<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-19T19:48:50.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a3"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.5000"
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                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.2500"
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.7500"
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                        z3="6.32958876"
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                        xFract="0.5000"
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                        yFract="0.5000"
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                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
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                        y3="2.1100"
                        yFract="0.2500"
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                        y3="2.1100"
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                        id="a27"
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
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                        id="a28"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        y3="6.3300"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                     <bond atomRefs2="a26 a73" order="S"/>
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                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a74" order="S"/>
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                     <bond atomRefs2="a30 a48" order="S"/>
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                     <bond atomRefs2="a32 a62" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
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                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.09997"
                           xFract="0.24881161"
                           y3="4.21632"
                           yFract="0.49956398"
                           z3="8.42982"
                           zFract="0.37937984"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10716"
                           xFract="0.24966351"
                           y3="6.32479"
                           yFract="0.7493827"
                           z3="6.33761"
                           zFract="0.28522097"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33295"
                           xFract="0.75034953"
                           y3="4.21622"
                           yFract="0.49955213"
                           z3="4.21867"
                           zFract="0.18985914"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22361"
                           xFract="0.50042773"
                           y3="6.33022"
                           yFract="0.75002607"
                           z3="8.42837"
                           zFract="0.37931458"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3368"
                           xFract="0.75080569"
                           y3="4.21552"
                           yFract="0.49946919"
                           z3="8.43286"
                           zFract="0.37951665"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22427"
                           xFract="0.50050592"
                           y3="2.1088"
                           yFract="0.24985782"
                           z3="8.43009"
                           zFract="0.37939199"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33287"
                           xFract="0.75034005"
                           y3="6.33237"
                           yFract="0.75028081"
                           z3="6.34504"
                           zFract="0.28555536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.10418"
                           xFract="0.24931043"
                           y3="4.22155"
                           yFract="0.50018365"
                           z3="4.20655"
                           zFract="0.18931368"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00262"
                           xFract="-0.00031043"
                           y3="6.32363"
                           yFract="0.74924526"
                           z3="8.42694"
                           zFract="0.37925023"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11027"
                           xFract="0.25003199"
                           y3="-0.00476"
                           yFract="-0.00056398"
                           z3="4.22037"
                           zFract="0.18993564"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1002"
                           xFract="0.24883886"
                           y3="2.12243"
                           yFract="0.25147275"
                           z3="6.33441"
                           zFract="0.28507696"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10552"
                           xFract="0.24946919"
                           y3="0.00135"
                           yFract="0.00015995"
                           z3="8.43284"
                           zFract="0.37951575"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2363"
                           xFract="0.50193128"
                           y3="-0.00013"
                           yFract="-0.0000154"
                           z3="6.33447"
                           zFract="0.28507966"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2166"
                           xFract="0.49959716"
                           y3="2.10794"
                           yFract="0.24975592"
                           z3="4.21094"
                           zFract="0.18951125"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0071"
                           xFract="0.00084123"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="6.34484"
                           zFract="0.28554635"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0035"
                           xFract="-0.00041469"
                           y3="2.1110"
                           yFract="0.25011848"
                           z3="8.47186"
                           zFract="0.38127183"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.33782"
                           xFract="0.75092654"
                           y3="2.10529"
                           yFract="0.24944194"
                           z3="6.34389"
                           zFract="0.2855036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33122"
                           xFract="0.75014455"
                           y3="0.00468"
                           yFract="0.0005545"
                           z3="8.48212"
                           zFract="0.38173357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00033"
                           xFract="0.0000391"
                           y3="6.32481"
                           yFract="0.74938507"
                           z3="4.20706"
                           zFract="0.18933663"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00849"
                           xFract="-0.00100592"
                           y3="0.00679"
                           yFract="0.0008045"
                           z3="6.34328"
                           zFract="0.28547615"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00518"
                           xFract="-0.00061374"
                           y3="2.1151"
                           yFract="0.25060427"
                           z3="4.21996"
                           zFract="0.18991719"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21901"
                           xFract="0.4998827"
                           y3="4.21803"
                           yFract="0.49976659"
                           z3="6.34015"
                           zFract="0.28533528"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21936"
                           xFract="0.49992417"
                           y3="6.32949"
                           yFract="0.74993957"
                           z3="4.20828"
                           zFract="0.18939154"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32817"
                           xFract="0.74978318"
                           y3="0.00571"
                           yFract="0.00067654"
                           z3="4.21866"
                           zFract="0.18985869"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00248"
                           xFract="0.00029384"
                           y3="2.11731"
                           yFract="0.25086611"
                           z3="6.29333"
                           zFract="0.28322817"/>
                     <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="2.13593"
                           xFract="0.25307227"
                           y3="0.00536"
                           yFract="0.00063507"
                           z3="6.32482"
                           zFract="0.28464536"/>
                     <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="0.02078"
                           xFract="0.00246209"
                           y3="-0.00362"
                           yFract="-0.00042891"
                           z3="4.20369"
                           zFract="0.18918497"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.00153"
                           xFract="-0.00018128"
                           y3="-0.01383"
                           yFract="-0.00163863"
                           z3="8.45467"
                           zFract="0.3804982"/>
                     <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="2.11315"
                           xFract="0.25037322"
                           y3="2.10992"
                           yFract="0.24999052"
                           z3="4.22409"
                           zFract="0.19010306"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.1257"
                           xFract="0.25186019"
                           y3="2.11656"
                           yFract="0.25077725"
                           z3="8.43646"
                           zFract="0.37967867"/>
                     <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="4.21199"
                           xFract="0.49905095"
                           y3="2.09339"
                           yFract="0.24803199"
                           z3="6.33346"
                           zFract="0.2850342"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a67" order="S"/>
                     <bond atomRefs2="a24 a66" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a60" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.08499"
                           xFract="0.24703673"
                           y3="4.21082"
                           yFract="0.49891232"
                           z3="8.41523"
                           zFract="0.37872322"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10292"
                           xFract="0.24916114"
                           y3="6.31701"
                           yFract="0.7484609"
                           z3="6.34958"
                           zFract="0.28575968"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33737"
                           xFract="0.75087322"
                           y3="4.21059"
                           yFract="0.49888507"
                           z3="4.21698"
                           zFract="0.18978308"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2290"
                           xFract="0.50106635"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="8.4116"
                           zFract="0.37855986"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34695"
                           xFract="0.75200829"
                           y3="4.20884"
                           yFract="0.49867773"
                           z3="8.4228"
                           zFract="0.37906391"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.23064"
                           xFract="0.50126066"
                           y3="2.10702"
                           yFract="0.24964692"
                           z3="8.4159"
                           zFract="0.37875338"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33716"
                           xFract="0.75084834"
                           y3="6.3359"
                           yFract="0.75069905"
                           z3="6.36812"
                           zFract="0.28659406"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09549"
                           xFract="0.24828081"
                           y3="4.22386"
                           yFract="0.50045735"
                           z3="4.18676"
                           zFract="0.18842304"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00652"
                           xFract="-0.00077251"
                           y3="6.31413"
                           yFract="0.74811967"
                           z3="8.40803"
                           zFract="0.37839919"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11068"
                           xFract="0.25008057"
                           y3="-0.01187"
                           yFract="-0.0014064"
                           z3="4.22123"
                           zFract="0.18997435"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08556"
                           xFract="0.24710427"
                           y3="2.14098"
                           yFract="0.25367062"
                           z3="6.34162"
                           zFract="0.28540144"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.09882"
                           xFract="0.24867536"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="8.42274"
                           zFract="0.37906121"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.26064"
                           xFract="0.50481517"
                           y3="-0.00031"
                           yFract="-0.00003673"
                           z3="6.34175"
                           zFract="0.28540729"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.21153"
                           xFract="0.49899645"
                           y3="2.10487"
                           yFract="0.24939218"
                           z3="4.19771"
                           zFract="0.18891584"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01771"
                           xFract="0.00209834"
                           y3="4.20907"
                           yFract="0.49870498"
                           z3="6.36762"
                           zFract="0.28657156"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.00872"
                           xFract="-0.00103318"
                           y3="2.1125"
                           yFract="0.25029621"
                           z3="8.52002"
                           zFract="0.38343924"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34948"
                           xFract="0.75230806"
                           y3="2.09825"
                           yFract="0.24860782"
                           z3="6.36524"
                           zFract="0.28646445"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.33303"
                           xFract="0.750359"
                           y3="0.01167"
                           yFract="0.0013827"
                           z3="8.54559"
                           zFract="0.38459001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00082"
                           xFract="0.00009716"
                           y3="6.31705"
                           yFract="0.74846564"
                           z3="4.18803"
                           zFract="0.1884802"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02117"
                           xFract="-0.00250829"
                           y3="0.01692"
                           yFract="0.00200474"
                           z3="6.36373"
                           zFract="0.28639649"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01292"
                           xFract="-0.00153081"
                           y3="2.12271"
                           yFract="0.25150592"
                           z3="4.22019"
                           zFract="0.18992754"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.21754"
                           xFract="0.49970853"
                           y3="4.21509"
                           yFract="0.49941825"
                           z3="6.35592"
                           zFract="0.286045"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2184"
                           xFract="0.49981043"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="4.19109"
                           zFract="0.18861791"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32545"
                           xFract="0.7494609"
                           y3="0.01423"
                           yFract="0.00168602"
                           z3="4.21695"
                           zFract="0.18978173"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00619"
                           xFract="0.00073341"
                           y3="2.12823"
                           yFract="0.25215995"
                           z3="6.2392"
                           zFract="0.28079208"/>
                     <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="2.17465"
                           xFract="0.25765995"
                           y3="0.01336"
                           yFract="0.00158294"
                           z3="6.31769"
                           zFract="0.28432448"/>
                     <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="0.0518"
                           xFract="0.00613744"
                           y3="-0.00901"
                           yFract="-0.00106754"
                           z3="4.17965"
                           zFract="0.18810306"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0038"
                           xFract="-0.00045024"
                           y3="-0.03448"
                           yFract="-0.00408531"
                           z3="8.47718"
                           zFract="0.38151125"/>
                     <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="2.11786"
                           xFract="0.25093128"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="4.2305"
                           zFract="0.19039154"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14915"
                           xFract="0.25463863"
                           y3="2.12636"
                           yFract="0.25193839"
                           z3="8.43178"
                           zFract="0.37946805"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.20002"
                           xFract="0.4976327"
                           y3="2.0686"
                           yFract="0.24509479"
                           z3="6.33925"
                           zFract="0.28529478"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74505332"
                           y3="-0.0618"
                           yFract="-0.00732227"
                           z3="6.21974"
                           zFract="0.27991629"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49366114"
                           y3="-0.01822"
                           yFract="-0.00215877"
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                           zFract="0.19034923"/>
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                           xFract="0.49907938"
                           y3="0.00678"
                           yFract="0.00080332"
                           z3="8.44494"
                           zFract="0.38006031"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.32349"
                           xFract="0.74922867"
                           y3="2.17355"
                           yFract="0.25752962"
                           z3="4.22688"
                           zFract="0.19022862"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.29403"
                           xFract="0.74573815"
                           y3="2.15747"
                           yFract="0.25562441"
                           z3="8.44416"
                           zFract="0.3800252"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a62"
                           x3="-0.01192"
                           xFract="-0.00141232"
                           y3="6.30934"
                           yFract="0.74755213"
                           z3="6.38121"
                           zFract="0.28718317"/>
                     <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="2.11288"
                           xFract="0.25034123"
                           y3="4.23997"
                           yFract="0.50236611"
                           z3="6.33149"
                           zFract="0.28494554"/>
                     <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="-0.03198"
                           xFract="-0.0037891"
                           y3="4.23021"
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                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.20717"
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                           xFract="0.24986611"
                           y3="6.32802"
                           yFract="0.7497654"
                           z3="6.35286"
                           zFract="0.28590729"/>
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                           y3="4.21639"
                           yFract="0.49957227"
                           z3="4.22235"
                           zFract="0.19002475"/>
                     <atom elementType="Ni"
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                           xFract="0.50103436"
                           y3="6.3296"
                           yFract="0.74995261"
                           z3="8.40864"
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                           y3="4.20664"
                           yFract="0.49841706"
                           z3="8.41726"
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                           xFract="0.50111374"
                           y3="2.10835"
                           yFract="0.2498045"
                           z3="8.41003"
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                           xFract="0.75012085"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="6.35711"
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                           xFract="0.24798578"
                           y3="4.22057"
                           yFract="0.50006754"
                           z3="4.18786"
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                           yFract="0.74777488"
                           z3="8.41562"
                           zFract="0.37874077"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25023578"
                           y3="-0.01262"
                           yFract="-0.00149526"
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                           zFract="0.1905207"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08651"
                           xFract="0.24721682"
                           y3="2.13747"
                           yFract="0.25325474"
                           z3="6.33448"
                           zFract="0.28508011"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1027"
                           xFract="0.24913507"
                           y3="0.00201"
                           yFract="0.00023815"
                           z3="8.40875"
                           zFract="0.37843159"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50417891"
                           y3="0.00124"
                           yFract="0.00014692"
                           z3="6.34022"
                           zFract="0.28533843"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.20046"
                           xFract="0.49768483"
                           y3="2.09647"
                           yFract="0.24839692"
                           z3="4.20324"
                           zFract="0.18916472"/>
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                           xFract="0.00203791"
                           y3="4.20698"
                           yFract="0.49845735"
                           z3="6.37447"
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                           yFract="0.25072275"
                           z3="8.54716"
                           zFract="0.38466067"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           x3="6.34929"
                           xFract="0.75228555"
                           y3="2.09925"
                           yFract="0.2487263"
                           z3="6.37092"
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                           xFract="0.74979976"
                           y3="0.0139"
                           yFract="0.00164692"
                           z3="8.57564"
                           zFract="0.38594239"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a59" 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="2.07613"
                           xFract="0.24598697"
                           y3="4.20419"
                           yFract="0.49812678"
                           z3="8.41455"
                           zFract="0.37869262"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1137"
                           xFract="0.25043839"
                           y3="6.33697"
                           yFract="0.75082583"
                           z3="6.35553"
                           zFract="0.28602745"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33593"
                           xFract="0.75070261"
                           y3="4.22111"
                           yFract="0.50013152"
                           z3="4.22671"
                           zFract="0.19022097"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22851"
                           xFract="0.50100829"
                           y3="6.32883"
                           yFract="0.74986137"
                           z3="8.40623"
                           zFract="0.37831818"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3435"
                           xFract="0.75159953"
                           y3="4.20486"
                           yFract="0.49820616"
                           z3="8.41275"
                           zFract="0.37861161"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22839"
                           xFract="0.50099408"
                           y3="2.10943"
                           yFract="0.24993246"
                           z3="8.40526"
                           zFract="0.37827453"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32602"
                           xFract="0.74952844"
                           y3="6.32864"
                           yFract="0.74983886"
                           z3="6.34817"
                           zFract="0.28569622"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09097"
                           xFract="0.24774526"
                           y3="4.2179"
                           yFract="0.49975118"
                           z3="4.18875"
                           zFract="0.1885126"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0059"
                           xFract="-0.00069905"
                           y3="6.30886"
                           yFract="0.74749526"
                           z3="8.42179"
                           zFract="0.37901845"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11305"
                           xFract="0.25036137"
                           y3="-0.01322"
                           yFract="-0.00156635"
                           z3="4.24324"
                           zFract="0.1909649"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08728"
                           xFract="0.24730806"
                           y3="2.13461"
                           yFract="0.25291588"
                           z3="6.32867"
                           zFract="0.28481863"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10585"
                           xFract="0.24950829"
                           y3="0.0009"
                           yFract="0.00010664"
                           z3="8.39737"
                           zFract="0.37791944"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25091"
                           xFract="0.50366232"
                           y3="0.00251"
                           yFract="0.00029739"
                           z3="6.33897"
                           zFract="0.28528218"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19146"
                           xFract="0.49661848"
                           y3="2.08963"
                           yFract="0.24758649"
                           z3="4.20774"
                           zFract="0.18936724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01679"
                           xFract="0.00198934"
                           y3="4.20529"
                           yFract="0.49825711"
                           z3="6.38005"
                           zFract="0.28713096"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0124"
                           xFract="-0.00146919"
                           y3="2.11903"
                           yFract="0.25106991"
                           z3="8.56924"
                           zFract="0.38565437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34913"
                           xFract="0.75226659"
                           y3="2.10006"
                           yFract="0.24882227"
                           z3="6.37554"
                           zFract="0.28692799"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32446"
                           xFract="0.7493436"
                           y3="0.01572"
                           yFract="0.00186256"
                           z3="8.60009"
                           zFract="0.38704275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00001"
                           xFract="-0.00000118"
                           y3="6.32529"
                           yFract="0.74944194"
                           z3="4.19294"
                           zFract="0.18870117"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02555"
                           xFract="-0.00302725"
                           y3="0.02727"
                           yFract="0.00323104"
                           z3="6.37057"
                           zFract="0.28670432"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00553"
                           xFract="-0.00065521"
                           y3="2.11569"
                           yFract="0.25067417"
                           z3="4.18224"
                           zFract="0.18821962"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22655"
                           xFract="0.50077607"
                           y3="4.20978"
                           yFract="0.4987891"
                           z3="6.36436"
                           zFract="0.28642484"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21586"
                           xFract="0.49950948"
                           y3="6.33122"
                           yFract="0.75014455"
                           z3="4.20437"
                           zFract="0.18921557"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32466"
                           xFract="0.7493673"
                           y3="0.02013"
                           yFract="0.00238507"
                           z3="4.1750"
                           zFract="0.18789379"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00618"
                           xFract="0.00073223"
                           y3="2.12192"
                           yFract="0.25141232"
                           z3="6.23955"
                           zFract="0.28080783"/>
                     <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="2.14709"
                           xFract="0.25439455"
                           y3="0.01134"
                           yFract="0.0013436"
                           z3="6.34354"
                           zFract="0.28548785"/>
                     <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="0.04763"
                           xFract="0.00564336"
                           y3="-0.02507"
                           yFract="-0.00297038"
                           z3="4.18631"
                           zFract="0.18840279"/>
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                           id="a47"
                           x3="-0.02057"
                           xFract="-0.0024372"
                           y3="-0.04184"
                           yFract="-0.00495735"
                           z3="8.49483"
                           zFract="0.38230558"/>
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                           id="a48"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25238033"
                           y3="2.13604"
                           yFract="0.25308531"
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                           zFract="0.18986544"/>
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                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
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                     <bond atomRefs2="a40 a59" 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.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.07726"
                           xFract="0.24612085"
                           y3="4.20504"
                           yFract="0.49822749"
                           z3="8.41463"
                           zFract="0.37869622"/>
                     <atom elementType="Ni"
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                           x3="2.11233"
                           xFract="0.25027607"
                           y3="6.33443"
                           yFract="0.75052488"
                           z3="6.35477"
                           zFract="0.28599325"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.33611"
                           xFract="0.75072393"
                           y3="4.21977"
                           yFract="0.49997275"
                           z3="4.22547"
                           zFract="0.19016517"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22857"
                           xFract="0.5010154"
                           y3="6.32905"
                           yFract="0.74988744"
                           z3="8.40691"
                           zFract="0.37834878"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34394"
                           xFract="0.75165166"
                           y3="4.20537"
                           yFract="0.49826659"
                           z3="8.41403"
                           zFract="0.37866922"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22868"
                           xFract="0.50102844"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="8.40661"
                           zFract="0.37833528"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32744"
                           xFract="0.74969668"
                           y3="6.32957"
                           yFract="0.74994905"
                           z3="6.35071"
                           zFract="0.28581053"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09155"
                           xFract="0.24781398"
                           y3="4.21866"
                           yFract="0.49984123"
                           z3="4.1885"
                           zFract="0.18850135"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.00598"
                           xFract="-0.00070853"
                           y3="6.30953"
                           yFract="0.74757464"
                           z3="8.42004"
                           zFract="0.37893969"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11274"
                           xFract="0.25032464"
                           y3="-0.01305"
                           yFract="-0.00154621"
                           z3="4.24044"
                           zFract="0.19083888"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08706"
                           xFract="0.24728199"
                           y3="2.13542"
                           yFract="0.25301185"
                           z3="6.33032"
                           zFract="0.28489289"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10495"
                           xFract="0.24940166"
                           y3="0.00121"
                           yFract="0.00014336"
                           z3="8.4006"
                           zFract="0.37806481"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.25215"
                           xFract="0.50380924"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="6.33933"
                           zFract="0.28529838"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19402"
                           xFract="0.4969218"
                           y3="2.09157"
                           yFract="0.24781635"
                           z3="4.20646"
                           zFract="0.18930963"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01691"
                           xFract="0.00200355"
                           y3="4.20577"
                           yFract="0.49831398"
                           z3="6.37847"
                           zFract="0.28705986"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01193"
                           xFract="-0.00141351"
                           y3="2.1182"
                           yFract="0.25097156"
                           z3="8.56297"
                           zFract="0.38537219"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.34918"
                           xFract="0.75227251"
                           y3="2.09983"
                           yFract="0.24879502"
                           z3="6.37423"
                           zFract="0.28686904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32555"
                           xFract="0.74947275"
                           y3="0.0152"
                           yFract="0.00180095"
                           z3="8.59314"
                           zFract="0.38672997"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00009"
                           xFract="0.00001066"
                           y3="6.32424"
                           yFract="0.74931754"
                           z3="4.19231"
                           zFract="0.18867282"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02499"
                           xFract="-0.0029609"
                           y3="0.02595"
                           yFract="0.00307464"
                           z3="6.3697"
                           zFract="0.28666517"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.00647"
                           xFract="-0.00076659"
                           y3="2.11658"
                           yFract="0.25077962"
                           z3="4.18707"
                           zFract="0.18843699"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2254"
                           xFract="0.50063981"
                           y3="4.21045"
                           yFract="0.49886848"
                           z3="6.36329"
                           zFract="0.28637669"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21619"
                           xFract="0.49954858"
                           y3="6.3309"
                           yFract="0.75010664"
                           z3="4.20268"
                           zFract="0.18913951"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32476"
                           xFract="0.74937915"
                           y3="0.01938"
                           yFract="0.00229621"
                           z3="4.18035"
                           zFract="0.18813456"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.00618"
                           xFract="0.00073223"
                           y3="2.12272"
                           yFract="0.25150711"
                           z3="6.23951"
                           zFract="0.28080603"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a24 a67" order="S"/>
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                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
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                     <bond atomRefs2="a25 a50" order="S"/>
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                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
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                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
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                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a32 a62" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 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>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.06898"
                           xFract="0.24513981"
                           y3="4.20109"
                           yFract="0.49775948"
                           z3="8.41122"
                           zFract="0.37854275"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11308"
                           xFract="0.25036493"
                           y3="6.32736"
                           yFract="0.7496872"
                           z3="6.36038"
                           zFract="0.28624572"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32091"
                           xFract="0.74892299"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="4.22606"
                           zFract="0.19019172"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23035"
                           xFract="0.5012263"
                           y3="6.32178"
                           yFract="0.74902607"
                           z3="8.42532"
                           zFract="0.37917732"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.33696"
                           xFract="0.75082464"
                           y3="4.21047"
                           yFract="0.49887085"
                           z3="8.40906"
                           zFract="0.37844554"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22362"
                           xFract="0.50042891"
                           y3="2.11907"
                           yFract="0.25107464"
                           z3="8.41265"
                           zFract="0.37860711"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33123"
                           xFract="0.75014573"
                           y3="6.32745"
                           yFract="0.74969787"
                           z3="6.32837"
                           zFract="0.28480513"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09438"
                           xFract="0.24814929"
                           y3="4.22396"
                           yFract="0.50046919"
                           z3="4.20558"
                           zFract="0.18927003"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.01302"
                           xFract="-0.00154265"
                           y3="6.31418"
                           yFract="0.74812559"
                           z3="8.44411"
                           zFract="0.38002295"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10674"
                           xFract="0.24961374"
                           y3="-0.02309"
                           yFract="-0.00273578"
                           z3="4.24544"
                           zFract="0.19106391"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08465"
                           xFract="0.24699645"
                           y3="2.14568"
                           yFract="0.25422749"
                           z3="6.32101"
                           zFract="0.2844739"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10658"
                           xFract="0.24959479"
                           y3="-0.00307"
                           yFract="-0.00036374"
                           z3="8.40522"
                           zFract="0.37827273"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.27112"
                           xFract="0.50605687"
                           y3="0.00214"
                           yFract="0.00025355"
                           z3="6.34049"
                           zFract="0.28535059"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19996"
                           xFract="0.49762559"
                           y3="2.10871"
                           yFract="0.24984716"
                           z3="4.21238"
                           zFract="0.18957606"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01499"
                           xFract="0.00177607"
                           y3="4.20419"
                           yFract="0.49812678"
                           z3="6.37864"
                           zFract="0.28706751"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01526"
                           xFract="-0.00180806"
                           y3="2.12283"
                           yFract="0.25152014"
                           z3="8.59915"
                           zFract="0.38700045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35915"
                           xFract="0.75345379"
                           y3="2.09933"
                           yFract="0.24873578"
                           z3="6.36984"
                           zFract="0.28667147"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.3214"
                           xFract="0.74898104"
                           y3="0.01461"
                           yFract="0.00173104"
                           z3="8.6261"
                           zFract="0.38821332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00042"
                           xFract="-0.00004976"
                           y3="6.3207"
                           yFract="0.7488981"
                           z3="4.21156"
                           zFract="0.18953915"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04603"
                           xFract="-0.00545379"
                           y3="0.03139"
                           yFract="0.00371919"
                           z3="6.38124"
                           zFract="0.28718452"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01005"
                           xFract="-0.00119076"
                           y3="2.1266"
                           yFract="0.25196682"
                           z3="4.1746"
                           zFract="0.18787579"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23047"
                           xFract="0.50124052"
                           y3="4.20815"
                           yFract="0.49859597"
                           z3="6.35762"
                           zFract="0.28612151"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21364"
                           xFract="0.49924645"
                           y3="6.31003"
                           yFract="0.74763389"
                           z3="4.21899"
                           zFract="0.18987354"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32818"
                           xFract="0.74978436"
                           y3="0.02637"
                           yFract="0.00312441"
                           z3="4.16714"
                           zFract="0.18754005"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.0034"
                           xFract="-0.00040284"
                           y3="2.11684"
                           yFract="0.25081043"
                           z3="6.2430"
                           zFract="0.2809631"/>
                     <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="2.1347"
                           xFract="0.25292654"
                           y3="0.02204"
                           yFract="0.00261137"
                           z3="6.35081"
                           zFract="0.28581503"/>
                     <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="0.03706"
                           xFract="0.004391"
                           y3="-0.02116"
                           yFract="-0.00250711"
                           z3="4.19392"
                           zFract="0.18874527"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0342"
                           xFract="-0.00405213"
                           y3="-0.03799"
                           yFract="-0.00450118"
                           z3="8.51104"
                           zFract="0.3830351"/>
                     <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="2.13777"
                           xFract="0.25329028"
                           y3="2.12515"
                           yFract="0.25179502"
                           z3="4.21377"
                           zFract="0.18963861"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.14221"
                           xFract="0.25381635"
                           y3="2.1401"
                           yFract="0.25356635"
                           z3="8.42665"
                           zFract="0.37923717"/>
                     <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="4.22369"
                           xFract="0.5004372"
                           y3="2.07911"
                           yFract="0.24634005"
                           z3="6.32479"
                           zFract="0.28464401"/>
                     <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="6.33084"
                           xFract="0.75009953"
                           y3="-0.14876"
                           yFract="-0.01762559"
                           z3="6.21359"
                           zFract="0.27963951"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49530569"
                           y3="-0.05117"
                           yFract="-0.0060628"
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                           zFract="0.18921512"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 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="2.05764"
                           xFract="0.24379621"
                           y3="4.20106"
                           yFract="0.49775592"
                           z3="8.41372"
                           zFract="0.37865527"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10952"
                           xFract="0.24994313"
                           y3="6.32551"
                           yFract="0.74946801"
                           z3="6.36755"
                           zFract="0.28656841"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32642"
                           xFract="0.74957583"
                           y3="4.21648"
                           yFract="0.49958294"
                           z3="4.22563"
                           zFract="0.19017237"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23291"
                           xFract="0.50152962"
                           y3="6.31892"
                           yFract="0.7486872"
                           z3="8.43469"
                           zFract="0.37959901"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34218"
                           xFract="0.75144313"
                           y3="4.21115"
                           yFract="0.49895142"
                           z3="8.41417"
                           zFract="0.37867552"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2239"
                           xFract="0.50046209"
                           y3="2.12265"
                           yFract="0.25149882"
                           z3="8.41966"
                           zFract="0.37892259"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33638"
                           xFract="0.75075592"
                           y3="6.32687"
                           yFract="0.74962915"
                           z3="6.33999"
                           zFract="0.28532808"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.0955"
                           xFract="0.24828199"
                           y3="4.22473"
                           yFract="0.50056043"
                           z3="4.20404"
                           zFract="0.18920072"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02136"
                           xFract="-0.00253081"
                           y3="6.3149"
                           yFract="0.7482109"
                           z3="8.45154"
                           zFract="0.38035734"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10813"
                           xFract="0.24977844"
                           y3="-0.02568"
                           yFract="-0.00304265"
                           z3="4.24513"
                           zFract="0.19104995"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0804"
                           xFract="0.24649289"
                           y3="2.14298"
                           yFract="0.25390758"
                           z3="6.3231"
                           zFract="0.28456796"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10449"
                           xFract="0.24934716"
                           y3="-0.00317"
                           yFract="-0.00037559"
                           z3="8.41386"
                           zFract="0.37866157"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.27934"
                           xFract="0.50703081"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="6.3441"
                           zFract="0.28551305"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20044"
                           xFract="0.49768246"
                           y3="2.10823"
                           yFract="0.24979028"
                           z3="4.20701"
                           zFract="0.18933438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01321"
                           xFract="0.00156517"
                           y3="4.20324"
                           yFract="0.49801422"
                           z3="6.38418"
                           zFract="0.28731683"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01821"
                           xFract="-0.00215758"
                           y3="2.12416"
                           yFract="0.25167773"
                           z3="8.60928"
                           zFract="0.38745635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.36506"
                           xFract="0.75415403"
                           y3="2.09856"
                           yFract="0.24864455"
                           z3="6.37785"
                           zFract="0.28703195"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32365"
                           xFract="0.74924763"
                           y3="0.01502"
                           yFract="0.00177962"
                           z3="8.63179"
                           zFract="0.3884694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3174"
                           yFract="0.74850711"
                           z3="4.21681"
                           zFract="0.18977543"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04897"
                           xFract="-0.00580213"
                           y3="0.03334"
                           yFract="0.00395024"
                           z3="6.39337"
                           zFract="0.28773042"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01335"
                           xFract="-0.00158175"
                           y3="2.13179"
                           yFract="0.25258175"
                           z3="4.18821"
                           zFract="0.1884883"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23256"
                           xFract="0.50148815"
                           y3="4.20829"
                           yFract="0.49861256"
                           z3="6.36187"
                           zFract="0.28631278"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21246"
                           xFract="0.49910664"
                           y3="6.31406"
                           yFract="0.74811137"
                           z3="4.2188"
                           zFract="0.18986499"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32525"
                           xFract="0.7494372"
                           y3="0.0277"
                           yFract="0.00328199"
                           z3="4.18165"
                           zFract="0.18819307"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01205"
                           xFract="-0.00142773"
                           y3="2.12454"
                           yFract="0.25172275"
                           z3="6.23643"
                           zFract="0.28066742"/>
                     <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="2.14394"
                           xFract="0.25402133"
                           y3="0.02363"
                           yFract="0.00279976"
                           z3="6.34885"
                           zFract="0.28572682"/>
                     <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="0.03242"
                           xFract="0.00384123"
                           y3="-0.01154"
                           yFract="-0.0013673"
                           z3="4.18971"
                           zFract="0.18855581"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03815"
                           xFract="-0.00452014"
                           y3="-0.03258"
                           yFract="-0.00386019"
                           z3="8.52468"
                           zFract="0.38364896"/>
                     <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="2.14147"
                           xFract="0.25372867"
                           y3="2.11498"
                           yFract="0.25059005"
                           z3="4.21832"
                           zFract="0.18984338"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.13762"
                           xFract="0.25327251"
                           y3="2.13867"
                           yFract="0.25339692"
                           z3="8.4265"
                           zFract="0.37923042"/>
                     <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="4.23225"
                           xFract="0.50145142"
                           y3="2.07468"
                           yFract="0.24581517"
                           z3="6.3289"
                           zFract="0.28482898"/>
                     <atom elementType="O"
                           id="a53"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74866825"
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                           yFract="-0.01943483"
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                           zFract="0.2795405"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49551896"
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                           yFract="-0.00692417"
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                           zFract="0.18984473"/>
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                           xFract="0.50474289"
                           y3="0.01158"
                           yFract="0.00137204"
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                           zFract="0.38187759"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.74292536"
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                           yFract="0.26208294"
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                           zFract="0.19231728"/>
                     <atom elementType="O"
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                           x3="6.30215"
                           xFract="0.74670024"
                           y3="2.22651"
                           yFract="0.2638045"
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                           zFract="0.38042934"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00146801"
                           y3="6.31727"
                           yFract="0.74849171"
                           z3="6.41269"
                           zFract="0.28859991"/>
                     <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="2.12775"
                           xFract="0.25210308"
                           y3="4.23833"
                           yFract="0.5021718"
                           z3="6.3491"
                           zFract="0.28573807"/>
                     <atom elementType="O"
                           id="a65"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a66"
                           x3="-0.00257"
                           xFract="-0.0003045"
                           y3="4.22826"
                           yFract="0.50097867"
                           z3="4.19512"
                           zFract="0.18879928"/>
                     <atom elementType="O"
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                           x3="-0.07419"
                           xFract="-0.00879028"
                           y3="4.26194"
                           yFract="0.50496919"
                           z3="8.55709"
                           zFract="0.38510756"/>
                     <atom elementType="O"
                           id="a68"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           x3="2.10077"
                           xFract="0.2489064"
                           y3="6.29783"
                           yFract="0.74618839"
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                           zFract="0.19340909"/>
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                           id="a70"
                           x3="2.1084"
                           xFract="0.24981043"
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                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" 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.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>
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                  <atomArray>
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                           xFract="0.24353199"
                           y3="4.20106"
                           yFract="0.49775592"
                           z3="8.41421"
                           zFract="0.37867732"/>
                     <atom elementType="Ni"
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                           x3="2.10881"
                           xFract="0.249859"
                           y3="6.32515"
                           yFract="0.74942536"
                           z3="6.36896"
                           zFract="0.28663186"/>
                     <atom elementType="Ni"
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                           x3="6.32751"
                           xFract="0.74970498"
                           y3="4.21775"
                           yFract="0.49973341"
                           z3="4.22555"
                           zFract="0.19016877"/>
                     <atom elementType="Ni"
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                           x3="4.23341"
                           xFract="0.50158886"
                           y3="6.31836"
                           yFract="0.74862085"
                           z3="8.43654"
                           zFract="0.37968227"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.34321"
                           xFract="0.75156517"
                           y3="4.21128"
                           yFract="0.49896682"
                           z3="8.41518"
                           zFract="0.37872097"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22395"
                           xFract="0.50046801"
                           y3="2.12336"
                           yFract="0.25158294"
                           z3="8.42105"
                           zFract="0.37898515"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3374"
                           xFract="0.75087678"
                           y3="6.32676"
                           yFract="0.74961611"
                           z3="6.34228"
                           zFract="0.28543114"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09572"
                           xFract="0.24830806"
                           y3="4.22488"
                           yFract="0.5005782"
                           z3="4.20373"
                           zFract="0.18918677"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02301"
                           xFract="-0.0027263"
                           y3="6.31504"
                           yFract="0.74822749"
                           z3="8.45301"
                           zFract="0.38042349"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1084"
                           xFract="0.24981043"
                           y3="-0.02619"
                           yFract="-0.00310308"
                           z3="4.24507"
                           zFract="0.19104725"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07956"
                           xFract="0.24639336"
                           y3="2.14245"
                           yFract="0.25384479"
                           z3="6.32351"
                           zFract="0.28458641"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10408"
                           xFract="0.24929858"
                           y3="-0.00319"
                           yFract="-0.00037796"
                           z3="8.41557"
                           zFract="0.37873852"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.28097"
                           xFract="0.50722393"
                           y3="-0.00025"
                           yFract="-0.00002962"
                           z3="6.34481"
                           zFract="0.285545"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20053"
                           xFract="0.49769313"
                           y3="2.10813"
                           yFract="0.24977844"
                           z3="4.20595"
                           zFract="0.18928668"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01285"
                           xFract="0.00152251"
                           y3="4.20306"
                           yFract="0.49799289"
                           z3="6.38527"
                           zFract="0.28736589"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01879"
                           xFract="-0.0022263"
                           y3="2.12442"
                           yFract="0.25170853"
                           z3="8.61128"
                           zFract="0.38754635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.36623"
                           xFract="0.75429265"
                           y3="2.0984"
                           yFract="0.24862559"
                           z3="6.37943"
                           zFract="0.28710306"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32409"
                           xFract="0.74929976"
                           y3="0.0151"
                           yFract="0.0017891"
                           z3="8.63292"
                           zFract="0.38852025"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00008"
                           xFract="0.00000948"
                           y3="6.31675"
                           yFract="0.74843009"
                           z3="4.21784"
                           zFract="0.18982178"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a35 a47" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
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                     <bond atomRefs2="a40 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>
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                           id="a1"
                           x3="2.03534"
                           xFract="0.24115403"
                           y3="4.20291"
                           yFract="0.49797512"
                           z3="8.42332"
                           zFract="0.37908731"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11161"
                           xFract="0.25019076"
                           y3="6.32844"
                           yFract="0.74981517"
                           z3="6.37295"
                           zFract="0.28681143"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.3276"
                           xFract="0.74971564"
                           y3="4.21478"
                           yFract="0.49938152"
                           z3="4.22949"
                           zFract="0.19034608"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23057"
                           xFract="0.50125237"
                           y3="6.31885"
                           yFract="0.74867891"
                           z3="8.44105"
                           zFract="0.37988524"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35093"
                           xFract="0.75247986"
                           y3="4.20952"
                           yFract="0.49875829"
                           z3="8.42529"
                           zFract="0.37917597"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22374"
                           xFract="0.50044313"
                           y3="2.12445"
                           yFract="0.25171209"
                           z3="8.42616"
                           zFract="0.37921512"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32977"
                           xFract="0.74997275"
                           y3="6.32356"
                           yFract="0.74923697"
                           z3="6.33714"
                           zFract="0.28519982"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09796"
                           xFract="0.24857346"
                           y3="4.22423"
                           yFract="0.50050118"
                           z3="4.19971"
                           zFract="0.18900585"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.02877"
                           xFract="-0.00340877"
                           y3="6.31374"
                           yFract="0.74807346"
                           z3="8.46577"
                           zFract="0.38099775"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10829"
                           xFract="0.24979739"
                           y3="-0.02217"
                           yFract="-0.00262678"
                           z3="4.24766"
                           zFract="0.19116382"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08333"
                           xFract="0.24684005"
                           y3="2.12889"
                           yFract="0.25223815"
                           z3="6.32915"
                           zFract="0.28484023"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10655"
                           xFract="0.24959123"
                           y3="-0.00188"
                           yFract="-0.00022275"
                           z3="8.42107"
                           zFract="0.37898605"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.26958"
                           xFract="0.50587441"
                           y3="-0.00121"
                           yFract="-0.00014336"
                           z3="6.35573"
                           zFract="0.28603645"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19982"
                           xFract="0.497609"
                           y3="2.10008"
                           yFract="0.24882464"
                           z3="4.20777"
                           zFract="0.18936859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0124"
                           xFract="0.00146919"
                           y3="4.20441"
                           yFract="0.49815284"
                           z3="6.39696"
                           zFract="0.28789199"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01991"
                           xFract="-0.002359"
                           y3="2.12538"
                           yFract="0.25182227"
                           z3="8.62165"
                           zFract="0.38801305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35936"
                           xFract="0.75347867"
                           y3="2.0985"
                           yFract="0.24863744"
                           z3="6.39067"
                           zFract="0.28760891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32234"
                           xFract="0.74909242"
                           y3="0.01886"
                           yFract="0.0022346"
                           z3="8.63406"
                           zFract="0.38857156"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00117"
                           xFract="0.00013863"
                           y3="6.32179"
                           yFract="0.74902725"
                           z3="4.21715"
                           zFract="0.18979073"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04757"
                           xFract="-0.00563626"
                           y3="0.03544"
                           yFract="0.00419905"
                           z3="6.40577"
                           zFract="0.28828848"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01719"
                           xFract="-0.00203673"
                           y3="2.12432"
                           yFract="0.25169668"
                           z3="4.19242"
                           zFract="0.18867777"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23331"
                           xFract="0.50157701"
                           y3="4.20626"
                           yFract="0.49837204"
                           z3="6.36623"
                           zFract="0.286509"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2128"
                           xFract="0.49914692"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="4.21806"
                           zFract="0.18983168"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32297"
                           xFract="0.74916706"
                           y3="0.02756"
                           yFract="0.0032654"
                           z3="4.19046"
                           zFract="0.18858956"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01832"
                           xFract="-0.00217062"
                           y3="2.13026"
                           yFract="0.25240047"
                           z3="6.2434"
                           zFract="0.2809811"/>
                     <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="2.14626"
                           xFract="0.25429621"
                           y3="0.01966"
                           yFract="0.00232938"
                           z3="6.36062"
                           zFract="0.28625653"/>
                     <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="0.02916"
                           xFract="0.00345498"
                           y3="-0.00159"
                           yFract="-0.00018839"
                           z3="4.19529"
                           zFract="0.18880693"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04078"
                           xFract="-0.00483175"
                           y3="-0.0205"
                           yFract="-0.00242891"
                           z3="8.5420"
                           zFract="0.38442844"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
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                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
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                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a56" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 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.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="2.01703"
                           xFract="0.2389846"
                           y3="4.20387"
                           yFract="0.49808886"
                           z3="8.43254"
                           zFract="0.37950225"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1107"
                           xFract="0.25008294"
                           y3="6.32082"
                           yFract="0.74891232"
                           z3="6.37827"
                           zFract="0.28705086"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32534"
                           xFract="0.74944787"
                           y3="4.20899"
                           yFract="0.4986955"
                           z3="4.23094"
                           zFract="0.19041134"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22606"
                           xFract="0.50071801"
                           y3="6.31594"
                           yFract="0.74833412"
                           z3="8.44956"
                           zFract="0.38026823"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35087"
                           xFract="0.75247275"
                           y3="4.22061"
                           yFract="0.50007227"
                           z3="8.43017"
                           zFract="0.37939559"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22075"
                           xFract="0.50008886"
                           y3="2.12991"
                           yFract="0.252359"
                           z3="8.43527"
                           zFract="0.37962511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33203"
                           xFract="0.75024052"
                           y3="6.31988"
                           yFract="0.74880095"
                           z3="6.33988"
                           zFract="0.28532313"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09431"
                           xFract="0.248141"
                           y3="4.22826"
                           yFract="0.50097867"
                           z3="4.20805"
                           zFract="0.18938119"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03193"
                           xFract="-0.00378318"
                           y3="6.31998"
                           yFract="0.7488128"
                           z3="8.4788"
                           zFract="0.38158416"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10368"
                           xFract="0.24925118"
                           y3="-0.01947"
                           yFract="-0.00230687"
                           z3="4.24946"
                           zFract="0.19124482"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08497"
                           xFract="0.24703436"
                           y3="2.13187"
                           yFract="0.25259123"
                           z3="6.33953"
                           zFract="0.28530738"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10544"
                           xFract="0.24945972"
                           y3="-0.00171"
                           yFract="-0.00020261"
                           z3="8.43838"
                           zFract="0.37976508"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.27202"
                           xFract="0.50616351"
                           y3="-0.00599"
                           yFract="-0.00070972"
                           z3="6.36829"
                           zFract="0.28660171"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20552"
                           xFract="0.49828436"
                           y3="2.10245"
                           yFract="0.24910545"
                           z3="4.21616"
                           zFract="0.18974617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01641"
                           xFract="0.00194431"
                           y3="4.2075"
                           yFract="0.49851896"
                           z3="6.40184"
                           zFract="0.28811161"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01559"
                           xFract="-0.00184716"
                           y3="2.12175"
                           yFract="0.25139218"
                           z3="8.63259"
                           zFract="0.3885054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35715"
                           xFract="0.75321682"
                           y3="2.09832"
                           yFract="0.24861611"
                           z3="6.39543"
                           zFract="0.28782313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.32086"
                           xFract="0.74891706"
                           y3="0.02255"
                           yFract="0.0026718"
                           z3="8.63416"
                           zFract="0.38857606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00231"
                           xFract="0.0002737"
                           y3="6.32419"
                           yFract="0.74931161"
                           z3="4.21668"
                           zFract="0.18976958"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04758"
                           xFract="-0.00563744"
                           y3="0.03512"
                           yFract="0.00416114"
                           z3="6.41832"
                           zFract="0.28885329"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01946"
                           xFract="-0.00230569"
                           y3="2.1237"
                           yFract="0.25162322"
                           z3="4.1934"
                           zFract="0.18872187"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22772"
                           xFract="0.50091469"
                           y3="4.20362"
                           yFract="0.49805924"
                           z3="6.36711"
                           zFract="0.2865486"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21035"
                           xFract="0.49885664"
                           y3="6.32179"
                           yFract="0.74902725"
                           z3="4.21755"
                           zFract="0.18980873"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32376"
                           xFract="0.74926066"
                           y3="0.02723"
                           yFract="0.0032263"
                           z3="4.19991"
                           zFract="0.18901485"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01671"
                           xFract="-0.00197986"
                           y3="2.12843"
                           yFract="0.25218365"
                           z3="6.2538"
                           zFract="0.28144914"/>
                     <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="2.14218"
                           xFract="0.2538128"
                           y3="0.01909"
                           yFract="0.00226185"
                           z3="6.36907"
                           zFract="0.28663681"/>
                     <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="0.02915"
                           xFract="0.00345379"
                           y3="0.00145"
                           yFract="0.0001718"
                           z3="4.20556"
                           zFract="0.18926913"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03979"
                           xFract="-0.00471445"
                           y3="-0.01185"
                           yFract="-0.00140403"
                           z3="8.55225"
                           zFract="0.38488974"/>
                     <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="2.15714"
                           xFract="0.25558531"
                           y3="2.10697"
                           yFract="0.249641"
                           z3="4.23175"
                           zFract="0.19044779"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12509"
                           xFract="0.25178791"
                           y3="2.13329"
                           yFract="0.25275948"
                           z3="8.44582"
                           zFract="0.38009991"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.24516"
                           xFract="0.50298104"
                           y3="2.07279"
                           yFract="0.24559123"
                           z3="6.35355"
                           zFract="0.28593834"/>
                     <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="6.32416"
                           xFract="0.74930806"
                           y3="-0.1817"
                           yFract="-0.02152844"
                           z3="6.24819"
                           zFract="0.28119667"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49563863"
                           y3="-0.07041"
                           yFract="-0.00834242"
                           z3="4.23295"
                           zFract="0.1905018"/>
                     <atom elementType="O"
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                           x3="4.25978"
                           xFract="0.50471327"
                           y3="0.02574"
                           yFract="0.00304976"
                           z3="8.49494"
                           zFract="0.38231053"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.25403"
                           xFract="0.74099882"
                           y3="2.20978"
                           yFract="0.26182227"
                           z3="4.30772"
                           zFract="0.19386679"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32174"
                           xFract="0.74902133"
                           y3="2.23992"
                           yFract="0.26539336"
                           z3="8.45467"
                           zFract="0.3804982"/>
                     <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="0.01748"
                           xFract="0.00207109"
                           y3="6.31647"
                           yFract="0.74839692"
                           z3="6.44479"
                           zFract="0.29004455"/>
                     <atom elementType="O"
                           id="a63"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.20435"
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                           z3="8.44128"
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                           z3="0.0000"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                           z3="2.10979"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           y3="4.20774"
                           yFract="0.49854739"
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                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 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.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="1.99904"
                           xFract="0.23685308"
                           y3="4.20468"
                           yFract="0.49818483"
                           z3="8.44731"
                           zFract="0.38016697"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10831"
                           xFract="0.24979976"
                           y3="6.32278"
                           yFract="0.74914455"
                           z3="6.39103"
                           zFract="0.28762511"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32641"
                           xFract="0.74957464"
                           y3="4.21748"
                           yFract="0.49970142"
                           z3="4.22886"
                           zFract="0.19031773"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22012"
                           xFract="0.50001422"
                           y3="6.31187"
                           yFract="0.7478519"
                           z3="8.45925"
                           zFract="0.38070432"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.35826"
                           xFract="0.75334834"
                           y3="4.21365"
                           yFract="0.49924763"
                           z3="8.43326"
                           zFract="0.37953465"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21979"
                           xFract="0.49997512"
                           y3="2.13546"
                           yFract="0.25301659"
                           z3="8.44908"
                           zFract="0.38024662"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33929"
                           xFract="0.75110071"
                           y3="6.31334"
                           yFract="0.74802607"
                           z3="6.35174"
                           zFract="0.28585689"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08924"
                           xFract="0.24754028"
                           y3="4.2294"
                           yFract="0.50111374"
                           z3="4.21442"
                           zFract="0.18966787"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03325"
                           xFract="-0.00393957"
                           y3="6.3276"
                           yFract="0.74971564"
                           z3="8.49454"
                           zFract="0.38229253"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10799"
                           xFract="0.24976185"
                           y3="-0.01773"
                           yFract="-0.00210071"
                           z3="4.26179"
                           zFract="0.19179973"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08256"
                           xFract="0.24674882"
                           y3="2.13171"
                           yFract="0.25257227"
                           z3="6.35092"
                           zFract="0.28581998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1045"
                           xFract="0.24934834"
                           y3="-0.00219"
                           yFract="-0.00025948"
                           z3="8.45455"
                           zFract="0.3804928"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2720"
                           xFract="0.50616114"
                           y3="-0.01349"
                           yFract="-0.00159834"
                           z3="6.37764"
                           zFract="0.2870225"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20259"
                           xFract="0.4979372"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="4.22513"
                           zFract="0.19014986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01415"
                           xFract="0.00167654"
                           y3="4.2079"
                           yFract="0.49856635"
                           z3="6.40465"
                           zFract="0.28823807"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0123"
                           xFract="-0.00145735"
                           y3="2.12044"
                           yFract="0.25123697"
                           z3="8.64742"
                           zFract="0.38917282"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.36287"
                           xFract="0.75389455"
                           y3="2.10104"
                           yFract="0.24893839"
                           z3="6.40881"
                           zFract="0.28842529"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31873"
                           xFract="0.74866469"
                           y3="0.02886"
                           yFract="0.00341943"
                           z3="8.63964"
                           zFract="0.38882268"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="6.32158"
                           yFract="0.74900237"
                           z3="4.21904"
                           zFract="0.18987579"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04281"
                           xFract="-0.00507227"
                           y3="0.03501"
                           yFract="0.0041481"
                           z3="6.43206"
                           zFract="0.28947165"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01748"
                           xFract="-0.00207109"
                           y3="2.12991"
                           yFract="0.252359"
                           z3="4.20454"
                           zFract="0.18922322"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22624"
                           xFract="0.50073934"
                           y3="4.20298"
                           yFract="0.49798341"
                           z3="6.37248"
                           zFract="0.28679028"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20859"
                           xFract="0.4986481"
                           y3="6.32705"
                           yFract="0.74965047"
                           z3="4.2207"
                           zFract="0.1899505"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32138"
                           xFract="0.74897867"
                           y3="0.02295"
                           yFract="0.00271919"
                           z3="4.21045"
                           zFract="0.1894892"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.01458"
                           xFract="-0.00172749"
                           y3="2.1317"
                           yFract="0.25257109"
                           z3="6.25603"
                           zFract="0.2815495"/>
                     <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="2.13796"
                           xFract="0.2533128"
                           y3="0.01696"
                           yFract="0.00200948"
                           z3="6.37779"
                           zFract="0.28702925"/>
                     <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="0.0223"
                           xFract="0.00264218"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="4.20749"
                           zFract="0.18935599"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03838"
                           xFract="-0.00454739"
                           y3="-0.0084"
                           yFract="-0.00099526"
                           z3="8.5640"
                           zFract="0.38541854"/>
                     <atom elementType="O"
                           id="a48"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a49"
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                           xFract="0.25658768"
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                           yFract="0.25044905"
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                           zFract="0.19059721"/>
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                           yFract="0.25321209"
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                           yFract="0.73440521"
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                     <bond atomRefs2="a35 a47" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
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                  </bondArray>
                  <formula concise="Cu10Mg10Ni10O40Zn10">
                     <atomArray count="10 10 10 40 10" elementType="Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.98798"
                           xFract="0.23554265"
                           y3="4.20498"
                           yFract="0.49822038"
                           z3="8.45646"
                           zFract="0.38057876"/>
                     <atom elementType="Ni"
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                           x3="2.10814"
                           xFract="0.24977962"
                           y3="6.32516"
                           yFract="0.74942654"
                           z3="6.39949"
                           zFract="0.28800585"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32538"
                           xFract="0.74945261"
                           y3="4.21558"
                           yFract="0.4994763"
                           z3="4.22943"
                           zFract="0.19034338"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22032"
                           xFract="0.50003791"
                           y3="6.30919"
                           yFract="0.74753436"
                           z3="8.46685"
                           zFract="0.38104635"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.36777"
                           xFract="0.75447512"
                           y3="4.2139"
                           yFract="0.49927725"
                           z3="8.43976"
                           zFract="0.37982718"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21901"
                           xFract="0.4998827"
                           y3="2.1362"
                           yFract="0.25310427"
                           z3="8.45699"
                           zFract="0.38060261"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33893"
                           xFract="0.75105806"
                           y3="6.31604"
                           yFract="0.74834597"
                           z3="6.35853"
                           zFract="0.28616247"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09259"
                           xFract="0.2479372"
                           y3="4.22907"
                           yFract="0.50107464"
                           z3="4.21597"
                           zFract="0.18973762"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03584"
                           xFract="-0.00424645"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="8.50517"
                           zFract="0.38277093"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10869"
                           xFract="0.24984479"
                           y3="-0.01941"
                           yFract="-0.00229976"
                           z3="4.26722"
                           zFract="0.1920441"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0829"
                           xFract="0.2467891"
                           y3="2.13244"
                           yFract="0.25265877"
                           z3="6.35991"
                           zFract="0.28622457"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10744"
                           xFract="0.24969668"
                           y3="-0.00098"
                           yFract="-0.00011611"
                           z3="8.46224"
                           zFract="0.38083888"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.27131"
                           xFract="0.50607938"
                           y3="-0.01304"
                           yFract="-0.00154502"
                           z3="6.38479"
                           zFract="0.28734428"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.20122"
                           xFract="0.49777488"
                           y3="2.11047"
                           yFract="0.25005569"
                           z3="4.22934"
                           zFract="0.19033933"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01247"
                           xFract="0.00147749"
                           y3="4.20844"
                           yFract="0.49863033"
                           z3="6.40798"
                           zFract="0.28838794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01129"
                           xFract="-0.00133768"
                           y3="2.12382"
                           yFract="0.25163744"
                           z3="8.66109"
                           zFract="0.38978803"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.36108"
                           xFract="0.75368246"
                           y3="2.10186"
                           yFract="0.24903555"
                           z3="6.41478"
                           zFract="0.28869397"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31557"
                           xFract="0.74829028"
                           y3="0.03171"
                           yFract="0.00375711"
                           z3="8.64766"
                           zFract="0.38918362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00049"
                           xFract="0.00005806"
                           y3="6.32118"
                           yFract="0.74895498"
                           z3="4.22193"
                           zFract="0.19000585"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04498"
                           xFract="-0.00532938"
                           y3="0.03382"
                           yFract="0.00400711"
                           z3="6.43681"
                           zFract="0.28968542"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01879"
                           xFract="-0.0022263"
                           y3="2.12758"
                           yFract="0.25208294"
                           z3="4.20687"
                           zFract="0.18932808"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22749"
                           xFract="0.50088744"
                           y3="4.20315"
                           yFract="0.49800355"
                           z3="6.37787"
                           zFract="0.28703285"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20827"
                           xFract="0.49861019"
                           y3="6.32461"
                           yFract="0.74936137"
                           z3="4.22574"
                           zFract="0.19017732"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32182"
                           xFract="0.74903081"
                           y3="0.02311"
                           yFract="0.00273815"
                           z3="4.21039"
                           zFract="0.1894865"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00908"
                           xFract="-0.00107583"
                           y3="2.13535"
                           yFract="0.25300355"
                           z3="6.25796"
                           zFract="0.28163636"/>
                     <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="2.13633"
                           xFract="0.25311967"
                           y3="0.01725"
                           yFract="0.00204384"
                           z3="6.3853"
                           zFract="0.28736724"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a18 a45" order="S"/>
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                     <bond atomRefs2="a21 a66" order="S"/>
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                     <bond atomRefs2="a21 a61" order="S"/>
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                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 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.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="1.97534"
                           xFract="0.23404502"
                           y3="4.20475"
                           yFract="0.49819313"
                           z3="8.46936"
                           zFract="0.38115932"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10681"
                           xFract="0.24962204"
                           y3="6.32585"
                           yFract="0.74950829"
                           z3="6.41219"
                           zFract="0.28857741"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32784"
                           xFract="0.74974408"
                           y3="4.21405"
                           yFract="0.49929502"
                           z3="4.23508"
                           zFract="0.19059766"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22375"
                           xFract="0.50044431"
                           y3="6.30352"
                           yFract="0.74686256"
                           z3="8.4828"
                           zFract="0.38176418"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37068"
                           xFract="0.75481991"
                           y3="4.21539"
                           yFract="0.49945379"
                           z3="8.45336"
                           zFract="0.38043924"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21934"
                           xFract="0.4999218"
                           y3="2.1381"
                           yFract="0.25332938"
                           z3="8.46799"
                           zFract="0.38109766"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33855"
                           xFract="0.75101303"
                           y3="6.30776"
                           yFract="0.74736493"
                           z3="6.36416"
                           zFract="0.28641584"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.09289"
                           xFract="0.24797275"
                           y3="4.22745"
                           yFract="0.5008827"
                           z3="4.21771"
                           zFract="0.18981593"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03885"
                           xFract="-0.00460308"
                           y3="6.32681"
                           yFract="0.74962204"
                           z3="8.52041"
                           zFract="0.3834568"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10661"
                           xFract="0.24959834"
                           y3="-0.0218"
                           yFract="-0.00258294"
                           z3="4.27043"
                           zFract="0.19218857"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08349"
                           xFract="0.246859"
                           y3="2.13562"
                           yFract="0.25303555"
                           z3="6.37159"
                           zFract="0.28675023"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10932"
                           xFract="0.24991943"
                           y3="0.00022"
                           yFract="0.00002607"
                           z3="8.47297"
                           zFract="0.38132178"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.27288"
                           xFract="0.5062654"
                           y3="-0.0094"
                           yFract="-0.00111374"
                           z3="6.39494"
                           zFract="0.28780108"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19939"
                           xFract="0.49755806"
                           y3="2.10857"
                           yFract="0.24983057"
                           z3="4.23279"
                           zFract="0.1904946"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01355"
                           xFract="0.00160545"
                           y3="4.20985"
                           yFract="0.49879739"
                           z3="6.4099"
                           zFract="0.28847435"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01216"
                           xFract="-0.00144076"
                           y3="2.12787"
                           yFract="0.2521173"
                           z3="8.68286"
                           zFract="0.39076778"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35682"
                           xFract="0.75317773"
                           y3="2.10134"
                           yFract="0.24897393"
                           z3="6.41961"
                           zFract="0.28891134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31247"
                           xFract="0.74792299"
                           y3="0.03431"
                           yFract="0.00406517"
                           z3="8.66467"
                           zFract="0.38994914"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00073"
                           xFract="0.00008649"
                           y3="6.32078"
                           yFract="0.74890758"
                           z3="4.22655"
                           zFract="0.19021377"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04816"
                           xFract="-0.00570616"
                           y3="0.03543"
                           yFract="0.00419787"
                           z3="6.44564"
                           zFract="0.29008281"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.02025"
                           xFract="-0.00239929"
                           y3="2.12383"
                           yFract="0.25163863"
                           z3="4.2070"
                           zFract="0.18933393"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23059"
                           xFract="0.50125474"
                           y3="4.20306"
                           yFract="0.49799289"
                           z3="6.38864"
                           zFract="0.28751755"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2088"
                           xFract="0.49867299"
                           y3="6.32278"
                           yFract="0.74914455"
                           z3="4.23391"
                           zFract="0.190545"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32084"
                           xFract="0.74891469"
                           y3="0.02451"
                           yFract="0.00290403"
                           z3="4.20813"
                           zFract="0.18938479"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00488"
                           xFract="-0.0005782"
                           y3="2.1427"
                           yFract="0.25387441"
                           z3="6.26315"
                           zFract="0.28186994"/>
                     <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="2.1343"
                           xFract="0.25287915"
                           y3="0.0189"
                           yFract="0.00223934"
                           z3="6.39818"
                           zFract="0.28794689"/>
                     <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="0.02806"
                           xFract="0.00332464"
                           y3="0.00832"
                           yFract="0.00098578"
                           z3="4.21084"
                           zFract="0.18950675"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03818"
                           xFract="-0.0045237"
                           y3="-0.01202"
                           yFract="-0.00142417"
                           z3="8.57922"
                           zFract="0.38610351"/>
                     <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="2.16952"
                           xFract="0.25705213"
                           y3="2.11503"
                           yFract="0.25059597"
                           z3="4.2456"
                           zFract="0.19107111"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.12216"
                           xFract="0.25144076"
                           y3="2.14453"
                           yFract="0.25409123"
                           z3="8.48908"
                           zFract="0.3820468"/>
                     <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="4.2200"
                           xFract="0.5000"
                           y3="2.07218"
                           yFract="0.24551896"
                           z3="6.38365"
                           zFract="0.28729298"/>
                     <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="6.32787"
                           xFract="0.74974763"
                           y3="-0.17295"
                           yFract="-0.02049171"
                           z3="6.26314"
                           zFract="0.28186949"/>
                     <atom elementType="O"
                           id="a55"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.1812"
                           xFract="0.49540284"
                           y3="-0.08574"
                           yFract="-0.01015877"
                           z3="4.24943"
                           zFract="0.19124347"/>
                     <atom elementType="O"
                           id="a57"
                           x3="4.25031"
                           xFract="0.50359123"
                           y3="0.02374"
                           yFract="0.0028128"
                           z3="8.52976"
                           zFract="0.38387759"/>
                     <atom elementType="O"
                           id="a58"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.23551"
                           xFract="0.7388045"
                           y3="2.20956"
                           yFract="0.26179621"
                           z3="4.32081"
                           zFract="0.1944559"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.32779"
                           xFract="0.74973815"
                           y3="2.24145"
                           yFract="0.26557464"
                           z3="8.48031"
                           zFract="0.38165212"/>
                     <atom elementType="O"
                           id="a61"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                  <formula concise="Cu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.23">
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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="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.1100"
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                           xFract="0.0000"
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                           y3="0.0000"
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                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Ni"
                           id="a1"
                           x3="1.97498"
                           xFract="0.23400237"
                           y3="4.20413"
                           yFract="0.49811967"
                           z3="8.4720"
                           zFract="0.38127813"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1072"
                           xFract="0.24966825"
                           y3="6.32498"
                           yFract="0.74940521"
                           z3="6.41342"
                           zFract="0.28863276"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32937"
                           xFract="0.74992536"
                           y3="4.21461"
                           yFract="0.49936137"
                           z3="4.23705"
                           zFract="0.19068632"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22478"
                           xFract="0.50056635"
                           y3="6.30439"
                           yFract="0.74696564"
                           z3="8.48564"
                           zFract="0.38189199"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3702"
                           xFract="0.75476303"
                           y3="4.21349"
                           yFract="0.49922867"
                           z3="8.45765"
                           zFract="0.38063231"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22044"
                           xFract="0.50005213"
                           y3="2.13729"
                           yFract="0.25323341"
                           z3="8.46935"
                           zFract="0.38115887"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33834"
                           xFract="0.75098815"
                           y3="6.31899"
                           yFract="0.7486955"
                           z3="6.36697"
                           zFract="0.2865423"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08979"
                           xFract="0.24760545"
                           y3="4.22752"
                           yFract="0.500891"
                           z3="4.21795"
                           zFract="0.18982673"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.03766"
                           xFract="-0.00446209"
                           y3="6.32745"
                           yFract="0.74969787"
                           z3="8.52163"
                           zFract="0.3835117"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10614"
                           xFract="0.24954265"
                           y3="-0.02114"
                           yFract="-0.00250474"
                           z3="4.26977"
                           zFract="0.19215887"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08228"
                           xFract="0.24671564"
                           y3="2.13521"
                           yFract="0.25298697"
                           z3="6.37108"
                           zFract="0.28672727"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10685"
                           xFract="0.24962678"
                           y3="-0.00094"
                           yFract="-0.00011137"
                           z3="8.47328"
                           zFract="0.38133573"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.27374"
                           xFract="0.5063673"
                           y3="-0.00952"
                           yFract="-0.00112796"
                           z3="6.39568"
                           zFract="0.28783438"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19891"
                           xFract="0.49750118"
                           y3="2.10519"
                           yFract="0.24943009"
                           z3="4.23116"
                           zFract="0.19042124"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01587"
                           xFract="0.00188033"
                           y3="4.20953"
                           yFract="0.49875948"
                           z3="6.40886"
                           zFract="0.28842754"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.01478"
                           xFract="-0.00175118"
                           y3="2.12756"
                           yFract="0.25208057"
                           z3="8.68384"
                           zFract="0.39081188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35785"
                           xFract="0.75329976"
                           y3="2.09932"
                           yFract="0.2487346"
                           z3="6.41849"
                           zFract="0.28886094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31366"
                           xFract="0.74806398"
                           y3="0.03235"
                           yFract="0.00383294"
                           z3="8.66848"
                           zFract="0.39012061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00045"
                           xFract="0.00005332"
                           y3="6.32146"
                           yFract="0.74898815"
                           z3="4.2266"
                           zFract="0.19021602"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04843"
                           xFract="-0.00573815"
                           y3="0.0382"
                           yFract="0.00452607"
                           z3="6.44843"
                           zFract="0.29020837"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01945"
                           xFract="-0.0023045"
                           y3="2.12447"
                           yFract="0.25171445"
                           z3="4.20765"
                           zFract="0.18936319"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22952"
                           xFract="0.50112796"
                           y3="4.20367"
                           yFract="0.49806517"
                           z3="6.38855"
                           zFract="0.2875135"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20842"
                           xFract="0.49862796"
                           y3="6.32524"
                           yFract="0.74943602"
                           z3="4.2343"
                           zFract="0.19056256"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31953"
                           xFract="0.74875948"
                           y3="0.02411"
                           yFract="0.00285664"
                           z3="4.21107"
                           zFract="0.1895171"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00996"
                           xFract="-0.00118009"
                           y3="2.14602"
                           yFract="0.25426777"
                           z3="6.26382"
                           zFract="0.28190009"/>
                     <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="2.13345"
                           xFract="0.25277844"
                           y3="0.01922"
                           yFract="0.00227725"
                           z3="6.39851"
                           zFract="0.28796175"/>
                     <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="0.02824"
                           xFract="0.00334597"
                           y3="0.00639"
                           yFract="0.00075711"
                           z3="4.21278"
                           zFract="0.18959406"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.04007"
                           xFract="-0.00474763"
                           y3="-0.01335"
                           yFract="-0.00158175"
                           z3="8.5791"
                           zFract="0.38609811"/>
                     <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="2.16761"
                           xFract="0.25682583"
                           y3="2.11465"
                           yFract="0.25055095"
                           z3="4.24577"
                           zFract="0.19107876"/>
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                           id="a50"
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                           xFract="0.25131161"
                           y3="2.14377"
                           yFract="0.25400118"
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                           zFract="0.38205896"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50050355"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a35 a47" order="S"/>
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                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
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                     <bond atomRefs2="a38 a79" order="S"/>
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                     <bond atomRefs2="a40 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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="1.97511"
                           xFract="0.23401777"
                           y3="4.20417"
                           yFract="0.49812441"
                           z3="8.47172"
                           zFract="0.38126553"/>
                     <atom elementType="Ni"
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                           x3="2.10719"
                           xFract="0.24966706"
                           y3="6.32504"
                           yFract="0.74941232"
                           z3="6.41322"
                           zFract="0.28862376"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="6.32923"
                           xFract="0.74990877"
                           y3="4.21459"
                           yFract="0.499359"
                           z3="4.23685"
                           zFract="0.19067732"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.22467"
                           xFract="0.50055332"
                           y3="6.3044"
                           yFract="0.74696682"
                           z3="8.48528"
                           zFract="0.38187579"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.37026"
                           xFract="0.75477014"
                           y3="4.21358"
                           yFract="0.49923934"
                           z3="8.45724"
                           zFract="0.38061386"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.22036"
                           xFract="0.50004265"
                           y3="2.13731"
                           yFract="0.25323578"
                           z3="8.46916"
                           zFract="0.38115032"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33835"
                           xFract="0.75098934"
                           y3="6.31849"
                           yFract="0.74863626"
                           z3="6.36677"
                           zFract="0.2865333"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.08999"
                           xFract="0.24762915"
                           y3="4.22754"
                           yFract="0.50089336"
                           z3="4.21792"
                           zFract="0.18982538"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.0377"
                           xFract="-0.00446682"
                           y3="6.3274"
                           yFract="0.74969194"
                           z3="8.52141"
                           zFract="0.3835018"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a11"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10621"
                           xFract="0.24955095"
                           y3="-0.02115"
                           yFract="-0.00250592"
                           z3="4.2698"
                           zFract="0.19216022"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08235"
                           xFract="0.24672393"
                           y3="2.13519"
                           yFract="0.2529846"
                           z3="6.3710"
                           zFract="0.28672367"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.10699"
                           xFract="0.24964336"
                           y3="-0.00088"
                           yFract="-0.00010427"
                           z3="8.47315"
                           zFract="0.38132988"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.27366"
                           xFract="0.50635782"
                           y3="-0.00957"
                           yFract="-0.00113389"
                           z3="6.39553"
                           zFract="0.28782763"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.19896"
                           xFract="0.49750711"
                           y3="2.10544"
                           yFract="0.24945972"
                           z3="4.23124"
                           zFract="0.19042484"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01571"
                           xFract="0.00186137"
                           y3="4.20953"
                           yFract="0.49875948"
                           z3="6.40891"
                           zFract="0.28842979"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="-0.0146"
                           xFract="-0.00172986"
                           y3="2.12755"
                           yFract="0.25207938"
                           z3="8.68355"
                           zFract="0.39079883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.35785"
                           xFract="0.75329976"
                           y3="2.09945"
                           yFract="0.24875"
                           z3="6.41853"
                           zFract="0.28886274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="6.31361"
                           xFract="0.74805806"
                           y3="0.03245"
                           yFract="0.00384479"
                           z3="8.66805"
                           zFract="0.39010126"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00046"
                           xFract="0.0000545"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="4.22654"
                           zFract="0.19021332"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04839"
                           xFract="-0.00573341"
                           y3="0.0380"
                           yFract="0.00450237"
                           z3="6.44817"
                           zFract="0.29019667"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="-0.01949"
                           xFract="-0.00230924"
                           y3="2.12447"
                           yFract="0.25171445"
                           z3="4.20763"
                           zFract="0.18936229"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22954"
                           xFract="0.50113033"
                           y3="4.20364"
                           yFract="0.49806161"
                           z3="6.38843"
                           zFract="0.2875081"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20843"
                           xFract="0.49862915"
                           y3="6.32511"
                           yFract="0.74942062"
                           z3="4.23419"
                           zFract="0.19055761"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31963"
                           xFract="0.74877133"
                           y3="0.02411"
                           yFract="0.00285664"
                           z3="4.21094"
                           zFract="0.18951125"/>
                     <atom elementType="O"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a42"
                           x3="-0.00968"
                           xFract="-0.00114692"
                           y3="2.14574"
                           yFract="0.2542346"
                           z3="6.26372"
                           zFract="0.28189559"/>
                     <atom elementType="O"
                           id="a43"
                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a48" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a16 a44" order="S"/>
                     <bond atomRefs2="a16 a50" order="S"/>
                     <bond atomRefs2="a16 a47" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a57" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a17 a49" order="S"/>
                     <bond atomRefs2="a17 a48" order="S"/>
                     <bond atomRefs2="a17 a43" order="S"/>
                     <bond atomRefs2="a17 a41" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a63" order="S"/>
                     <bond atomRefs2="a17 a51" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a45" order="S"/>
                     <bond atomRefs2="a18 a41" order="S"/>
                     <bond atomRefs2="a18 a43" order="S"/>
                     <bond atomRefs2="a19 a56" order="S"/>
                     <bond atomRefs2="a19 a52" order="S"/>
                     <bond atomRefs2="a19 a57" order="S"/>
                     <bond atomRefs2="a19 a54" order="S"/>
                     <bond atomRefs2="a19 a44" order="S"/>
                     <bond atomRefs2="a20 a56" order="S"/>
                     <bond atomRefs2="a20 a55" order="S"/>
                     <bond atomRefs2="a20 a51" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a43" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a21 a61" order="S"/>
                     <bond atomRefs2="a21 a63" order="S"/>
                     <bond atomRefs2="a21 a41" order="S"/>
                     <bond atomRefs2="a22 a71" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a68" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a51" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a24 a62" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a25 a47" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a26 a58" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a51" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a60" order="S"/>
                     <bond atomRefs2="a27 a52" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a30 a48" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a63" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a71" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a69" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a73" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a34 a71" order="S"/>
                     <bond atomRefs2="a34 a73" order="S"/>
                     <bond atomRefs2="a34 a75" order="S"/>
                     <bond atomRefs2="a34 a76" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a35 a42" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a46" order="S"/>
                     <bond atomRefs2="a36 a41" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a76" order="S"/>
                     <bond atomRefs2="a37 a72" order="S"/>
                     <bond atomRefs2="a37 a74" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a64" order="S"/>
                     <bond atomRefs2="a38 a71" order="S"/>
                     <bond atomRefs2="a38 a72" order="S"/>
                     <bond atomRefs2="a38 a76" order="S"/>
                     <bond atomRefs2="a38 a79" order="S"/>
                     <bond atomRefs2="a38 a69" order="S"/>
                     <bond atomRefs2="a39 a68" order="S"/>
                     <bond atomRefs2="a39 a63" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a39 a48" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a40 a56" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 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">0.014 0.003 0.001 0.013 0.015 0.012 0.005 -0.001 0.009 0.007 0.002 0.002 0.000 0.001 -0.001 0.002 -0.001 0.001 -0.001 0.000 -0.002 -0.004 0.003 -0.006 0.016 0.002 0.002 0.004 -0.000 0.002 0.001 -0.000 0.002 -0.001 -0.000 -0.000 -0.003 0.002 0.008 -0.003 -0.000 -0.000 0.000 0.005 -0.000 0.000 0.001 -0.000 0.002 0.006 -0.004 0.000 -0.002 0.002 0.000 -0.000 0.006 0.001 -0.006 0.003 0.003 0.018 0.007 0.017 0.007 0.002 0.011 0.001 0.009 0.014 -0.000 0.015 0.002 0.004 0.005 -0.000 0.014 0.004 0.000 0.014</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="80">0.015 0.004 0.012 0.023 0.009 0.013 0.003 -0.002 0.016 0.006 0.003 0.002 0.001 0.000 -0.001 0.001 -0.002 0.002 -0.000 0.001 -0.003 -0.003 0.004 -0.003 0.008 0.003 0.003 0.002 -0.000 -0.003 0.002 0.001 -0.001 0.003 0.003 -0.002 0.001 0.000 0.010 -0.003 -0.007 -0.000 0.003 0.060 -0.005 0.008 -0.014 -0.010 -0.006 0.047 -0.156 0.022 -0.044 -0.012 -0.016 -0.010 0.040 -0.029 -0.190 -0.071 0.052 0.271 0.117 0.233 0.129 0.132 0.153 0.016 0.115 0.178 -0.030 0.210 0.042 0.110 0.045 -0.004 0.116 0.045 -0.001 0.130</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="80">1.418 1.512 -1.230 1.397 0.917 1.230 1.009 1.445 1.323 1.457 0.001 0.001 0.000 -0.000 -0.001 -0.000 -0.001 0.001 -0.000 0.000 0.628 -0.006 -0.407 0.538 -0.267 -0.546 -0.441 -0.211 -0.032 -0.256 0.003 0.007 -0.009 0.013 0.010 -0.008 0.012 0.001 0.010 -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">1.446 1.519 -1.217 1.434 0.941 1.255 1.018 1.443 1.348 1.471 0.006 0.005 0.001 0.001 -0.003 0.002 -0.003 0.004 -0.001 0.001 0.623 -0.013 -0.400 0.530 -0.242 -0.541 -0.436 -0.205 -0.032 -0.258 0.006 0.008 -0.007 0.015 0.013 -0.010 0.010 0.002 0.028 -0.009 -0.007 -0.000 0.003 0.064 -0.005 0.008 -0.014 -0.011 -0.004 0.053 -0.161 0.022 -0.045 -0.010 -0.016 -0.010 0.046 -0.028 -0.197 -0.068 0.055 0.290 0.124 0.250 0.136 0.134 0.164 0.017 0.124 0.192 -0.030 0.225 0.044 0.114 0.049 -0.004 0.130 0.049 -0.001 0.144</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.269</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.794</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.517</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.580</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.18770973</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-422.18330242</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-422.18550608</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3692</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1352726E-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="1.97236"
                        xFract="0.23369194"
                        y3="4.20309"
                        yFract="0.49799645"
                        z3="8.4771"
                        zFract="0.38150765"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.10826"
                        xFract="0.24979384"
                        y3="6.32572"
                        yFract="0.74949289"
                        z3="6.4150"
                        zFract="0.28870387"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="6.32853"
                        xFract="0.74982583"
                        y3="4.21383"
                        yFract="0.49926896"
                        z3="4.24108"
                        zFract="0.19086769"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.22541"
                        xFract="0.500641"
                        y3="6.30585"
                        yFract="0.74713863"
                        z3="8.48782"
                        zFract="0.3819901"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.37353"
                        xFract="0.75515758"
                        y3="4.21457"
                        yFract="0.49935664"
                        z3="8.46152"
                        zFract="0.38080648"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.22087"
                        xFract="0.50010308"
                        y3="2.13664"
                        yFract="0.2531564"
                        z3="8.47176"
                        zFract="0.38126733"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.3389"
                        xFract="0.7510545"
                        y3="6.31672"
                        yFract="0.74842654"
                        z3="6.3711"
                        zFract="0.28672817"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.09039"
                        xFract="0.24767654"
                        y3="4.22821"
                        yFract="0.50097275"
                        z3="4.21885"
                        zFract="0.18986724"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.0365"
                        xFract="-0.00432464"
                        y3="6.32518"
                        yFract="0.74942891"
                        z3="8.5244"
                        zFract="0.38363636"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.10604"
                        xFract="0.24953081"
                        y3="-0.02096"
                        yFract="-0.00248341"
                        z3="4.27068"
                        zFract="0.19219982"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="2.08169"
                        xFract="0.24664573"
                        y3="2.13416"
                        yFract="0.25286256"
                        z3="6.3720"
                        zFract="0.28676868"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.10521"
                        xFract="0.24943246"
                        y3="-0.00214"
                        yFract="-0.00025355"
                        z3="8.4746"
                        zFract="0.38139514"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="4.27162"
                        xFract="0.50611611"
                        y3="-0.00824"
                        yFract="-0.0009763"
                        z3="6.39866"
                        zFract="0.2879685"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.1992"
                        xFract="0.49753555"
                        y3="2.10418"
                        yFract="0.24931043"
                        z3="4.23033"
                        zFract="0.19038389"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.01567"
                        xFract="0.00185664"
                        y3="4.21129"
                        yFract="0.49896801"
                        z3="6.40934"
                        zFract="0.28844914"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-0.01782"
                        xFract="-0.00211137"
                        y3="2.12857"
                        yFract="0.25220024"
                        z3="8.68676"
                        zFract="0.39094329"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.35771"
                        xFract="0.75328318"
                        y3="2.09846"
                        yFract="0.2486327"
                        z3="6.41869"
                        zFract="0.28886994"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="6.31382"
                        xFract="0.74808294"
                        y3="0.02955"
                        yFract="0.00350118"
                        z3="8.67478"
                        zFract="0.39040414"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="0.00047"
                        xFract="0.00005569"
                        y3="6.32236"
                        yFract="0.74909479"
                        z3="4.22693"
                        zFract="0.19023087"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="-0.04865"
                        xFract="-0.00576422"
                        y3="0.0410"
                        yFract="0.00485782"
                        z3="6.45138"
                        zFract="0.29034113"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="-0.01914"
                        xFract="-0.00226777"
                        y3="2.1237"
                        yFract="0.25162322"
                        z3="4.20802"
                        zFract="0.18937984"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.22998"
                        xFract="0.50118246"
                        y3="4.20613"
                        yFract="0.49835664"
                        z3="6.38954"
                        zFract="0.28755806"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="4.20808"
                        xFract="0.49858768"
                        y3="6.32378"
                        yFract="0.74926303"
                        z3="4.23482"
                        zFract="0.19058596"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.31947"
                        xFract="0.74875237"
                        y3="0.02375"
                        yFract="0.00281398"
                        z3="4.21173"
                        zFract="0.1895468"/>
                  <atom elementType="O"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-0.01435"
                        xFract="-0.00170024"
                        y3="2.14986"
                        yFract="0.25472275"
                        z3="6.26481"
                        zFract="0.28194464"/>
                  <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"
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   </module>
</module>
