yFract="0.50199289"
                           z3="4.07286"
                           zFract="0.18329703"/>
                     <atom elementType="O"
                           id="a67"
                           x3="8.3877"
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                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
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                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
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                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
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                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.25945"
                           xFract="0.50467417"
                           y3="6.33358"
                           yFract="0.75042417"
                           z3="8.50415"
                           zFract="0.38272502"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="2.11474"
                           xFract="0.25056161"
                           y3="6.32296"
                           yFract="0.74916588"
                           z3="6.40502"
                           zFract="0.28825473"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="-0.00241"
                           xFract="-0.00028555"
                           y3="6.32146"
                           yFract="0.74898815"
                           z3="4.26419"
                           zFract="0.19190774"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="8.4109"
                           xFract="0.99655213"
                           y3="2.1110"
                           yFract="0.25011848"
                           z3="8.48977"
                           zFract="0.38207786"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.24806"
                           xFract="0.50332464"
                           y3="2.10299"
                           yFract="0.24916943"
                           z3="8.52359"
                           zFract="0.38359991"/>
                     <atom elementType="Ni"
                           id="a10"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.08321"
                           xFract="0.24682583"
                           y3="8.4117"
                           yFract="0.99664692"
                           z3="4.26146"
                           zFract="0.19178488"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="-0.00439"
                           xFract="-0.00052014"
                           y3="2.11108"
                           yFract="0.25012796"
                           z3="4.2193"
                           zFract="0.18988749"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.23774"
                           xFract="0.5021019"
                           y3="8.43397"
                           yFract="0.99928555"
                           z3="6.3918"
                           zFract="0.28765977"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32028"
                           xFract="0.74884834"
                           y3="4.23531"
                           yFract="0.50181398"
                           z3="4.19091"
                           zFract="0.18860981"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31244"
                           xFract="0.74791943"
                           y3="2.12099"
                           yFract="0.25130213"
                           z3="6.41304"
                           zFract="0.28861566"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23875"
                           xFract="0.50222156"
                           y3="4.23044"
                           yFract="0.50123697"
                           z3="6.4171"
                           zFract="0.28879838"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="2.12986"
                           xFract="0.25235308"
                           y3="4.19734"
                           yFract="0.49731517"
                           z3="4.23696"
                           zFract="0.19068227"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="6.31544"
                           xFract="0.74827488"
                           y3="6.32369"
                           yFract="0.74925237"
                           z3="6.38166"
                           zFract="0.28720342"/>
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                           id="a27"
                           x3="6.30561"
                           xFract="0.74711019"
                           y3="0.01629"
                           yFract="0.00193009"
                           z3="8.71249"
                           zFract="0.39210126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.18823"
                           xFract="0.49623578"
                           y3="2.14123"
                           yFract="0.25370024"
                           z3="4.25769"
                           zFract="0.19161521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.30969"
                           xFract="0.7475936"
                           y3="4.21127"
                           yFract="0.49896564"
                           z3="8.7269"
                           zFract="0.39274977"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12425"
                           xFract="0.25168839"
                           y3="2.11319"
                           yFract="0.25037796"
                           z3="6.36884"
                           zFract="0.28662646"/>
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                           x3="8.3928"
                           xFract="0.99440758"
                           y3="6.33384"
                           yFract="0.75045498"
                           z3="8.56048"
                           zFract="0.38526013"/>
                     <atom elementType="Zn"
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                           xFract="0.49735071"
                           y3="6.33066"
                           yFract="0.7500782"
                           z3="4.22258"
                           zFract="0.1900351"/>
                     <atom elementType="Zn"
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                           x3="2.12984"
                           xFract="0.25235071"
                           y3="0.01335"
                           yFract="0.00158175"
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a66" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a48" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a43" order="S"/>
                     <bond atomRefs2="a13 a41" order="S"/>
                     <bond atomRefs2="a13 a63" order="S"/>
                     <bond atomRefs2="a13 a51" order="S"/>
                     <bond atomRefs2="a14 a75" order="S"/>
                     <bond atomRefs2="a14 a58" order="S"/>
                     <bond atomRefs2="a14 a51" order="S"/>
                     <bond atomRefs2="a14 a55" order="S"/>
                     <bond atomRefs2="a14 a48" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a15 a75" order="S"/>
                     <bond atomRefs2="a15 a71" order="S"/>
                     <bond atomRefs2="a15 a78" order="S"/>
                     <bond atomRefs2="a15 a68" order="S"/>
                     <bond atomRefs2="a16 a54" order="S"/>
                     <bond atomRefs2="a16 a56" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a17 a76" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a73" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a18 a55" order="S"/>
                     <bond atomRefs2="a18 a51" order="S"/>
                     <bond atomRefs2="a18 a53" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a19 a59" order="S"/>
                     <bond atomRefs2="a19 a37" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a74" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a76" order="S"/>
                     <bond atomRefs2="a20 a52" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a22 a49" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a66" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a69" order="S"/>
                     <bond atomRefs2="a22 a76" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a23 a73" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a63" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a41" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a26 a54" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a48" order="S"/>
                     <bond atomRefs2="a28 a41" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a52" order="S"/>
                     <bond atomRefs2="a29 a76" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a67" order="S"/>
                     <bond atomRefs2="a30 a80" order="S"/>
                     <bond atomRefs2="a30 a77" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a53" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a31 a51" order="S"/>
                     <bond atomRefs2="a31 a73" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a64" order="S"/>
                     <bond atomRefs2="a32 a52" order="S"/>
                     <bond atomRefs2="a33 a80" order="S"/>
                     <bond atomRefs2="a33 a67" order="S"/>
                     <bond atomRefs2="a34 a56" order="S"/>
                     <bond atomRefs2="a34 a72" order="S"/>
                     <bond atomRefs2="a34 a69" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a79" order="S"/>
                     <bond atomRefs2="a35 a50" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a67" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a40 a54" 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">0.010 0.008 0.001 0.005 0.003 0.005 0.012 0.001 0.013 0.009 0.000 0.003 0.002 -0.001 0.002 -0.001 -0.000 0.000 -0.001 -0.001 0.004 -0.004 0.003 0.002 0.002 0.004 -0.002 0.007 0.000 -0.002 0.005 0.002 0.019 0.004 -0.003 -0.003 -0.001 0.007 -0.001 -0.002 0.002 0.006 0.009 0.003 0.003 0.003 0.006 -0.002 0.005 0.008 -0.000 0.003 0.004 -0.002 0.003 0.002 0.010 -0.003 0.002 0.010 0.021 0.007 0.008 0.005 0.002 0.009 0.006 0.008 0.013 0.009 0.008 0.006 0.006 -0.002 -0.002 0.004 0.010 0.005 0.007 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.017 0.007 0.000 0.008 0.004 0.005 0.016 -0.005 0.023 0.007 0.002 0.006 0.003 -0.002 0.002 -0.001 0.001 -0.002 -0.001 -0.001 0.009 -0.003 0.003 0.002 0.002 0.004 -0.000 0.007 0.001 0.000 0.007 0.003 0.016 0.010 0.001 0.002 -0.001 0.004 -0.001 -0.002 -0.008 0.096 0.134 0.040 -0.054 0.029 0.059 -0.047 0.084 0.076 -0.025 0.115 0.032 -0.038 0.023 0.042 0.084 -0.064 0.042 0.107 0.207 0.043 0.163 0.072 -0.029 0.131 0.058 0.128 0.170 0.126 0.055 0.078 0.043 -0.035 -0.097 0.060 0.081 0.063 0.053 0.038</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.408 1.310 0.987 1.480 1.523 1.309 1.456 0.656 1.320 1.263 0.001 0.003 0.001 -0.001 0.000 -0.000 0.001 -0.002 -0.001 -0.001 -0.048 0.543 -0.443 -0.153 -0.387 -0.374 0.142 -0.451 0.435 0.110 0.008 0.005 0.008 0.020 0.002 0.004 0.001 -0.002 0.001 -0.003 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">1.435 1.325 0.987 1.493 1.530 1.318 1.484 0.652 1.356 1.279 0.004 0.011 0.005 -0.003 0.004 -0.001 0.002 -0.004 -0.003 -0.003 -0.036 0.537 -0.437 -0.150 -0.383 -0.366 0.139 -0.437 0.437 0.108 0.019 0.011 0.043 0.034 0.001 0.003 -0.000 0.008 -0.000 -0.007 -0.007 0.101 0.143 0.043 -0.052 0.032 0.065 -0.049 0.089 0.084 -0.025 0.118 0.036 -0.040 0.026 0.043 0.093 -0.067 0.044 0.117 0.228 0.050 0.171 0.077 -0.027 0.140 0.064 0.136 0.184 0.135 0.064 0.084 0.048 -0.037 -0.099 0.065 0.091 0.068 0.060 0.044</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.320</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.287</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.128</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.735</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.30551637</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.29215261</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.29883449</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4018</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1594443E-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="4.25854"
                        xFract="0.50456635"
                        y3="6.33401"
                        yFract="0.75047512"
                        z3="8.50702"
                        zFract="0.38285419"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.11334"
                        xFract="0.25039573"
                        y3="6.32087"
                        yFract="0.74891825"
                        z3="6.40948"
                        zFract="0.28845545"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-0.00309"
                        xFract="-0.00036611"
                        y3="6.32168"
                        yFract="0.74901422"
                        z3="4.26593"
                        zFract="0.19198605"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="8.4121"
                        xFract="0.99669431"
                        y3="2.11001"
                        yFract="0.25000118"
                        z3="8.49248"
                        zFract="0.38219982"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.24703"
                        xFract="0.50320261"
                        y3="2.10347"
                        yFract="0.2492263"
                        z3="8.52555"
                        zFract="0.38368812"/>
                  <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="2.08409"
                        xFract="0.24693009"
                        y3="8.41127"
                        yFract="0.99659597"
                        z3="4.26362"
                        zFract="0.19188209"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="-0.00559"
                        xFract="-0.00066232"
                        y3="2.11148"
                        yFract="0.25017536"
                        z3="4.22159"
                        zFract="0.18999055"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.23822"
                        xFract="0.50215877"
                        y3="8.43411"
                        yFract="0.99930213"
                        z3="6.39635"
                        zFract="0.28786454"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.31912"
                        xFract="0.7487109"
                        y3="4.2348"
                        yFract="0.50175355"
                        z3="4.1956"
                        zFract="0.18882088"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.31293"
                        xFract="0.74797749"
                        y3="2.12053"
                        yFract="0.25124763"
                        z3="6.41278"
                        zFract="0.28860396"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.23907"
                        xFract="0.50225948"
                        y3="4.23134"
                        yFract="0.5013436"
                        z3="6.41929"
                        zFract="0.28889694"/>
                  <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="2.12997"
                        xFract="0.25236611"
                        y3="4.19726"
                        yFract="0.49730569"
                        z3="4.23973"
                        zFract="0.19080693"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3142"
                        xFract="0.74812796"
                        y3="6.32554"
                        yFract="0.74947156"
                        z3="6.38585"
                        zFract="0.28739199"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.30462"
                        xFract="0.74699289"
                        y3="0.01456"
                        yFract="0.00172512"
                        z3="8.71539"
                        zFract="0.39223177"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.18869"
                        xFract="0.49629028"
                        y3="2.14146"
                        yFract="0.25372749"
                        z3="4.25822"
                        zFract="0.19163906"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.30733"
                        xFract="0.74731398"
                        y3="4.21207"
                        yFract="0.49906043"
                        z3="8.73149"
                        zFract="0.39295635"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.12232"
                        xFract="0.25145972"
                        y3="2.11494"
                        yFract="0.25058531"
                        z3="6.37239"
                        zFract="0.28678623"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="8.3930"
                        xFract="0.99443128"
                        y3="6.33562"
                        yFract="0.75066588"
                        z3="8.56452"
                        zFract="0.38544194"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.1991"
                        xFract="0.4975237"
                        y3="6.3299"
                        yFract="0.74998815"
                        z3="4.2252"
                        zFract="0.19015302"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.12866"
                        xFract="0.2522109"
                        y3="0.01287"
                        yFract="0.00152488"
                        z3="8.53392"
                        zFract="0.38406481"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.13304"
                        xFract="0.25272986"
                        y3="4.20562"
                        yFract="0.49829621"
                        z3="8.57271"
                        zFract="0.38581053"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="8.37999"
                        xFract="0.99288981"
                        y3="4.23722"
                        yFract="0.50204028"
                        z3="6.48887"
                        zFract="0.29202835"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="6.31957"
                        xFract="0.74876422"
                        y3="0.02269"
                        yFract="0.00268839"
                        z3="4.22917"
                        zFract="0.19033168"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="8.37876"
                        xFract="0.99274408"
                        y3="8.42298"
                        yFract="0.99798341"
                        z3="6.42475"
                        zFract="0.28914266"/>
                  <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="8.41239"
                        xFract="0.99672867"
                        y3="2.13991"
                        yFract="0.25354384"
                        z3="6.40375"
                        zFract="0.28819757"/>
                  <atom elementType="O"
                        id="a43"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
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   </module>
</module>
